Molecule

Spectinomycin

AlkaPlorer ID: AK012922

Synonym: None

IUPAC Name: (1R,3S,5R,8R,10R,11S,12S,13R,14S)-8,12,14-trihydroxy-5-methyl-11,13-bis(methylamino)-2,4,9-trioxatricyclo[8.4.0.03,8]tetradecan-7-one

Structure

SMILES: CN[C@@H]1[C@H](O)[C@H](NC)[C@H]2O[C@@]3(O)C(=O)C[C@@H](C)O[C@H]3O[C@@H]2[C@H]1O

InChI: InChI=1S/C14H24N2O7/c1-5-4-6(17)14(20)13(21-5)22-12-10(19)7(15-2)9(18)8(16-3)11(12)23-14/h5,7-13,15-16,18-20H,4H2,1-3H3/t5-,7-,8+,9+,10+,11-,12-,13+,14+/m1/s1

InChIKey: UNFWWIHTNXNPBV-WXKVUWSESA-N

Reference

Brain metabolomic profiling of eastern honey bee (Apis cerana) infested with the mite Varroa destructor

PubChem CID: 15541

LOTUS: LTS0116973

NPASS: NPC221148

Source

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
Ramaria cystidiophora	Ramaria	Gomphaceae	Gomphales	Agaricomycetes	Basidiomycota	Fungi	Eukaryota
Burkholderia pseudomallei	Burkholderia	Burkholderiaceae	Burkholderiales	Betaproteobacteria	Pseudomonadota	None	Bacteria

