Molecule

Sisomicin

AlkaPlorer ID: AK010888

Synonym: None

IUPAC Name: (2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-4,6-diamino-3-[[(2S,3R)-3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol

Structure

SMILES: CN[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3OC(CN)=CC[C@H]3N)[C@@H](N)C[C@H]2N)OC[C@]1(C)O

InChI: InChI=1S/C19H37N5O7/c1-19(27)7-28-18(13(26)16(19)24-2)31-15-11(23)5-10(22)14(12(15)25)30-17-9(21)4-3-8(6-20)29-17/h3,9-18,24-27H,4-7,20-23H2,1-2H3/t9-,10+,11-,12+,13-,14-,15+,16-,17-,18-,19+/m1/s1

InChIKey: URWAJWIAIPFPJE-YFMIWBNJSA-N

Reference

Structure of sisomicin, a novel unsaturated aminocyclitol antibiotic from Micromonospora inyoensis

PubChem CID: 36119

CAS: 32385-11-8

LOTUS: LTS0006195

{

NPAtlas: NPA009502

Source

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
None	Micromonospora	Micromonosporaceae	Micromonosporales	Actinomycetes	Actinomycetota	None	Bacteria

Properties Information

Molecule Weight: 447.5330000000002

TPSA？: 213.72

MolLogP？: -3.851499999999994

Number of H-Donors: 8

Number of H-Acceptors: 12

RingCount: 3

Activities Information

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi
Acinetobacter	Acinetobacter	MIC	0.5	ug.mL-1	10.1128/aac.00572-10
Acinetobacter baumannii	Acinetobacter baumannii	MIC	0.5	ug.mL-1	10.1039/C5MD00429B
Acinetobacter baumannii	Acinetobacter baumannii	MIC	0.5	ug.mL-1	10.1128/aac.00572-10
Acinetobacter baumannii	Acinetobacter baumannii	MIC	8.0	ug.mL-1	10.1128/aac.00572-10
Acinetobacter baumannii	Acinetobacter baumannii	MIC	64.0	ug.mL-1	10.1039/C5MD00429B
Acinetobacter calcoaceticus	Acinetobacter calcoaceticus	MIC	32.0	ug.mL-1	10.1128/aac.00572-10
Bacillus anthracis	Bacillus anthracis	MIC	0.25	ug.mL-1	10.1021/acsmedchemlett.5b00255
Bacillus cereus	Bacillus cereus	MIC	9.4	ug.mL-1	10.1021/acsmedchemlett.5b00255
Bacillus subtilis	Bacillus subtilis	MIC	0.01	ug.mL-1	10.1021/jm00200a009
Bacillus subtilis	Bacillus subtilis	MIC	4.7	ug.mL-1	10.1021/acsmedchemlett.5b00255
Bos taurus	Progesterone receptor	IC50	nan	None	None
Bos taurus	Progesterone receptor	Ki	nan	None	None
Cavia porcellus	Leukotriene C4 synthase	IC50	nan	None	None
Cavia porcellus	Leukotriene C4 synthase	Ki	nan	None	None
Cavia porcellus	Serotonin 4 (5-HT4) receptor	IC50	nan	None	None
Cavia porcellus	Serotonin 4 (5-HT4) receptor	Ki	nan	None	None
Entamoeba histolytica	Entamoeba histolytica	Activity	nan	None	10.1021/jm00200a009
Enterobacter cloacae	Enterobacter cloacae	MIC	64.0	ug.mL-1	10.1039/C5MD00429B
Escherichia coli	Escherichia coli	MIC	0.06	ug.mL-1	10.1128/aac.00926-07
Escherichia coli	Escherichia coli	MIC	0.125	ug.mL-1	10.1128/aac.00795-06
Escherichia coli	Escherichia coli	MIC	0.13	ug.mL-1	10.1128/aac.00926-07
Escherichia coli	Escherichia coli	MIC	0.25	ug.mL-1	10.1039/C5MD00429B
Escherichia coli	Escherichia coli	MIC	0.25	ug.mL-1	10.1128/aac.00572-10
Escherichia coli	Escherichia coli	MIC	0.25	ug.mL-1	10.1128/aac.00838-06
Escherichia coli	Escherichia coli	MIC	0.25	ug.mL-1	10.1128/aac.01444-09
Escherichia coli	Escherichia coli	MIC	0.5	ug.mL-1	10.1039/C5MD00429B
Escherichia coli	Escherichia coli	MIC	0.5	ug.mL-1	10.1128/aac.00572-10
Escherichia coli	Escherichia coli	MIC	0.5	ug.mL-1	10.1128/aac.01360-08
Escherichia coli	Escherichia coli	MIC	0.75	ug.mL-1	10.1021/jm00200a009
Escherichia coli	Escherichia coli	MIC	1.0	ug.mL-1	10.1128/aac.01360-08
Escherichia coli	Escherichia coli	MIC	2.0	ug.mL-1	10.1128/aac.01360-08
Escherichia coli	Escherichia coli	MIC	4.0	ug.mL-1	10.1128/aac.01444-09
Escherichia coli	Escherichia coli	MIC	7.5	ug.mL-1	10.1021/jm00200a009
Escherichia coli	Escherichia coli	MIC	8.0	ug.mL-1	10.1128/aac.00838-06
Escherichia coli	Escherichia coli	MIC	8.0	ug.mL-1	10.1128/aac.01444-09
Escherichia coli	Escherichia coli	MIC	17.5	ug.mL-1	10.1021/jm00200a009
Escherichia coli	Escherichia coli	MIC	32.0	ug.mL-1	10.1039/C5MD00429B
Escherichia coli	Escherichia coli	MIC	32.0	ug.mL-1	10.1128/aac.00572-10
Escherichia coli	Escherichia coli	MIC	64.0	ug.mL-1	10.1039/C5MD00429B
Escherichia coli	Escherichia coli	MIC	64.0	ug.mL-1	10.1128/aac.00572-10
Escherichia coli	Escherichia coli	MIC	256.0	ug.mL-1	10.1128/aac.00926-07
Haemophilus influenzae	Haemophilus influenzae	MIC	4.7	ug.mL-1	10.1021/acsmedchemlett.5b00255
Homo sapiens	Acetylcholinesterase	IC50	nan	None	None
Homo sapiens	Acetylcholinesterase	Ki	nan	None	None
Homo sapiens	Adenosine A1 receptor	IC50	nan	None	None
Homo sapiens	Adenosine A1 receptor	Ki	nan	None	None
Homo sapiens	Adenosine A2a receptor	IC50	nan	None	None
Homo sapiens	Adenosine A2a receptor	Ki	nan	None	None
Homo sapiens	Adenosine A3 receptor	IC50	nan	None	None
Homo sapiens	Adenosine A3 receptor	Ki	nan	None	None
