Molecule

acarbose

AlkaPlorer ID: AK012049

Synonym: 'Acarbose', 'acarbose', 'Precose'

IUPAC Name: (3R,4R,5S,6R)-5-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4S,5S,6R)-3,4-dihydroxy-6-methyl-5-[[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,4-triol

Structure

SMILES: C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)C(O)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1N[C@H]1C=C(CO)[C@@H](O)[C@H](O)[C@H]1O

InChI: InChI=1S/C25H43NO18/c1-6-11(26-8-2-7(3-27)12(30)15(33)13(8)31)14(32)19(37)24(40-6)43-22-10(5-29)42-25(20(38)17(22)35)44-21-9(4-28)41-23(39)18(36)16(21)34/h2,6,8-39H,3-5H2,1H3/t6-,8+,9-,10-,11-,12-,13+,14+,15+,16-,17-,18-,19-,20-,21-,22-,23?,24-,25-/m1/s1

InChIKey: XUFXOAAUWZOOIT-UGEKTDRHSA-N

Reference

The AcbC Protein from Actinoplanes Species Is a C7-cyclitol Synthase Related to 3-Dehydroquinate Synthases and Is Involved in the Biosynthesis of the α-Glucosidase Inhibitor Acarbose

PubChem CID: 41774

LOTUS: LTS0241641

NPASS: NPC314350

Source

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
Xylocarpus granatum	Xylocarpus	Meliaceae	Sapindales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Machilus litseifolia	Machilus	Lauraceae	Laurales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Garcinia cowa	Garcinia	Clusiaceae	Malpighiales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Dasymaschalon dasymaschalum	Dasymaschalon	Annonaceae	Magnoliales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Morinda citrifolia	Morinda	Rubiaceae	Gentianales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Taxus wallichiana	Taxus	Taxaceae	Cupressales	Pinopsida	Streptophyta	Viridiplantae	Eukaryota
Arcytophyllum thymifolium	Arcytophyllum	Rubiaceae	Gentianales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Kandelia candel	Kandelia	Rhizophoraceae	Malpighiales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Euphorbia ebracteolata	Euphorbia	Euphorbiaceae	Malpighiales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Preussia minimoides	Preussia	Sporormiaceae	Pleosporales	Dothideomycetes	Ascomycota	Fungi	Eukaryota
Salvia chamaedryoides	Salvia	Lamiaceae	Lamiales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Glycyrrhiza uralensis	Glycyrrhiza	Fabaceae	Fabales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Desmos cochinchinensis	Desmos	Annonaceae	Magnoliales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Actinidia arguta	Actinidia	Actinidiaceae	Ericales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota

Properties Information

Molecule Weight: 645.6080000000004

TPSA？: 321.17

MolLogP？: -8.564500000000011

Number of H-Donors: 14

Number of H-Acceptors: 19

RingCount: 4

Activities Information

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi
Acinetobacter baumannii	Acinetobacter baumannii	MIC	10000.0	nM	10.6019/CHEMBL4513141
Blautia obeum	Alpha-glucosidase	IC50	1030000.0	nM	10.1021/acs.jnatprod.7b00155
Candida albicans	Candida albicans	MIC	10000.0	nM	10.6019/CHEMBL4513141
Cryptococcus neoformans	Cryptococcus neoformans	MIC	10000.0	nM	10.6019/CHEMBL4513141
Escherichia coli	Escherichia coli	MIC	10000.0	nM	10.6019/CHEMBL4513141
Homo sapiens	Alpha glucosidase	IC50	171.8	ug.mL-1	10.1016/j.ejmech.2021.113665
Homo sapiens	Alpha glucosidase	IC50	900.0	ug.mL-1	10.1016/j.ejmech.2018.07.073
Homo sapiens	Alpha glucosidase	IC50	2000.0	nM	10.1016/j.ejmech.2019.111677
Homo sapiens	Alpha glucosidase	IC50	15200.0	nM	10.1016/j.ejmech.2018.07.073
Homo sapiens	Alpha glucosidase	IC50	80000.0	nM	10.1021/acs.jnatprod.9b00849
Homo sapiens	Alpha glucosidase	IC50	101500.0	nM	10.1021/acs.jnatprod.7b00032
Homo sapiens	Alpha glucosidase	IC50	200800.0	nM	10.1016/j.bmcl.2023.129302
Homo sapiens	Alpha glucosidase	IC50	320000.0	nM	10.1016/j.bmcl.2017.12.049
Homo sapiens	Alpha glucosidase	IC50	442400.0	nM	10.1021/acs.jnatprod.7b00457
Homo sapiens	Alpha glucosidase	IC50	452243.0	nM	10.1016/j.bmcl.2023.129173
Homo sapiens	Alpha glucosidase	IC50	576200.0	nM	10.1016/j.ejmech.2018.07.073
Homo sapiens	Alpha glucosidase	IC50	583600.0	nM	10.1021/acs.jnatprod.2c00692
Homo sapiens	Alpha glucosidase	IC50	707900.0	nM	10.1016/j.ejmech.2018.01.057
Homo sapiens	Alpha glucosidase	IC50	817000.0	nM	10.1016/j.ejmech.2019.04.025
Homo sapiens	Alpha glucosidase	IC50	817380.0	nM	10.1016/j.ejmech.2019.07.043
Homo sapiens	Alpha glucosidase	IC50	817380.0	nM	10.1039/C7MD00173H
Homo sapiens	Alpha glucosidase	IC50	942000.0	nM	10.1016/j.ejmech.2019.04.025
Homo sapiens	Alpha glucosidase	IC50	1520000.0	nM	10.1016/j.ejmech.2018.07.073
Homo sapiens	Alpha glucosidase	Inhibition	5.4	%	10.1016/j.ejmech.2018.07.073
Homo sapiens	Alpha glucosidase	Inhibition	11.5	%	10.1016/j.bmcl.2023.129173
Homo sapiens	Alpha glucosidase	Inhibition	nan	%	10.1016/j.bmcl.2023.129173
Homo sapiens	Alpha glucosidase	Ki	440.0	nM	10.1016/j.bmcl.2023.129173
Homo sapiens	Bile salt export pump	IC50	133000.0	nM	10.1093/toxsci/kft176
Homo sapiens	Canalicular multispecific organic anion transporter 1	IC50	133000.0	nM	10.1093/toxsci/kft176
Homo sapiens	Canalicular multispecific organic anion transporter 2	IC50	133000.0	nM	10.1093/toxsci/kft176
Homo sapiens	HEK293	CC50	10000.0	nM	10.6019/CHEMBL4513141
Homo sapiens	HEK-293T	MNTD	100.0	uM	10.1016/j.bmc.2022.116838
Homo sapiens	HepG2	Activity	nan	None	10.1016/j.bmcl.2022.129069
Homo sapiens	Histone deacetylase 6	Inhibition	-4.64	%	10.6019/CHEMBL4808148
Homo sapiens	Histone deacetylase 6	Inhibition	4.84	%	10.6019/CHEMBL4808148
Homo sapiens	Homo sapiens	DILI_Concern	nan	None	10.1016/j.drudis.2016.02.015
Homo sapiens	Homo sapiens	DILI_severity_class	8.0	None	10.1016/j.drudis.2016.02.015