Properties Information

Molecule Weight: 332.353

TPSA？: 129.51

MolLogP？: -2.925599999999996

Number of H-Donors: 5

Number of H-Acceptors: 9

RingCount: 3

Activities Information

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi
Bacillus subtilis	Bacillus subtilis	MIC	6300.0	nM	None
Bos taurus	Progesterone receptor	IC50	nan	None	None
Bos taurus	Progesterone receptor	Ki	nan	None	None
Burkholderia pseudomallei	Burkholderia pseudomallei	MIC	0.25	ug.mL-1	10.1128/aac.01033-06
Burkholderia pseudomallei	Burkholderia pseudomallei	MIC	32.0	ug.mL-1	10.1128/aac.01033-06
Burkholderia pseudomallei	Burkholderia pseudomallei	MIC	64.0	ug.mL-1	10.1128/aac.01033-06
Burkholderia pseudomallei	Burkholderia pseudomallei	MIC	64.0	ug.mL-1	10.1128/aac.01803-09
Burkholderia pseudomallei	Burkholderia pseudomallei	MIC	128.0	ug.mL-1	10.1128/aac.01033-06
Burkholderia pseudomallei	Burkholderia pseudomallei	MIC	256.0	ug.mL-1	10.1128/aac.01033-06
Burkholderia pseudomallei	Burkholderia pseudomallei	MIC	1024.0	ug.mL-1	10.1128/aac.01803-09
Burkholderia pseudomallei	Burkholderia pseudomallei	MIC	2048.0	ug.mL-1	10.1128/aac.01803-09
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
Chlamydia trachomatis	Chlamydia trachomatis	Inhibition	nan	%	10.1021/acs.jmedchem.0c00371
Enterococcus faecalis	Enterococcus faecalis	MIC	nan	None	None
Escherichia coli	Escherichia coli	Activity	nan	None	10.1016/j.bmcl.2013.02.005
Escherichia coli	Escherichia coli	IC50	990.0	nM	10.1021/acs.jmedchem.8b00790
Escherichia coli	Escherichia coli	MIC	0.512	ug.mL-1	10.1016/j.ejmech.2022.114108
Escherichia coli	Escherichia coli	MIC	0.8533	ug.mL-1	10.1016/j.ejmech.2022.114108
Escherichia coli	Escherichia coli	MIC	4.0	ug.mL-1	10.1128/aac.00710-10
Escherichia coli	Escherichia coli	MIC	5.6	ug.mL-1	10.1021/acs.jmedchem.7b00204
Escherichia coli	Escherichia coli	MIC	6.0	ug.mL-1	10.1128/aac.00710-10
Escherichia coli	Escherichia coli	MIC	8.0	ug.mL-1	10.1128/aac.00710-10
Escherichia coli	Escherichia coli	MIC	12.5	ug.mL-1	10.1128/aac.00719-10
Escherichia coli	Escherichia coli	MIC	15.6	ug.mL-1	10.1016/j.bmcl.2017.05.013
Escherichia coli	Escherichia coli	MIC	15.6	ug.mL-1	10.1016/j.ejmech.2020.112768
Escherichia coli	Escherichia coli	MIC	16.0	ug.mL-1	10.1128/aac.00926-07
Escherichia coli	Escherichia coli	MIC	16.0	ug.mL-1	10.1128/aac.01472-06
Escherichia coli	Escherichia coli	MIC	20.0	ug.mL-1	10.1128/aac.00779-06
Escherichia coli	Escherichia coli	MIC	25.0	ug.mL-1	10.1128/aac.00719-10
Escherichia coli	Escherichia coli	MIC	128.0	ug.mL-1	10.1128/aac.00710-10
Escherichia coli	Escherichia coli	MIC	256.0	ug.mL-1	10.1128/aac.00710-10
Escherichia coli	Escherichia coli	MIC	256.0	ug.mL-1	10.1128/aac.00926-07
Escherichia coli	Escherichia coli	MIC	300.0	ug.mL-1	10.1128/aac.00779-06
Escherichia coli	Escherichia coli	MIC	nan	None	None
Escherichia coli	Escherichia coli	MIC90	20.0	ug.mL-1	10.1016/j.bmcl.2009.11.042
Escherichia coli (strain K12)	30S ribosomal protein S18	Inhibition	nan	%	10.1038/nchembio.221
Escherichia coli (strain K12)	tRNA threonylcarbamoyladenosine biosynthesis protein TsaE	Inhibition	nan	%	10.1038/nchembio.221
Homo sapiens	Acetylcholinesterase	IC50	nan	None	None
Homo sapiens	Acetylcholinesterase	Ki	nan	None	None
Homo sapiens	Adenosine A1 receptor	AC50	10000.0	nM	10.1038/s41467-023-40064-9
Homo sapiens	Adenosine A1 receptor	IC50	nan	None	None
Homo sapiens	Adenosine A1 receptor	Ki	nan	None	None
Homo sapiens	Adenosine A2a receptor	AC50	10000.0	nM	10.1038/s41467-023-40064-9
Homo sapiens	Adenosine A2a receptor	IC50	nan	None	None
Homo sapiens	Adenosine A2a receptor	Ki	nan	None	None
Homo sapiens	Adenosine A3 receptor	AC50	10000.0	nM	10.1038/s41467-023-40064-9
Homo sapiens	Adenosine A3 receptor	IC50	nan	None	None
Homo sapiens	Adenosine A3 receptor	Ki	nan	None	None
Homo sapiens	Alpha-1a adrenergic receptor	AC50	10000.0	nM	10.1038/s41467-023-40064-9
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	AC50	10000.0	nM	10.1038/s41467-023-40064-9
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	AC50	10000.0	nM	10.1038/s41467-023-40064-9