Homo sapiens	Alpha-1d adrenergic receptor	IC50	nan	None	None
Homo sapiens	Alpha-1d adrenergic receptor	Ki	nan	None	None
Homo sapiens	Alpha-2a adrenergic receptor	IC50	nan	None	None
Homo sapiens	Alpha-2a adrenergic receptor	Ki	nan	None	None
Homo sapiens	Alpha-2b adrenergic receptor	IC50	nan	None	None
Homo sapiens	Alpha-2b adrenergic receptor	Ki	nan	None	None
Homo sapiens	Alpha-2c adrenergic receptor	IC50	nan	None	None
Homo sapiens	Alpha-2c adrenergic receptor	Ki	nan	None	None
Homo sapiens	Angiotensin II type 2 (AT-2) receptor	IC50	nan	None	None
Homo sapiens	Angiotensin II type 2 (AT-2) receptor	Ki	nan	None	None
Homo sapiens	Beta-1 adrenergic receptor	IC50	nan	None	None
Homo sapiens	Beta-1 adrenergic receptor	Ki	nan	None	None
Homo sapiens	Beta-2 adrenergic receptor	IC50	nan	None	None
Homo sapiens	Beta-2 adrenergic receptor	Ki	nan	None	None
Homo sapiens	Beta-3 adrenergic receptor	IC50	nan	None	None
Homo sapiens	Beta-3 adrenergic receptor	Ki	nan	None	None
Homo sapiens	Bradykinin B2 receptor	IC50	nan	None	None
Homo sapiens	Bradykinin B2 receptor	Ki	nan	None	None
Homo sapiens	Calcitonin receptor	IC50	nan	None	None
Homo sapiens	Calcitonin receptor	Ki	nan	None	None
Homo sapiens	Cannabinoid CB1 receptor	IC50	nan	None	None
Homo sapiens	Cannabinoid CB1 receptor	Ki	nan	None	None
Homo sapiens	Carbonic anhydrase II	IC50	nan	None	None
Homo sapiens	Carbonic anhydrase II	Ki	nan	None	None
Homo sapiens	Caspase-1	IC50	nan	None	None
Homo sapiens	Caspase-1	Ki	nan	None	None
Homo sapiens	Cathepsin G	IC50	nan	None	None
Homo sapiens	Cathepsin G	Ki	nan	None	None
Homo sapiens	C-C chemokine receptor type 2	IC50	nan	None	None
Homo sapiens	C-C chemokine receptor type 2	Ki	nan	None	None
Homo sapiens	C-C chemokine receptor type 4	IC50	nan	None	None
Homo sapiens	C-C chemokine receptor type 4	Ki	nan	None	None
Homo sapiens	C-C chemokine receptor type 5	IC50	nan	None	None
Homo sapiens	C-C chemokine receptor type 5	Ki	nan	None	None
Homo sapiens	Cholecystokinin A receptor	IC50	nan	None	None
Homo sapiens	Cholecystokinin A receptor	Ki	nan	None	None
Homo sapiens	Cyclooxygenase-1	IC50	nan	None	None
Homo sapiens	Cyclooxygenase-1	Ki	nan	None	None
Homo sapiens	Cyclooxygenase-2	IC50	nan	None	None
Homo sapiens	Cyclooxygenase-2	Ki	nan	None	None
Homo sapiens	Cysteinyl leukotriene receptor 1	IC50	nan	None	None
Homo sapiens	Cysteinyl leukotriene receptor 1	Ki	nan	None	None
Homo sapiens	Cytochrome P450 1A2	IC50	nan	None	None
Homo sapiens	Cytochrome P450 1A2	Ki	nan	None	None
Homo sapiens	Cytochrome P450 2A6	IC50	nan	None	None
Homo sapiens	Cytochrome P450 2A6	Ki	nan	None	None
Homo sapiens	Cytochrome P450 2C19	IC50	nan	None	None
Homo sapiens	Cytochrome P450 2C19	Ki	nan	None	None
Homo sapiens	Cytochrome P450 2C9	IC50	nan	None	None
Homo sapiens	Cytochrome P450 2C9	Ki	nan	None	None
Homo sapiens	Cytochrome P450 2D6	IC50	nan	None	None
Homo sapiens	Cytochrome P450 2D6	Ki	nan	None	None
Homo sapiens	Cytochrome P450 2E1	IC50	nan	None	None
Homo sapiens	Cytochrome P450 2E1	Ki	nan	None	None
Homo sapiens	Cytochrome P450 3A4	IC50	nan	None	None
Homo sapiens	Cytochrome P450 3A4	Ki	nan	None	None
Homo sapiens	Delta opioid receptor	IC50	nan	None	None
Homo sapiens	Delta opioid receptor	Ki	nan	None	None
Homo sapiens	Dopamine D1 receptor	IC50	nan	None	None
Homo sapiens	Dopamine D1 receptor	Ki	nan	None	None
Homo sapiens	Dopamine D2 receptor	IC50	nan	None	None
Homo sapiens	Dopamine D2 receptor	Ki	nan	None	None
Homo sapiens	Dopamine D3 receptor	IC50	nan	None	None
Homo sapiens	Dopamine D3 receptor	Ki	nan	None	None
Homo sapiens	Dopamine D4 receptor	IC50	nan	None	None
Homo sapiens	Dopamine D4 receptor	Ki	nan	None	None
Homo sapiens	Dopamine transporter	IC50	nan	None	None
Homo sapiens	Dopamine transporter	Ki	nan	None	None
Homo sapiens	Endothelin receptor ET-A	IC50	nan	None	None
Homo sapiens	Endothelin receptor ET-A	Ki	nan	None	None
Homo sapiens	Epidermal growth factor receptor erbB1	IC50	nan	None	None
Homo sapiens	Epidermal growth factor receptor erbB1	Ki	nan	None	None
Homo sapiens	Estrogen receptor alpha	IC50	nan	None	None
Homo sapiens	Estrogen receptor alpha	Ki	nan	None	None
Homo sapiens	Estrogen receptor beta	IC50	nan	None	None
Homo sapiens	Estrogen receptor beta	Ki	nan	None	None
Homo sapiens	Glucocorticoid receptor	IC50	nan	None	None
Homo sapiens	Glucocorticoid receptor	Ki	nan	None	None
Homo sapiens	HERG	IC50	nan	None	None
Homo sapiens	HERG	Ki	nan	None	None
Homo sapiens	Histamine H1 receptor	IC50	nan	None	None
Homo sapiens	Histamine H1 receptor	Ki	nan	None	None
Homo sapiens	Histamine H2 receptor	IC50	nan	None	None
Homo sapiens	Histamine H2 receptor	Ki	nan	None	None
Homo sapiens	Histone deacetylase 6	Inhibition	-2.92	%	10.6019/CHEMBL4808148