Homo sapiens	L02	Activity	nan	None	10.1016/j.bmcl.2022.129069
Homo sapiens	Lysosomal alpha-glucosidase	IC50	817380.0	nM	10.1016/j.ejmech.2016.09.067
Homo sapiens	Maltase-glucoamylase	IC50	22.32	ug.mL-1	10.1016/j.ejmech.2021.114085
Homo sapiens	Maltase-glucoamylase	IC50	15200.0	nM	10.1016/j.bmcl.2020.127751
Homo sapiens	Maltase-glucoamylase	IC50	24400.0	nM	10.1016/j.bmc.2022.116838
Homo sapiens	Maltase-glucoamylase	IC50	26100.0	nM	10.1039/d2md00297c
Homo sapiens	Maltase-glucoamylase	IC50	39600.0	nM	10.1016/j.ejmech.2018.07.073
Homo sapiens	Maltase-glucoamylase	IC50	39800.0	nM	10.1016/j.ejmech.2018.07.073
Homo sapiens	Maltase-glucoamylase	IC50	40730.0	nM	10.1016/j.bmc.2022.117070
Homo sapiens	Maltase-glucoamylase	IC50	258500.0	nM	10.1016/j.bmcl.2022.129069
Homo sapiens	Maltase-glucoamylase	IC50	750000.0	nM	10.1039/d2md00297c
Homo sapiens	Maltase-glucoamylase	IC50	763500.0	nM	10.1016/j.ejmech.2020.112530
Homo sapiens	Maltase-glucoamylase	IC50	906000.0	nM	10.1016/j.ejmech.2017.10.009
Homo sapiens	Maltase-glucoamylase	Inhibition	96.4	%	10.1016/j.bmc.2022.116838
Homo sapiens	Maltase-glucoamylase	Inhibition	99.0	%	10.1016/j.bmc.2022.117070
Homo sapiens	Maltase-glucoamylase	Inhibition	nan	%	10.1016/j.bmc.2022.117070
Homo sapiens	Multidrug resistance-associated protein 4	IC50	133000.0	nM	10.1093/toxsci/kft176
Klebsiella pneumoniae	Klebsiella pneumoniae	MIC	10000.0	nM	10.6019/CHEMBL4513141
Mus musculus	Mus musculus	Activity	3.02	mM	10.1016/j.ejmech.2019.05.083
Mus musculus	Mus musculus	Activity	9.61	mM	10.1016/j.ejmech.2019.05.083
Mus musculus	Mus musculus	Activity	15.48	mM	10.1016/j.ejmech.2018.12.046
Mus musculus	Mus musculus	Activity	19.14	mM	10.1016/j.ejmech.2018.12.046
Mus musculus	Mus musculus	Activity	20.41	mM	10.1016/j.ejmech.2018.12.046
Mus musculus	Mus musculus	Activity	22.44	mM	10.1016/j.ejmech.2018.12.046
Mus musculus	Mus musculus	Activity	40.0	%	10.1021/acs.jmedchem.2c01984
Mus musculus	Mus musculus	Activity	40.2	%	10.1021/acs.jmedchem.2c01984
Mus musculus	Mus musculus	Activity	45.1	%	10.1021/acs.jmedchem.2c01984
Mus musculus	Mus musculus	Activity	50.9	%	10.1021/acs.jmedchem.2c01984
Mus musculus	Mus musculus	Activity	nan	None	10.1016/j.bmcl.2020.127277
Mus musculus	Mus musculus	Activity	nan	None	10.1016/j.bmcl.2020.127528
Mus musculus	Mus musculus	Activity	nan	None	10.1021/acs.jmedchem.8b00107
Mus musculus	Mus musculus	Activity	nan	None	10.1021/acs.jnatprod.6b00977
Mus musculus	Mus musculus	Activity	nan	None	10.1021/acs.jnatprod.7b00155
Mus musculus	Mus musculus	Activity	nan	None	10.1021/acs.jnatprod.9b01108
Mus musculus	Mus musculus	Activity	nan	None	10.1039/c9md00559e
Mus musculus	Mus musculus	Inhibition	17.41	%	10.1016/j.bmcl.2020.127277
Mus musculus	Mus musculus	Inhibition	31.6	%	10.1016/j.bmcl.2020.127277
Mus musculus	Mus musculus	Inhibition	41.4	%	10.1016/j.bmcl.2020.127277
Mycobacterium tuberculosis	Mycobacterium tuberculosis	MIC	0.05	ug.mL-1	10.1016/j.ejmech.2020.112175
Phocaeicola dorei	Phocaeicola dorei	Activity	71.8	%	10.1039/C9MD00301K
Phocaeicola dorei	Phocaeicola dorei	Activity	99.4	%	10.1039/C9MD00301K