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	AC50	10000.0	nM	10.1038/s41467-023-40064-9
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	AC50	10000.0	nM	10.1038/s41467-023-40064-9
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	AC50	10000.0	nM	10.1038/s41467-023-40064-9
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	AC50	10000.0	nM	10.1038/s41467-023-40064-9
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	AC50	10000.0	nM	10.1038/s41467-023-40064-9
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	AC50	10000.0	nM	10.1038/s41467-023-40064-9
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	AC50	10000.0	nM	10.1038/s41467-023-40064-9
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	AC50	30000.0	nM	10.1038/s41467-023-40064-9
Homo sapiens	Delta opioid receptor	IC50	nan	None	None
Homo sapiens	Delta opioid receptor	Ki	nan	None	None
Homo sapiens	DNA-(apurinic or apyrimidinic site) lyase	Potency	3548.1	nM	None
Homo sapiens	Dopamine D1 receptor	AC50	10000.0	nM	10.1038/s41467-023-40064-9
Homo sapiens	Dopamine D1 receptor	IC50	nan	None	None
Homo sapiens	Dopamine D1 receptor	Ki	nan	None	None
Homo sapiens	Dopamine D2 receptor	AC50	10000.0	nM	10.1038/s41467-023-40064-9
Homo sapiens	Dopamine D2 receptor	IC50	nan	None	None
Homo sapiens	Dopamine D2 receptor	Ki	nan	None	None
Homo sapiens	Dopamine D3 receptor	AC50	30000.0	nM	10.1038/s41467-023-40064-9
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	AC50	10000.0	nM	10.1038/s41467-023-40064-9
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	Equilibrative nucleoside transporter 1	AC50	10000.0	nM	10.1038/s41467-023-40064-9
Homo sapiens	Estrogen receptor alpha	AC50	10000.0	nM	10.1038/s41467-023-40064-9
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	Ghrelin receptor	AC50	10000.0	nM	10.1038/s41467-023-40064-9
Homo sapiens	Glucocorticoid receptor	AC50	10000.0	nM	10.1038/s41467-023-40064-9
Homo sapiens	Glucocorticoid receptor	IC50	nan	None	None
Homo sapiens	Glucocorticoid receptor	Ki	nan	None	None
Homo sapiens	HERG	AC50	30000.0	nM	10.1038/s41467-023-40064-9
Homo sapiens	HERG	IC50	nan	None	None
Homo sapiens	HERG	Ki	nan	None	None
Homo sapiens	Histamine H1 receptor	AC50	10000.0	nM	10.1038/s41467-023-40064-9
Homo sapiens	Histamine H1 receptor	IC50	nan	None	None
Homo sapiens	Histamine H1 receptor	Ki	nan	None	None
Homo sapiens	Histamine H2 receptor	AC50	10000.0	nM	10.1038/s41467-023-40064-9
Homo sapiens	Histamine H2 receptor	IC50	nan	None	None
Homo sapiens	Histamine H2 receptor	Ki	nan	None	None
Homo sapiens	Histamine H3 receptor	AC50	10000.0	nM	10.1038/s41467-023-40064-9
Homo sapiens	Histone deacetylase 6	Inhibition	-46.51	%	10.6019/CHEMBL4808148
Homo sapiens	Histone deacetylase 6	Inhibition	-0.49	%	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	DILI_Concern	nan	None	10.1016/j.drudis.2016.02.015
Homo sapiens	Homo sapiens	DILI_severity_class	3.0	None	10.1016/j.drudis.2016.02.015
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	AC50	10000.0	nM	10.1038/s41467-023-40064-9
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	AC50	10000.0	nM	10.1038/s41467-023-40064-9
Homo sapiens	Melanocortin receptor 3	IC50	nan	None	None
Homo sapiens	Melanocortin receptor 3	Ki	nan	None	None
Homo sapiens	Melanocortin receptor 4	AC50	10000.0	nM	10.1038/s41467-023-40064-9
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	AC50	10000.0	nM	10.1038/s41467-023-40064-9
Homo sapiens	Monoamine oxidase A	IC50	nan	None	None
Homo sapiens	Monoamine oxidase A	Ki	nan	None	None
Homo sapiens	Motilin receptor	AC50	10000.0	nM	10.1038/s41467-023-40064-9
Homo sapiens	Mu opioid receptor	AC50	30000.0	nM	10.1038/s41467-023-40064-9
Homo sapiens	Mu opioid receptor	IC50	nan	None	None
Homo sapiens	Mu opioid receptor	Ki	nan	None	None
Homo sapiens	Muscarinic acetylcholine receptor M1	AC50	10000.0	nM	10.1038/s41467-023-40064-9
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	AC50	10000.0	nM	10.1038/s41467-023-40064-9
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	AC50	30000.0	nM	10.1038/s41467-023-40064-9