Homo sapiens	Histone deacetylase 6	Inhibition	-0.46	%	10.6019/CHEMBL4808148
Homo sapiens	HMG-CoA reductase	IC50	nan	None	None
Homo sapiens	HMG-CoA reductase	Ki	nan	None	None
Homo sapiens	Homo sapiens	CL	1.0	mL.min-1.kg-1	10.1021/jm900403j
Homo sapiens	Homo sapiens	CL_renal	0.76	mL.min-1.kg-1	10.1021/jm900403j
Homo sapiens	Interleukin-8 receptor A	IC50	nan	None	None
Homo sapiens	Interleukin-8 receptor A	Ki	nan	None	None
Homo sapiens	Interleukin-8 receptor B	IC50	nan	None	None
Homo sapiens	Interleukin-8 receptor B	Ki	nan	None	None
Homo sapiens	Kappa opioid receptor	IC50	nan	None	None
Homo sapiens	Kappa opioid receptor	Ki	nan	None	None
Homo sapiens	Leukocyte common antigen	IC50	nan	None	None
Homo sapiens	Leukocyte common antigen	Ki	nan	None	None
Homo sapiens	Leukocyte elastase	IC50	nan	None	None
Homo sapiens	Leukocyte elastase	Ki	nan	None	None
Homo sapiens	MAP kinase ERK1	IC50	nan	None	None
Homo sapiens	MAP kinase ERK1	Ki	nan	None	None
Homo sapiens	MAP kinase ERK2	IC50	nan	None	None
Homo sapiens	MAP kinase ERK2	Ki	nan	None	None
Homo sapiens	MAP kinase p38 alpha	IC50	nan	None	None
Homo sapiens	MAP kinase p38 alpha	Ki	nan	None	None
Homo sapiens	Matrix metalloproteinase-1	IC50	nan	None	None
Homo sapiens	Matrix metalloproteinase-1	Ki	nan	None	None
Homo sapiens	Matrix metalloproteinase 9	IC50	nan	None	None
Homo sapiens	Matrix metalloproteinase 9	Ki	nan	None	None
Homo sapiens	Melanocortin receptor 3	IC50	nan	None	None
Homo sapiens	Melanocortin receptor 3	Ki	nan	None	None
Homo sapiens	Melanocortin receptor 4	IC50	nan	None	None
Homo sapiens	Melanocortin receptor 4	Ki	nan	None	None
Homo sapiens	Melanocortin receptor 5	IC50	nan	None	None
Homo sapiens	Melanocortin receptor 5	Ki	nan	None	None
Homo sapiens	Monoamine oxidase A	IC50	nan	None	None
Homo sapiens	Monoamine oxidase A	Ki	nan	None	None
Homo sapiens	Mu opioid receptor	IC50	nan	None	None
Homo sapiens	Mu opioid receptor	Ki	nan	None	None
Homo sapiens	Muscarinic acetylcholine receptor M1	IC50	nan	None	None
Homo sapiens	Muscarinic acetylcholine receptor M1	Ki	nan	None	None
Homo sapiens	Muscarinic acetylcholine receptor M2	IC50	nan	None	None
Homo sapiens	Muscarinic acetylcholine receptor M2	Ki	nan	None	None
Homo sapiens	Muscarinic acetylcholine receptor M3	IC50	nan	None	None
Homo sapiens	Muscarinic acetylcholine receptor M3	Ki	nan	None	None
Homo sapiens	Muscarinic acetylcholine receptor M4	IC50	nan	None	None
Homo sapiens	Muscarinic acetylcholine receptor M4	Ki	nan	None	None
Homo sapiens	Muscarinic acetylcholine receptor M5	IC50	nan	None	None
Homo sapiens	Muscarinic acetylcholine receptor M5	Ki	nan	None	None
Homo sapiens	Neurokinin 1 receptor	IC50	nan	None	None
Homo sapiens	Neurokinin 1 receptor	Ki	nan	None	None
Homo sapiens	Neurokinin 2 receptor	IC50	nan	None	None
Homo sapiens	Neurokinin 2 receptor	Ki	nan	None	None
Homo sapiens	Neuropeptide Y receptor type 1	IC50	nan	None	None
Homo sapiens	Neuropeptide Y receptor type 1	Ki	nan	None	None
Homo sapiens	Neuropeptide Y receptor type 2	IC50	nan	None	None
Homo sapiens	Neuropeptide Y receptor type 2	Ki	nan	None	None
Homo sapiens	Norepinephrine transporter	IC50	nan	None	None
Homo sapiens	Norepinephrine transporter	Ki	nan	None	None
Homo sapiens	Phosphodiesterase 5A	IC50	nan	None	None
Homo sapiens	Phosphodiesterase 5A	Ki	nan	None	None
Homo sapiens	Platelet activating factor receptor	IC50	nan	None	None
Homo sapiens	Platelet activating factor receptor	Ki	nan	None	None
Homo sapiens	Protein kinase C alpha	IC50	nan	None	None
Homo sapiens	Protein kinase C alpha	Ki	nan	None	None
Homo sapiens	Receptor protein-tyrosine kinase erbB-2	IC50	nan	None	None
Homo sapiens	Receptor protein-tyrosine kinase erbB-2	Ki	nan	None	None
Homo sapiens	Serine/threonine protein phosphatase 2B catalytic subunit, alpha isoform	IC50	nan	None	None
Homo sapiens	Serine/threonine protein phosphatase 2B catalytic subunit, alpha isoform	Ki	nan	None	None
Homo sapiens	Serotonin 2a (5-HT2a) receptor	IC50	nan	None	None
Homo sapiens	Serotonin 2a (5-HT2a) receptor	Ki	nan	None	None
Homo sapiens	Serotonin 2b (5-HT2b) receptor	IC50	nan	None	None
Homo sapiens	Serotonin 2b (5-HT2b) receptor	Ki	nan	None	None
Homo sapiens	Serotonin 2c (5-HT2c) receptor	IC50	nan	None	None
Homo sapiens	Serotonin 2c (5-HT2c) receptor	Ki	nan	None	None
Homo sapiens	Serotonin 6 (5-HT6) receptor	IC50	nan	None	None
Homo sapiens	Serotonin 6 (5-HT6) receptor	Ki	nan	None	None
Homo sapiens	Serotonin transporter	IC50	nan	None	None
Homo sapiens	Serotonin transporter	Ki	nan	None	None
Homo sapiens	Sigma opioid receptor	IC50	nan	None	None
Homo sapiens	Sigma opioid receptor	Ki	nan	None	None
Homo sapiens	Thromboxane-A synthase	IC50	nan	None	None
Homo sapiens	Thromboxane-A synthase	Ki	nan	None	None
Homo sapiens	Tyrosine-protein kinase FYN	IC50	nan	None	None
Homo sapiens	Tyrosine-protein kinase FYN	Ki	nan	None	None
Homo sapiens	Tyrosine-protein kinase LCK	IC50	nan	None	None
Homo sapiens	Tyrosine-protein kinase LCK	Ki	nan	None	None
Homo sapiens	Vascular endothelial growth factor receptor 1	IC50	nan	None	None
Homo sapiens	Vascular endothelial growth factor receptor 1	Ki	nan	None	None
Homo sapiens	Vasoactive intestinal polypeptide receptor 1	IC50	nan	None	None
Homo sapiens	Vasoactive intestinal polypeptide receptor 1	Ki	nan	None	None
Homo sapiens	Vasopressin V1a receptor	IC50	nan	None	None
Homo sapiens	Vasopressin V1a receptor	Ki	nan	None	None
Klebsiella pneumoniae	Klebsiella pneumoniae	MIC	0.25	ug.mL-1	10.1039/C5MD00429B
Klebsiella pneumoniae	Klebsiella pneumoniae	MIC	0.25	ug.mL-1	10.1128/aac.00572-10
Klebsiella pneumoniae	Klebsiella pneumoniae	MIC	0.3	ug.mL-1	10.1021/jm00200a009
Klebsiella pneumoniae	Klebsiella pneumoniae	MIC	7.5	ug.mL-1	10.1021/jm00200a009
Listeria monocytogenes	Listeria monocytogenes	MIC	2.3	ug.mL-1	10.1021/acsmedchemlett.5b00255
Mus musculus	Mus musculus	LD50	34.0	mg.kg-1	10.1021/jm00200a009
Mus musculus	Nitric oxide synthase, inducible	IC50	nan	None	None
Mus musculus	Nitric oxide synthase, inducible	Ki	nan	None	None
Mycolicibacterium smegmatis	Mycolicibacterium smegmatis	MIC	0.25	ug.mL-1	10.1021/acsmedchemlett.5b00255
Oryctolagus cuniculus	Angiotensin-converting enzyme	IC50	nan	None	None
Oryctolagus cuniculus	Angiotensin-converting enzyme	Ki	nan	None	None
Oryctolagus cuniculus	Arachidonate 15-lipoxygenase	IC50	nan	None	None
Oryctolagus cuniculus	Arachidonate 15-lipoxygenase	Ki	nan	None	None
Proteus mirabilis	Proteus mirabilis	MIC	0.3	ug.mL-1	10.1021/jm00200a009
Providencia	Providencia	MIC	3.0	ug.mL-1	10.1021/jm00200a009
Providencia rettgeri	Providencia rettgeri	MIC	3.0	ug.mL-1	10.1021/jm00200a009
Providencia rettgeri	Providencia rettgeri	MIC	25.0	ug.mL-1	10.1021/jm00200a009
Providencia stuartii	Providencia stuartii	MIC	64.0	ug.mL-1	10.1128/aac.00572-10
Pseudomonas aeruginosa	Pseudomonas aeruginosa	MIC	0.125	ug.mL-1	10.1128/aac.00572-10
Pseudomonas aeruginosa	Pseudomonas aeruginosa	MIC	0.3	ug.mL-1	10.1021/jm00200a009
Pseudomonas aeruginosa	Pseudomonas aeruginosa	MIC	0.5	ug.mL-1	10.1039/C5MD00429B
Pseudomonas aeruginosa	Pseudomonas aeruginosa	MIC	0.5	ug.mL-1	10.1128/aac.00572-10
Pseudomonas aeruginosa	Pseudomonas aeruginosa	MIC	1.0	ug.mL-1	10.1039/C5MD00429B
Pseudomonas aeruginosa	Pseudomonas aeruginosa	MIC	1.0	ug.mL-1	10.1128/aac.00572-10
Pseudomonas aeruginosa	Pseudomonas aeruginosa	MIC	1.2	ug.mL-1	10.1021/acsmedchemlett.5b00255
Pseudomonas aeruginosa	Pseudomonas aeruginosa	MIC	7.5	ug.mL-1	10.1021/jm00200a009
Pseudomonas aeruginosa	Pseudomonas aeruginosa	MIC	17.5	ug.mL-1	10.1021/jm00200a009
Pseudomonas aeruginosa	Pseudomonas aeruginosa	MIC	32.0	ug.mL-1	10.1039/C5MD00429B
Pseudomonas aeruginosa	Pseudomonas aeruginosa	MIC	32.0	ug.mL-1	10.1128/aac.00572-10
Pseudomonas aeruginosa	Pseudomonas aeruginosa	MIC	32.0	ug.mL-1	10.1128/aac.01360-08
Rattus norvegicus	Aldose reductase	IC50	nan	None	None
Rattus norvegicus	Aldose reductase	Ki	nan	None	None
Rattus norvegicus	Alpha-1a adrenergic receptor	IC50	nan	None	None
Rattus norvegicus	Alpha-1a adrenergic receptor	Ki	nan	None	None
Rattus norvegicus	Alpha-1b adrenergic receptor	IC50	nan	None	None
Rattus norvegicus	Alpha-1b adrenergic receptor	Ki	nan	None	None
Rattus norvegicus	Androgen Receptor	IC50	nan	None	None
Rattus norvegicus	Androgen Receptor	Ki	nan	None	None
Rattus norvegicus	Glycine receptor	IC50	nan	None	None
Rattus norvegicus	Glycine receptor	Ki	nan	None	None
Rattus norvegicus	Insulin receptor	IC50	nan	None	None
Rattus norvegicus	Insulin receptor	Ki	nan	None	None
Rattus norvegicus	Nitric-oxide synthase, brain	IC50	nan	None	None
Rattus norvegicus	Nitric-oxide synthase, brain	Ki	nan	None	None
Rattus norvegicus	Rattus norvegicus	ALB	38300.0	ug.mL-1	10.6019/CHEMBL3885881
Rattus norvegicus	Rattus norvegicus	ALB	42000.0	ug.mL-1	10.6019/CHEMBL3885881
Rattus norvegicus	Rattus norvegicus	ALB	42700.0	ug.mL-1	10.6019/CHEMBL3885881
Rattus norvegicus	Rattus norvegicus	ALB	43000.0	ug.mL-1	10.6019/CHEMBL3885881
Rattus norvegicus	Rattus norvegicus	ALP	295.0	U.L-1	10.6019/CHEMBL3885881
Rattus norvegicus	Rattus norvegicus	ALP	363.67	U.L-1	10.6019/CHEMBL3885881
Rattus norvegicus	Rattus norvegicus	ALP	391.67	U.L-1	10.6019/CHEMBL3885881
Rattus norvegicus	Rattus norvegicus	ALP	412.0	U.L-1	10.6019/CHEMBL3885881
Rattus norvegicus	Rattus norvegicus	ALT	44.0	U.L-1	10.6019/CHEMBL3885881
Rattus norvegicus	Rattus norvegicus	ALT	49.67	U.L-1	10.6019/CHEMBL3885881