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	Neuronal acetylcholine receptor protein alpha-4 subunit	AC50	10000.0	nM	10.1038/s41467-023-40064-9
Homo sapiens	Neuropeptide Y receptor type 1	AC50	10000.0	nM	10.1038/s41467-023-40064-9
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	AC50	10000.0	nM	10.1038/s41467-023-40064-9
Homo sapiens	Norepinephrine transporter	IC50	nan	None	None
Homo sapiens	Norepinephrine transporter	Ki	nan	None	None
Homo sapiens	Phosphodiesterase 3A	AC50	30000.0	nM	10.1038/s41467-023-40064-9
Homo sapiens	Phosphodiesterase 4D	AC50	30000.0	nM	10.1038/s41467-023-40064-9
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	Pregnane X receptor	AC50	10000.0	nM	10.1038/s41467-023-40064-9
Homo sapiens	Progesterone receptor	AC50	10000.0	nM	10.1038/s41467-023-40064-9
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 1a (5-HT1a) receptor	AC50	30000.0	nM	10.1038/s41467-023-40064-9
Homo sapiens	Serotonin 2a (5-HT2a) receptor	AC50	10000.0	nM	10.1038/s41467-023-40064-9
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	AC50	30000.0	nM	10.1038/s41467-023-40064-9
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	AC50	30000.0	nM	10.1038/s41467-023-40064-9
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 3a (5-HT3a) receptor	AC50	30000.0	nM	10.1038/s41467-023-40064-9
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	AC50	10000.0	nM	10.1038/s41467-023-40064-9
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	Telomerase reverse transcriptase	Inhibition	0.0	%	10.1016/j.bmcl.2004.04.055
Homo sapiens	Telomerase reverse transcriptase	Inhibition	nan	%	10.1016/j.bmcl.2004.04.055
Homo sapiens	Thromboxane A2 receptor	AC50	10000.0	nM	10.1038/s41467-023-40064-9
Homo sapiens	Thromboxane-A synthase	IC50	nan	None	None
Homo sapiens	Thromboxane-A synthase	Ki	nan	None	None
Homo sapiens	Type-1 angiotensin II receptor	AC50	10000.0	nM	10.1038/s41467-023-40064-9
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	AC50	10000.0	nM	10.1038/s41467-023-40064-9
Homo sapiens	Vasopressin V1a receptor	IC50	nan	None	None
Homo sapiens	Vasopressin V1a receptor	Ki	nan	None	None
Homo sapiens	Vasopressin V2 receptor	AC50	10000.0	nM	10.1038/s41467-023-40064-9
Klebsiella aerogenes	Klebsiella aerogenes	MIC	8.0	ug.mL-1	10.1128/aac.00710-10
Klebsiella aerogenes	Klebsiella aerogenes	MIC	128.0	ug.mL-1	10.1128/aac.00710-10
Klebsiella pneumoniae	Klebsiella pneumoniae	Activity	nan	None	10.1128/aac.00710-10
Klebsiella pneumoniae	Klebsiella pneumoniae	MIC	15.6	ug.mL-1	10.1016/j.bmcl.2017.05.013
Klebsiella pneumoniae	Klebsiella pneumoniae	MIC	15.6	ug.mL-1	10.1016/j.ejmech.2020.112768
Mus musculus	Mus musculus	LD50	10000.0	mg.kg-1	10.1016/j.bmcl.2017.05.013
Mus musculus	Nitric oxide synthase, inducible	IC50	nan	None	None
Mus musculus	Nitric oxide synthase, inducible	Ki	nan	None	None
Mycolicibacterium smegmatis	Mycolicibacterium smegmatis	FC	2.0	None	10.1016/j.bmc.2014.06.012
Mycolicibacterium smegmatis	Mycolicibacterium smegmatis	FC	4.0	None	10.1016/j.bmc.2014.06.012
Mycolicibacterium smegmatis	Mycolicibacterium smegmatis	FC	16.0	None	10.1016/j.bmc.2014.06.012
Mycolicibacterium smegmatis	Mycolicibacterium smegmatis	FICI	0.19	None	10.1016/j.bmc.2014.06.012
Mycolicibacterium smegmatis	Mycolicibacterium smegmatis	FICI	0.31	None	10.1016/j.bmc.2014.06.012
Mycolicibacterium smegmatis	Mycolicibacterium smegmatis	FICI	0.63	None	10.1016/j.bmc.2014.06.012
Mycolicibacterium smegmatis	Mycolicibacterium smegmatis	MIC	32.0	ug.mL-1	10.1021/np3006277
Mycolicibacterium smegmatis	Mycolicibacterium smegmatis	MIC99	5.25	uM	10.1016/j.bmc.2014.06.012
Mycolicibacterium smegmatis	Mycolicibacterium smegmatis	MIC99	10.52	uM	10.1016/j.bmc.2014.06.012
Mycolicibacterium smegmatis	Mycolicibacterium smegmatis	MIC99	21.04	uM	10.1016/j.bmc.2014.06.012
Mycolicibacterium smegmatis	Mycolicibacterium smegmatis	MIC99	42.05	uM	10.1016/j.bmc.2014.06.012
Mycolicibacterium smegmatis	Mycolicibacterium smegmatis	MIC99	84.12	uM	10.1016/j.bmc.2014.06.012
Mycolicibacterium smegmatis	Mycolicibacterium smegmatis	MIC99	84.12	uM	10.1039/C3MD00387F
Mycolicibacterium smegmatis	Mycolicibacterium smegmatis	Ratio	0.062	None	10.1016/j.bmc.2014.06.012
Mycolicibacterium smegmatis	Mycolicibacterium smegmatis	Ratio	0.5	None	10.1016/j.bmc.2014.06.012
Mycoplasma putrefaciens	Mycoplasma putrefaciens	MIC	32.0	ug.mL-1	10.1128/aac.00420-07
Mycoplasma putrefaciens	Mycoplasma putrefaciens	MIC50	16.0	ug.mL-1	10.1128/aac.00420-07
Mycoplasma putrefaciens	Mycoplasma putrefaciens	MIC90	16.0	ug.mL-1	10.1128/aac.00420-07
Mycoplasma putrefaciens	Mycoplasma putrefaciens	MIC90	32.0	ug.mL-1	10.1128/aac.00420-07
Neisseria gonorrhoeae	Neisseria gonorrhoeae	Activity	0.0	%	10.1128/aac.00788-10
Neisseria gonorrhoeae	Neisseria gonorrhoeae	Activity	100.0	%	10.1128/aac.00788-10
Neisseria gonorrhoeae	Neisseria gonorrhoeae	MIC	8.0	ug.mL-1	10.1128/aac.00198-08
Neisseria gonorrhoeae	Neisseria gonorrhoeae	MIC	15.6	ug.mL-1	10.1016/j.bmcl.2017.05.013
Neisseria gonorrhoeae	Neisseria gonorrhoeae	MIC	15.6	ug.mL-1	10.1016/j.ejmech.2020.112768
Neisseria gonorrhoeae	Neisseria gonorrhoeae	MIC	16.0	ug.mL-1	10.1128/aac.00198-08
Neisseria gonorrhoeae	Neisseria gonorrhoeae	MIC50	32.0	ug.mL-1	10.1128/aac.00788-10
Neisseria gonorrhoeae	Neisseria gonorrhoeae	MIC90	32.0	ug.mL-1	10.1128/aac.00788-10
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
Pasteurella multocida	Pasteurella multocida	MIC	16.0	ug.mL-1	10.1128/aac.00229-07
Pasteurella multocida	Pasteurella multocida	MIC	4096.0	ug.mL-1	10.1128/aac.00229-07
Pasteurella multocida	Pasteurella multocida	MIC	8192.0	ug.mL-1	10.1128/aac.00229-07
Proteus vulgaris	Proteus vulgaris	MIC	1.25	ug.mL-1	10.1016/j.ejmech.2020.112768
Proteus vulgaris	Proteus vulgaris	MIC	125.0	ug.mL-1	10.1016/j.bmcl.2017.05.013
Pseudomonas aeruginosa	Pseudomonas aeruginosa	MIC	2.5	ug.mL-1	10.1016/j.ejmech.2020.112768
Pseudomonas aeruginosa	Pseudomonas aeruginosa	MIC	250.0	ug.mL-1	10.1016/j.bmcl.2017.05.013
Pseudomonas aeruginosa	Pseudomonas aeruginosa	MIC	256.0	ug.mL-1	10.1128/aac.00710-10
Pseudomonas aeruginosa	Pseudomonas aeruginosa	MIC	512.0	ug.mL-1	10.1128/aac.00710-10
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	AC50	10000.0	nM	10.1038/s41467-023-40064-9
Rattus norvegicus	Androgen Receptor	IC50	nan	None	None
Rattus norvegicus	Androgen Receptor	Ki	nan	None	None
Rattus norvegicus	Cyclooxygenase-1	AC50	10000.0	nM	10.1038/s41467-023-40064-9
Rattus norvegicus	GABA receptor alpha-1 subunit	AC50	10000.0	nM	10.1038/s41467-023-40064-9
Rattus norvegicus	Glutamate (NMDA) receptor subunit zeta 1	AC50	10000.0	nM	10.1038/s41467-023-40064-9
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	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
Rattus norvegicus	Voltage-gated L-type calcium channel alpha-1C subunit	AC50	10000.0	nM	10.1038/s41467-023-40064-9
Salmonella enterica subsp. enterica serovar Typhimurium	Salmonella typhimurium	MIC	32.0	ug.mL-1	10.1128/aac.01472-06
Salmonella enterica subsp. enterica serovar Typhimurium	Salmonella typhimurium	MIC	256.0	ug.mL-1	10.1128/aac.00079-09
Serratia marcescens	Serratia marcescens	MIC	15.6	ug.mL-1	10.1016/j.bmcl.2017.05.013
Serratia marcescens	Serratia marcescens	MIC	15.6	ug.mL-1	10.1016/j.ejmech.2020.112768
Severe acute respiratory syndrome coronavirus 2	SARS-CoV-2	IC50	19952.62	nM	10.6019/CHEMBL4651402
Severe acute respiratory syndrome coronavirus 2	SARS-CoV-2	IC50	20000.0	nM	10.6019/CHEMBL4651402
Shigella flexneri	Shigella flexneri	MIC	7.8	ug.mL-1	10.1016/j.bmcl.2017.05.013
Shigella flexneri	Shigella flexneri	MIC	7.8	ug.mL-1	10.1016/j.ejmech.2020.112768
Staphylococcus aureus	Staphylococcus aureus	MIC	31.2	ug.mL-1	10.1016/j.ejmech.2020.112768
Staphylococcus aureus	Staphylococcus aureus	MIC	31.25	ug.mL-1	10.1016/j.bmcl.2017.05.013
Staphylococcus aureus	Staphylococcus aureus	MIC	64.0	ug.mL-1	10.1128/aac.00247-08
Staphylococcus aureus	Staphylococcus aureus	MIC	64.0	ug.mL-1	10.1128/aac.01091-09
Staphylococcus aureus	Staphylococcus aureus	MIC	128.0	ug.mL-1	10.1016/j.bmc.2010.02.005
Staphylococcus aureus	Staphylococcus aureus	MIC	25000.0	nM	None
Staphylococcus aureus	Staphylococcus aureus	MIC	50000.0	nM	None
Staphylococcus aureus	Staphylococcus aureus	MIC	800000.0	nM	None