Rattus norvegicus	Rattus norvegicus	ALT	52.33	U.L-1	10.6019/CHEMBL3885881
Rattus norvegicus	Rattus norvegicus	ALT	58.67	U.L-1	10.6019/CHEMBL3885881
Rattus norvegicus	Rattus norvegicus	AST	71.67	U.L-1	10.6019/CHEMBL3885881
Rattus norvegicus	Rattus norvegicus	AST	81.67	U.L-1	10.6019/CHEMBL3885881
Rattus norvegicus	Rattus norvegicus	AST	83.67	U.L-1	10.6019/CHEMBL3885881
Rattus norvegicus	Rattus norvegicus	AST	101.0	U.L-1	10.6019/CHEMBL3885881
Rattus norvegicus	Rattus norvegicus	BASO	0.0	cells.uL-1	10.6019/CHEMBL3885881
Rattus norvegicus	Rattus norvegicus	BASOLE	0.0	%	10.6019/CHEMBL3885881
Rattus norvegicus	Rattus norvegicus	BILI	1.7	ug.mL-1	10.6019/CHEMBL3885881
Rattus norvegicus	Rattus norvegicus	BILI	2.0	ug.mL-1	10.6019/CHEMBL3885881
Rattus norvegicus	Rattus norvegicus	BILI	2.7	ug.mL-1	10.6019/CHEMBL3885881
Rattus norvegicus	Rattus norvegicus	BUN	136.7	ug.mL-1	10.6019/CHEMBL3885881
Rattus norvegicus	Rattus norvegicus	BUN	146.7	ug.mL-1	10.6019/CHEMBL3885881
Rattus norvegicus	Rattus norvegicus	BUN	156.7	ug.mL-1	10.6019/CHEMBL3885881
Rattus norvegicus	Rattus norvegicus	BUN	176.7	ug.mL-1	10.6019/CHEMBL3885881
Rattus norvegicus	Rattus norvegicus	CHLORIDE	102.33	mEq.L-1	10.6019/CHEMBL3885881
Rattus norvegicus	Rattus norvegicus	CHLORIDE	103.67	mEq.L-1	10.6019/CHEMBL3885881
Rattus norvegicus	Rattus norvegicus	CHLORIDE	104.67	mEq.L-1	10.6019/CHEMBL3885881
Rattus norvegicus	Rattus norvegicus	CHLORIDE	106.0	mEq.L-1	10.6019/CHEMBL3885881
Rattus norvegicus	Rattus norvegicus	CHOL	573.3	ug.mL-1	10.6019/CHEMBL3885881
Rattus norvegicus	Rattus norvegicus	CHOL	606.7	ug.mL-1	10.6019/CHEMBL3885881
Rattus norvegicus	Rattus norvegicus	CHOL	636.7	ug.mL-1	10.6019/CHEMBL3885881
Rattus norvegicus	Rattus norvegicus	CHOL	663.3	ug.mL-1	10.6019/CHEMBL3885881
Rattus norvegicus	Rattus norvegicus	CK	158.0	U.L-1	10.6019/CHEMBL3885881
Rattus norvegicus	Rattus norvegicus	CK	204.0	U.L-1	10.6019/CHEMBL3885881
Rattus norvegicus	Rattus norvegicus	CK	204.33	U.L-1	10.6019/CHEMBL3885881
Rattus norvegicus	Rattus norvegicus	CK	250.33	U.L-1	10.6019/CHEMBL3885881
Rattus norvegicus	Rattus norvegicus	CO2	21330000.0	nM	10.6019/CHEMBL3885881
Rattus norvegicus	Rattus norvegicus	CO2	22330000.0	nM	10.6019/CHEMBL3885881
Rattus norvegicus	Rattus norvegicus	CO2	24000000.0	nM	10.6019/CHEMBL3885881
Rattus norvegicus	Rattus norvegicus	CREAT	1.3	ug.mL-1	10.6019/CHEMBL3885881
Rattus norvegicus	Rattus norvegicus	CREAT	1.9	ug.mL-1	10.6019/CHEMBL3885881
Rattus norvegicus	Rattus norvegicus	CREAT	2.2	ug.mL-1	10.6019/CHEMBL3885881
Rattus norvegicus	Rattus norvegicus	EOS	0.0	cells.uL-1	10.6019/CHEMBL3885881
Rattus norvegicus	Rattus norvegicus	EOS	136.0	cells.uL-1	10.6019/CHEMBL3885881
Rattus norvegicus	Rattus norvegicus	EOSLE	0.0	%	10.6019/CHEMBL3885881
Rattus norvegicus	Rattus norvegicus	EOSLE	1.0	%	10.6019/CHEMBL3885881
Rattus norvegicus	Rattus norvegicus	GLUC	1506.7	ug.mL-1	10.6019/CHEMBL3885881
Rattus norvegicus	Rattus norvegicus	GLUC	1550.0	ug.mL-1	10.6019/CHEMBL3885881
Rattus norvegicus	Rattus norvegicus	GLUC	1590.0	ug.mL-1	10.6019/CHEMBL3885881
Rattus norvegicus	Rattus norvegicus	GLUC	1620.0	ug.mL-1	10.6019/CHEMBL3885881
Rattus norvegicus	Rattus norvegicus	HCT	32.23	%	10.6019/CHEMBL3885881
Rattus norvegicus	Rattus norvegicus	HCT	35.6	%	10.6019/CHEMBL3885881
Rattus norvegicus	Rattus norvegicus	HCT	36.3	%	10.6019/CHEMBL3885881
Rattus norvegicus	Rattus norvegicus	HCT	37.07	%	10.6019/CHEMBL3885881
Rattus norvegicus	Rattus norvegicus	HGB	129300.0	ug.mL-1	10.6019/CHEMBL3885881
Rattus norvegicus	Rattus norvegicus	HGB	140700.0	ug.mL-1	10.6019/CHEMBL3885881
Rattus norvegicus	Rattus norvegicus	HGB	144300.0	ug.mL-1	10.6019/CHEMBL3885881
Rattus norvegicus	Rattus norvegicus	HGB	146000.0	ug.mL-1	10.6019/CHEMBL3885881
Rattus norvegicus	Rattus norvegicus	LDH	124.0	U.L-1	10.6019/CHEMBL3885881
Rattus norvegicus	Rattus norvegicus	LDH	130.67	U.L-1	10.6019/CHEMBL3885881
Rattus norvegicus	Rattus norvegicus	LDH	135.33	U.L-1	10.6019/CHEMBL3885881
Rattus norvegicus	Rattus norvegicus	LDH	241.33	U.L-1	10.6019/CHEMBL3885881
Rattus norvegicus	Rattus norvegicus	LIPASE	8.33	U.L-1	10.6019/CHEMBL3885881
Rattus norvegicus	Rattus norvegicus	LIPASE	10.0	U.L-1	10.6019/CHEMBL3885881
Rattus norvegicus	Rattus norvegicus	LIPASE	10.33	U.L-1	10.6019/CHEMBL3885881
Rattus norvegicus	Rattus norvegicus	LYM	13836.0	cells.uL-1	10.6019/CHEMBL3885881
Rattus norvegicus	Rattus norvegicus	LYM	14608.0	cells.uL-1	10.6019/CHEMBL3885881
Rattus norvegicus	Rattus norvegicus	LYM	15195.33	cells.uL-1	10.6019/CHEMBL3885881
Rattus norvegicus	Rattus norvegicus	LYM	16493.67	cells.uL-1	10.6019/CHEMBL3885881
Rattus norvegicus	Rattus norvegicus	LYMLE	89.0	%	10.6019/CHEMBL3885881
Rattus norvegicus	Rattus norvegicus	LYMLE	92.0	%	10.6019/CHEMBL3885881
Rattus norvegicus	Rattus norvegicus	LYMLE	92.67	%	10.6019/CHEMBL3885881
Rattus norvegicus	Rattus norvegicus	LYMLE	94.67	%	10.6019/CHEMBL3885881
Rattus norvegicus	Rattus norvegicus	MCH	24.23	pg	10.6019/CHEMBL3885881
Rattus norvegicus	Rattus norvegicus	MCH	25.57	pg	10.6019/CHEMBL3885881
Rattus norvegicus	Rattus norvegicus	MCH	25.73	pg	10.6019/CHEMBL3885881
Rattus norvegicus	Rattus norvegicus	MCHC	394300.0	ug.mL-1	10.6019/CHEMBL3885881
Rattus norvegicus	Rattus norvegicus	MCHC	395300.0	ug.mL-1	10.6019/CHEMBL3885881
Rattus norvegicus	Rattus norvegicus	MCHC	397300.0	ug.mL-1	10.6019/CHEMBL3885881
Rattus norvegicus	Rattus norvegicus	MCHC	400700.0	ug.mL-1	10.6019/CHEMBL3885881
Rattus norvegicus	Rattus norvegicus	MCV	60.53	fL	10.6019/CHEMBL3885881
Rattus norvegicus	Rattus norvegicus	MCV	64.3	fL	10.6019/CHEMBL3885881
Rattus norvegicus	Rattus norvegicus	MCV	65.13	fL	10.6019/CHEMBL3885881
Rattus norvegicus	Rattus norvegicus	MCV	65.3	fL	10.6019/CHEMBL3885881
Rattus norvegicus	Rattus norvegicus	MONO	0.0	cells.uL-1	10.6019/CHEMBL3885881
Rattus norvegicus	Rattus norvegicus	MONO	68.0	cells.uL-1	10.6019/CHEMBL3885881
Rattus norvegicus	Rattus norvegicus	MONO	81.0	cells.uL-1	10.6019/CHEMBL3885881
Rattus norvegicus	Rattus norvegicus	MONO	878.0	cells.uL-1	10.6019/CHEMBL3885881
Rattus norvegicus	Rattus norvegicus	MONOLE	0.0	%	10.6019/CHEMBL3885881
Rattus norvegicus	Rattus norvegicus	MONOLE	0.33	%	10.6019/CHEMBL3885881
Rattus norvegicus	Rattus norvegicus	MONOLE	5.0	%	10.6019/CHEMBL3885881
Rattus norvegicus	Rattus norvegicus	NEUTLE	5.0	%	10.6019/CHEMBL3885881
Rattus norvegicus	Rattus norvegicus	NEUTLE	6.0	%	10.6019/CHEMBL3885881
Rattus norvegicus	Rattus norvegicus	NEUTLE	6.67	%	10.6019/CHEMBL3885881
Rattus norvegicus	Rattus norvegicus	NEUTLE	7.33	%	10.6019/CHEMBL3885881
Rattus norvegicus	Rattus norvegicus	NEUTSG	824.0	cells.uL-1	10.6019/CHEMBL3885881
Rattus norvegicus	Rattus norvegicus	NEUTSG	1060.0	cells.uL-1	10.6019/CHEMBL3885881
Rattus norvegicus	Rattus norvegicus	NEUTSG	1130.67	cells.uL-1	10.6019/CHEMBL3885881
Rattus norvegicus	Rattus norvegicus	NEUTSG	1222.67	cells.uL-1	10.6019/CHEMBL3885881
Rattus norvegicus	Rattus norvegicus	PHOS	117.7	ug.mL-1	10.6019/CHEMBL3885881
Rattus norvegicus	Rattus norvegicus	PHOS	126.3	ug.mL-1	10.6019/CHEMBL3885881
Rattus norvegicus	Rattus norvegicus	PHOS	133.3	ug.mL-1	10.6019/CHEMBL3885881
Rattus norvegicus	Rattus norvegicus	PHOS	138.0	ug.mL-1	10.6019/CHEMBL3885881
Rattus norvegicus	Rattus norvegicus	PLAT	933330.0	cells.uL-1	10.6019/CHEMBL3885881
Rattus norvegicus	Rattus norvegicus	PLAT	1176000.0	cells.uL-1	10.6019/CHEMBL3885881
Rattus norvegicus	Rattus norvegicus	PLAT	1387670.0	cells.uL-1	10.6019/CHEMBL3885881
Rattus norvegicus	Rattus norvegicus	PLAT	1451670.0	cells.uL-1	10.6019/CHEMBL3885881
Rattus norvegicus	Rattus norvegicus	POTASSIUM	6.49	mEq.L-1	10.6019/CHEMBL3885881
Rattus norvegicus	Rattus norvegicus	POTASSIUM	6.57	mEq.L-1	10.6019/CHEMBL3885881
Rattus norvegicus	Rattus norvegicus	POTASSIUM	6.97	mEq.L-1	10.6019/CHEMBL3885881
Rattus norvegicus	Rattus norvegicus	POTASSIUM	7.01	mEq.L-1	10.6019/CHEMBL3885881
Rattus norvegicus	Rattus norvegicus	PROT	55700.0	ug.mL-1	10.6019/CHEMBL3885881
Rattus norvegicus	Rattus norvegicus	PROT	59700.0	ug.mL-1	10.6019/CHEMBL3885881
Rattus norvegicus	Rattus norvegicus	PROT	60000.0	ug.mL-1	10.6019/CHEMBL3885881
Rattus norvegicus	Rattus norvegicus	PROT	61700.0	ug.mL-1	10.6019/CHEMBL3885881
Rattus norvegicus	Rattus norvegicus	RBC	5310000.0	cells.uL-1	10.6019/CHEMBL3885881
Rattus norvegicus	Rattus norvegicus	RBC	5470000.0	cells.uL-1	10.6019/CHEMBL3885881
Rattus norvegicus	Rattus norvegicus	RBC	5650000.0	cells.uL-1	10.6019/CHEMBL3885881
Rattus norvegicus	Rattus norvegicus	RBC	5670000.0	cells.uL-1	10.6019/CHEMBL3885881
Rattus norvegicus	Rattus norvegicus	RBCNUC	0.0	/100WBC	10.6019/CHEMBL3885881
Rattus norvegicus	Rattus norvegicus	SODIUM	144.2	mEq.L-1	10.6019/CHEMBL3885881
Rattus norvegicus	Rattus norvegicus	SODIUM	145.93	mEq.L-1	10.6019/CHEMBL3885881
Rattus norvegicus	Rattus norvegicus	SODIUM	147.17	mEq.L-1	10.6019/CHEMBL3885881
Rattus norvegicus	Rattus norvegicus	SODIUM	147.67	mEq.L-1	10.6019/CHEMBL3885881
Rattus norvegicus	Rattus norvegicus	Tissue Severity Score	nan	None	10.6019/CHEMBL3885881
Rattus norvegicus	Rattus norvegicus	URATE	12.7	ug.mL-1	10.6019/CHEMBL3885881
Rattus norvegicus	Rattus norvegicus	URATE	14.7	ug.mL-1	10.6019/CHEMBL3885881
Rattus norvegicus	Rattus norvegicus	URATE	16.3	ug.mL-1	10.6019/CHEMBL3885881
Rattus norvegicus	Rattus norvegicus	WBC	14970.0	cells.uL-1	10.6019/CHEMBL3885881
Rattus norvegicus	Rattus norvegicus	WBC	15500.0	cells.uL-1	10.6019/CHEMBL3885881