Staphylococcus aureus	Staphylococcus aureus	MIC	nan	None	10.1128/aac.01472-06
Streptococcus pneumoniae	Streptococcus pneumoniae	MIC	6300.0	nM	None
Streptococcus pneumoniae	Streptococcus pneumoniae	MIC	nan	None	None
Streptococcus pyogenes	Streptococcus pyogenes	MIC	12500.0	nM	None
Streptomyces acidiscabies	Streptomyces acidiscabies	Activity	8.31	%	10.1584/jpestics.28.183
Streptomyces acidiscabies	Streptomyces acidiscabies	Activity	59.0	%	10.1584/jpestics.28.183
Streptomyces acidiscabies	Streptomyces acidiscabies	Activity	nan	None	10.1584/jpestics.28.183
Streptomyces acidiscabies	Streptomyces acidiscabies	DIZ	nan	None	10.1584/jpestics.28.183
Streptomyces acidiscabies	Streptomyces acidiscabies	IZ	20.0	mm	10.1584/jpestics.28.183
Streptomyces acidiscabies	Streptomyces acidiscabies	IZ	31.0	mm	10.1584/jpestics.28.183
Streptomyces alboniger	Streptomyces alboniger	DIZ	nan	None	10.1584/jpestics.28.183
Streptomyces alboniger	Streptomyces alboniger	IZ	35.0	mm	10.1584/jpestics.28.183
Streptomyces scabiei	Streptomyces scabiei	Activity	0.8	%	10.1584/jpestics.28.183
Streptomyces scabiei	Streptomyces scabiei	Activity	1.1	%	10.1584/jpestics.28.183
Streptomyces scabiei	Streptomyces scabiei	Activity	5.01	%	10.1584/jpestics.28.183
Streptomyces scabiei	Streptomyces scabiei	DIZ	nan	None	10.1584/jpestics.28.183
Streptomyces scabiei	Streptomyces scabiei	IZ	11.0	mm	10.1584/jpestics.28.183
Streptomyces scabiei	Streptomyces scabiei	IZ	19.0	mm	10.1584/jpestics.28.183
Streptomyces scabiei	Streptomyces scabiei	IZ	27.0	mm	10.1584/jpestics.28.183
None	ADMET	C50	10.0	uM	10.1021/jm00385a015
None	ADMET	CL	0.99	mL.min-1.kg-1	10.1124/dmd.108.020479
None	ADMET	MRT	2.2	hr	10.1124/dmd.108.020479
None	ADMET	NA	nan	None	10.1021/jm00385a015
None	ADMET	T1/2	1.8	hr	10.1124/dmd.108.020479
None	ADMET	Vdss	0.13	L.kg-1	10.1124/dmd.108.020479
None	Hepatotoxicity	HepSE_bilirubinemia	0.0	None	10.1371/journal.pcbi.1002310
None	Hepatotoxicity	HepSE_cholecystitis	0.0	None	10.1371/journal.pcbi.1002310
None	Hepatotoxicity	HepSE_cholelithiasis	0.0	None	10.1371/journal.pcbi.1002310
None	Hepatotoxicity	HepSE_cirrhosis	0.0	None	10.1371/journal.pcbi.1002310
None	Hepatotoxicity	HepSE_Combined Scores	0.0	None	10.1371/journal.pcbi.1002310
None	Hepatotoxicity	HepSE_elevated liver function tests	0.0	None	10.1371/journal.pcbi.1002310
None	Hepatotoxicity	HepSE_hepatic failure	0.0	None	10.1371/journal.pcbi.1002310
None	Hepatotoxicity	HepSE_hepatic necrosis	0.0	None	10.1371/journal.pcbi.1002310
None	Hepatotoxicity	HepSE_hepatitis	0.0	None	10.1371/journal.pcbi.1002310
None	Hepatotoxicity	HepSE_hepatomegaly	0.0	None	10.1371/journal.pcbi.1002310
None	Hepatotoxicity	HepSE_jaundice	0.0	None	10.1371/journal.pcbi.1002310
None	Hepatotoxicity	HepSE_liver disease	0.0	None	10.1371/journal.pcbi.1002310
None	Hepatotoxicity	HepSE_liver fatty	0.0	None	10.1371/journal.pcbi.1002310
None	Hepatotoxicity	HepSE_liver function tests abnormal	0.0	None	10.1371/journal.pcbi.1002310
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)	0.0	%	10.1016/s0399-8320(04)95062-2
None	NON-PROTEIN TARGET	Hepatotoxicity (moderate)	1.0	None	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	Kd	100000.0	nM	10.1016/j.bmcl.2011.12.103
None	Phospholipidosis	Phospholipidosis	nan	None	10.1021/mp100103e
None	Phospholipidosis	Phospholipidosis	nan	None	10.1080/15376510701857262
None	Unchecked	Hepatotoxicity (acute)	1.0	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)	1.0	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	752220.0	nM	10.1016/j.bmcl.2017.05.013
None	Unchecked	IC50	nan	None	10.1016/j.bmc.2015.07.062
None	Unchecked	IC50	nan	None	None
None	Unchecked	Inhibition	0.0	%	10.1016/j.bmcl.2004.04.055
None	Unchecked	Inhibition	nan	%	10.1016/j.bmc.2015.07.062
None	Unchecked	Kd	nan	None	10.1016/j.bmc.2015.07.062
None	Unchecked	Ki	nan	None	None
None	Unchecked	MIC	31.2	ug.mL-1	10.1016/j.ejmech.2020.112768
None	Unchecked	MIC	31.25	ug.mL-1	10.1016/j.bmcl.2017.05.013
None	Unchecked	Time	nan	None	10.1128/aac.00620-10
None	Unchecked	TIME	0.005556	hr	10.1128/aac.00620-10