Rattus norvegicus	Rattus norvegicus	WBC	17130.0	cells.uL-1	10.6019/CHEMBL3885881
Rattus norvegicus	Rattus norvegicus	WBC	17930.0	cells.uL-1	10.6019/CHEMBL3885881
Rattus norvegicus	Serotonin 1a (5-HT1a) receptor	IC50	nan	None	None
Rattus norvegicus	Serotonin 1a (5-HT1a) receptor	Ki	nan	None	None
Rattus norvegicus	Serotonin 1b (5-HT1b) receptor	IC50	nan	None	None
Rattus norvegicus	Serotonin 1b (5-HT1b) receptor	Ki	nan	None	None
Salmonella enterica subsp. enterica serovar Typhimurium	Salmonella typhimurium	MIC	0.3	ug.mL-1	10.1021/jm00200a009
Serratia marcescens	Serratia marcescens	MIC	0.3	ug.mL-1	10.1021/jm00200a009
Serratia marcescens	Serratia marcescens	MIC	8.0	ug.mL-1	10.1128/aac.00572-10
Staphylococcus aureus	Staphylococcus aureus	Denaturation rate constant	0.087	min-1	10.1016/s0960-894x(03)00085-4
Staphylococcus aureus	Staphylococcus aureus	IC50	7.0	nM	10.1016/s0960-894x(03)00085-4
Staphylococcus aureus	Staphylococcus aureus	Inhibition	75.0	%	10.1016/s0960-894x(03)00085-4
Staphylococcus aureus	Staphylococcus aureus	Inhibition	100.0	%	10.1016/s0960-894x(03)00085-4
Staphylococcus aureus	Staphylococcus aureus	MIC	0.03	ug.mL-1	10.1021/jm00200a009
Staphylococcus aureus	Staphylococcus aureus	MIC	0.25	ug.mL-1	10.1021/acsmedchemlett.5b00255
Staphylococcus aureus	Staphylococcus aureus	MIC	0.25	ug.mL-1	10.1039/C5MD00429B
Staphylococcus aureus	Staphylococcus aureus	MIC	0.25	ug.mL-1	10.1128/aac.00572-10
Staphylococcus aureus	Staphylococcus aureus	MIC	0.5	ug.mL-1	10.1039/C5MD00429B
Staphylococcus aureus	Staphylococcus aureus	MIC	0.5	ug.mL-1	10.1128/aac.00572-10
Staphylococcus aureus	Staphylococcus aureus	MIC	1.0	ug.mL-1	10.1039/C5MD00429B
Staphylococcus aureus	Staphylococcus aureus	MIC	1.0	ug.mL-1	10.1128/aac.00572-10
Staphylococcus aureus	Staphylococcus aureus	MIC	64.0	ug.mL-1	10.1039/C5MD00429B
Staphylococcus aureus	Staphylococcus aureus	MIC	64.0	ug.mL-1	10.1128/aac.00572-10
Stenotrophomonas maltophilia	Stenotrophomonas maltophilia	MIC	8.0	ug.mL-1	10.1128/aac.00795-06
Streptococcus pyogenes	Streptococcus pyogenes	MIC	3.0	ug.mL-1	10.1021/jm00200a009
Streptococcus pyogenes	Streptococcus pyogenes	MIC	7.5	ug.mL-1	10.1021/jm00200a009
Streptococcus pyogenes	Streptococcus pyogenes	MIC	17.5	ug.mL-1	10.1021/jm00200a009
Trichomonas vaginalis	Trichomonas vaginalis	Activity	nan	None	10.1021/jm00200a009
None	ADMET	C50	0.31	uM	10.1021/jm00385a015
None	ADMET	CL	1.0	mL.min-1.kg-1	10.1124/dmd.108.020479
None	ADMET	Kill at C50	77.0	%	10.1021/jm00385a015
None	ADMET	LD90	0.49	uM	10.1021/jm00385a015
None	ADMET	MRT	3.2	hr	10.1124/dmd.108.020479
None	ADMET	T1/2	2.4	hr	10.1124/dmd.108.020479
None	ADMET	Uptake at C50	7.0	None	10.1021/jm00385a015
None	ADMET	Vdss	0.19	L.kg-1	10.1124/dmd.108.020479
None	NON-PROTEIN TARGET	Activity	nan	None	10.1021/jm00200a009
None	NON-PROTEIN TARGET	Fu	0.15	None	10.1124/dmd.108.020479
None	NON-PROTEIN TARGET	Hepatotoxicity (acute)	0.0	%	10.1016/s0399-8320(04)95062-2
None	NON-PROTEIN TARGET	Hepatotoxicity (animal toxicity known)	nan	None	10.1016/s0399-8320(04)95062-2
None	NON-PROTEIN TARGET	Hepatotoxicity (benign tumour)	0.0	None	10.1016/s0399-8320(04)95062-2
None	NON-PROTEIN TARGET	Hepatotoxicity (granulomatous hepatitis)	0.0	None	10.1016/s0399-8320(04)95062-2
None	NON-PROTEIN TARGET	Hepatotoxicity (mechanism)	nan	None	10.1016/s0399-8320(04)95062-2
None	NON-PROTEIN TARGET	Hepatotoxicity (moderate)	2.0	None	10.1016/s0399-8320(04)95062-2
None	NON-PROTEIN TARGET	Hepatotoxicity (moderate)	5.7	%	10.1016/s0399-8320(04)95062-2
None	NON-PROTEIN TARGET	Hepatotoxicity (time to onset)	nan	None	10.1016/s0399-8320(04)95062-2
None	Nucleic Acid	MIC	100000.0	nM	10.1021/jm970372r
None	Unchecked	Hepatotoxicity (acute)	0.0	None	10.1016/s0399-8320(04)95062-2
None	Unchecked	Hepatotoxicity (association with vascular disease)	0.0	None	10.1016/s0399-8320(04)95062-2
None	Unchecked	Hepatotoxicity (choleostasis)	0.0	None	10.1016/s0399-8320(04)95062-2
None	Unchecked	Hepatotoxicity (chronic liver disease)	0.0	None	10.1016/s0399-8320(04)95062-2
None	Unchecked	Hepatotoxicity (cirrhosis)	0.0	None	10.1016/s0399-8320(04)95062-2
None	Unchecked	Hepatotoxicity (comment)	nan	None	10.1016/s0399-8320(04)95062-2
None	Unchecked	Hepatotoxicity (cytolytic)	0.0	None	10.1016/s0399-8320(04)95062-2
None	Unchecked	Hepatotoxicity (malignant tumour)	0.0	None	10.1016/s0399-8320(04)95062-2
None	Unchecked	Hepatotoxicity (severe hepatitis)	0.0	None	10.1016/s0399-8320(04)95062-2
None	Unchecked	Hepatotoxicity (steatosis)	0.0	None	10.1016/s0399-8320(04)95062-2
None	Unchecked	Hepatotoxicity (successful reintroduction)	nan	None	10.1016/s0399-8320(04)95062-2
None	Unchecked	IC50	nan	None	None
None	Unchecked	Ki	nan	None	None

Metabolism Information

AKRT ID	Reaction	Reaction Link ID
AKRT004378	CC(=O)[32S].CN[C@@H]1[C@@H](O)[C@@H](O[C@H]2[C@H](N)C[C@H](N)[C@@H](O[C@H]3OC(CN)=CC[C@H]3N)[C@@H]2O)OC[C@]1(C)O>>CN[C@@H]1[C@@H](O)[C@@H](O[C@H]2[C@H](N)C[C@H](N)[C@@H](O[C@H]3OC(CNC(C)=O)=CC[C@H]3N)[C@@H]2O)OC[C@]1(C)O	None
AKRT004379	CC(=O)[32S].CN[C@@H]1[C@@H](O)[C@@H](O[C@H]2[C@H](N)C[C@H](N)[C@@H](O[C@H]3OC(CN)=CC[C@H]3N)[C@@H]2O)OC[C@]1(C)O>>CN[C@@H]1[C@@H](O)[C@@H](O[C@H]2[C@H](N)C[C@H](NC(C)=O)[C@@H](O[C@H]3OC(CN)=CC[C@H]3N)[C@@H]2O)OC[C@]1(C)O	None
AKRT004380	CC(=O)[32S].CN[C@@H]1[C@@H](O)[C@@H](O[C@H]2[C@H](N)C[C@H](N)[C@@H](O[C@H]3OC(CN)=CC[C@H]3N)[C@@H]2O)OC[C@]1(C)O>>CN[C@@H]1[C@@H](O)[C@@H](O[C@H]2[C@H](NC(C)=O)C[C@H](N)[C@@H](O[C@H]3OC(CN)=CC[C@H]3N)[C@@H]2O)OC[C@]1(C)O	None
AKRT004535	CC(=O)[CoA].CN[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3OC(CN)=CC[C@H]3N)[C@@H](N)C[C@H]2N)OC[C@]1(C)O>>CN[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3OC(CN)=CC[C@H]3N)[C@@H](N)C[C@H]2NC(C)=O)OC[C@]1(C)O	enzymemap_32233
AKRT004536	CC(=O)[CoA].CN[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3OC(CN)=CC[C@H]3N)[C@@H](N)C[C@H]2N)OC[C@]1(C)O>>CN[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3OC(CN)=CC[C@H]3NC(C)=O)[C@@H](N)C[C@H]2N)OC[C@]1(C)O	enzymemap_31519
AKRT004537	CC(=O)[CoA].CN[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3OC(CN)=CC[C@H]3N)[C@@H](N)C[C@H]2N)OC[C@]1(C)O>>CN[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3OC(CNC(C)=O)=CC[C@H]3N)[C@@H](N)C[C@H]2N)OC[C@]1(C)O	enzymemap_32241
AKRT004538	CC(=O)[CoA].CN[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3OC(CN)=CC[C@H]3N)[C@@H](N)C[C@H]2N)OC[C@]1(C)O>>CN[C@@H]1[C@@H](O)[C@@H](O[C@H]2[C@H](N)C[C@H](NC(C)=O)[C@@H](O[C@H]3OC(CN)=CC[C@H]3N)[C@@H]2O)OC[C@]1(C)O	enzymemap_31534
AKRT007168	CCC(=O)[CoA].CN[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3OC(CN)=CC[C@H]3N)[C@@H](N)C[C@H]2N)OC[C@]1(C)O>>CCC(=O)N[C@@H]1CC=C(CN)O[C@@H]1O[C@@H]1[C@@H](N)C[C@@H](N)[C@H](O[C@H]2OC[C@](C)(O)[C@H](NC)[C@H]2O)[C@H]1O	enzymemap_32200
AKRT010868	CN[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3OC(CN)=CC[C@H]3N)[C@@H](N)C[C@H]2N)OC[C@]1(C)O.Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O>>CN[C@@H]1[C@@H](OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3OC(CN)=CC[C@H]3N)[C@@H](N)C[C@H]2N)OC[C@]1(C)O	enzymemap_48908
AKRT010869	CN[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3OC(CN)=CC[C@H]3N)[C@@H](N)C[C@H]2N)OC[C@]1(C)O>>CN[C@@H]1[C@@H](OP(=O)(O)O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3OC(CN)=CC[C@H]3N)[C@@H](N)C[C@H]2N)OC[C@]1(C)O	enzymemap_43941
AKRT010881	CN[C@@H]1[C@@H](O)[C@@H](O[C@H]2[C@H](N)C[C@H](N)[C@@H](O[C@H]3OC(CN)=CC[C@H]3N)[C@@H]2O)OC[C@]1(C)O.N=c1[nH]c(=O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1>>CN[C@@H]1[C@@H](OP(=O)(O)O)[C@@H](O[C@H]2[C@H](N)C[C@H](N)[C@@H](O[C@H]3OC(CN)=CC[C@H]3N)[C@@H]2O)OC[C@]1(C)O.N=c1[nH]c(=O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1	None
AKRT010882	CN[C@@H]1[C@@H](O)[C@@H](O[C@H]2[C@H](N)C[C@H](N)[C@@H](O[C@H]3OC(CN)=CC[C@H]3N)[C@@H]2O)OC[C@]1(C)O.Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1>>CN[C@@H]1[C@@H](OP(=O)(O)O)[C@@H](O[C@H]2[C@H](N)C[C@H](N)[C@@H](O[C@H]3OC(CN)=CC[C@H]3N)[C@@H]2O)OC[C@]1(C)O.Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1	None
AKRT010888	CN[C@@H]1[C@@H](OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3OC(CN)=CC[C@H]3N)[C@@H](N)C[C@H]2N)OC[C@]1(C)O>>CN[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3OC(CN)=CC[C@H]3N)[C@@H](N)C[C@H]2N)OC[C@]1(C)O	enzymemap_48908
AKRT017773	NCC(=O)[CoA].CN[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3OC(CN)=CC[C@H]3N)[C@@H](N)C[C@H]2N)OC[C@]1(C)O>>CN[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3OC(CN)=CC[C@H]3NC(=O)CN)[C@@H](N)C[C@H]2N)OC[C@]1(C)O	enzymemap_32190