Metabolism Information

AKRT ID	Reaction	Reaction Link ID
AKRT004546	CC(=O)[CoA].CN[C@H]1[C@@H](O)[C@@H](NC)[C@H](O)[C@H]2O[C@@H]3O[C@H](C)CC(=O)[C@]3(O)O[C@H]12>>CN[C@H]1[C@@H](O)[C@@H](N(C)C(C)=O)[C@H](O)[C@H]2O[C@@H]3O[C@H](C)CC(=O)[C@]3(O)O[C@H]12	enzymemap_32214
AKRT010935	CN[C@H]1[C@@H](O)[C@@H](NC)[C@H](O)[C@H]2O[C@@H]3O[C@H](C)CC(=O)[C@]3(O)O[C@H]12.Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O>>CNC1C(O)C(NC)C(OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)C2O[C@@H]3O[C@H](C)CC(=O)[C@]3(O)OC12	enzymemap_48920
AKRT010936	CN[C@H]1[C@@H](O)[C@@H](NC)[C@H](O)[C@H]2O[C@@H]3O[C@H](C)CC(=O)[C@]3(O)O[C@H]12.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]2O[C@@]3(O)C(=O)C[C@@H](C)O[C@H]3O[C@@H]2[C@@H](OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)[C@H](NC)[C@@H]1O	63228