Phocaeicola dorei	Phocaeicola dorei	Activity	100.0	%	10.1039/C9MD00301K
Phocaeicola dorei	Phocaeicola dorei	Activity	100.7	%	10.1039/C9MD00301K
Phocaeicola dorei	Phocaeicola dorei	Activity	103.0	%	10.1039/C9MD00301K
Phocaeicola dorei	Phocaeicola dorei	Activity	105.8	%	10.1039/C9MD00301K
Phocaeicola dorei	Phocaeicola dorei	Activity	118.7	%	10.1039/C9MD00301K
Phocaeicola dorei	Phocaeicola dorei	Activity	123.3	%	10.1039/C9MD00301K
Pseudomonas aeruginosa	Pseudomonas aeruginosa	MIC	10000.0	nM	10.6019/CHEMBL4513141
Rattus norvegicus	Acidic alpha-glucosidase	IC50	2000.0	nM	10.1021/acs.jmedchem.2c01984
Rattus norvegicus	Rattus norvegicus	Activity	9.57	mmol/L	10.1016/j.bmcl.2022.129069
Rattus norvegicus	Rattus norvegicus	Activity	9.89	mmol/L	10.1016/j.bmcl.2022.129069
Rattus norvegicus	Rattus norvegicus	Activity	16.2	%	10.1021/acs.jmedchem.2c00380
Rattus norvegicus	Rattus norvegicus	Activity	22.35	%	10.1021/acs.jmedchem.2c00380
Rattus norvegicus	Rattus norvegicus	Activity	nan	None	10.1016/j.bmcl.2021.128413
Rattus norvegicus	Rattus norvegicus	Activity	nan	None	10.1016/j.ejmech.2020.112034
Rattus norvegicus	Rattus norvegicus	Inhibition	37.2	%	10.1016/j.bmcl.2021.128449
Rattus norvegicus	Rattus norvegicus	Inhibition	nan	%	10.1016/j.bmcl.2018.10.018
Rattus norvegicus	Sucrase-isomaltase	IC50	1700.0	nM	10.1021/acs.jmedchem.2c01984
Rattus norvegicus	Sucrase-isomaltase	IC50	20200.0	nM	10.1016/j.ejmech.2016.11.015
Rattus norvegicus	Sucrase-isomaltase	Inhibition	89.54	%	10.1016/j.bmcl.2016.07.044
Saccharomyces cerevisiae S288c	Alpha-glucosidase	IC50	53.9	ug.mL-1	10.1016/j.ejmech.2018.07.073
Saccharomyces cerevisiae S288c	Alpha-glucosidase	IC50	2880.0	nM	10.1016/j.ejmech.2018.07.073
Saccharomyces cerevisiae S288c	Alpha-glucosidase	IC50	24000.0	nM	10.1016/j.ejmech.2018.07.073
Saccharomyces cerevisiae S288c	Alpha-glucosidase	IC50	214500.0	nM	10.1016/j.ejmech.2018.07.073
Saccharomyces cerevisiae S288c	Alpha-glucosidase	IC50	280000.0	nM	10.1016/j.ejmech.2018.07.073
Saccharomyces cerevisiae S288c	Alpha-glucosidase	IC50	326800.0	nM	10.1039/d2md00076h
Saccharomyces cerevisiae S288c	Alpha-glucosidase	IC50	380000.0	nM	10.1016/j.ejmech.2018.07.073
Saccharomyces cerevisiae S288c	Alpha-glucosidase	IC50	386100.0	nM	10.1016/j.ejmech.2018.07.073
Saccharomyces cerevisiae S288c	Alpha-glucosidase	IC50	426000.0	nM	10.1016/j.ejmech.2018.07.073
Saccharomyces cerevisiae S288c	Alpha-glucosidase	IC50	774500.0	nM	10.1016/j.ejmech.2017.10.009
Saccharomyces cerevisiae S288c	Alpha-glucosidase	IC50	856450.0	nM	10.1016/j.ejmech.2017.12.044
Saccharomyces cerevisiae S288c	Alpha-glucosidase	IC50	900000.0	nM	10.1016/j.ejmech.2018.07.073
Saccharomyces cerevisiae S288c	Alpha-glucosidase	IC50	895090000.0	nM	10.1016/j.ejmech.2017.12.044
Saccharomyces cerevisiae S288c	Oligo-1,6-glucosidase	IC50	817380.0	nM	10.1016/j.bmcl.2016.10.057
Severe acute respiratory syndrome coronavirus 2	Replicase polyprotein 1ab	Inhibition	17.19	%	10.6019/CHEMBL4495564
Severe acute respiratory syndrome coronavirus 2	SARS-CoV-2	IC50	21980.0	nM	10.1016/j.bmc.2022.116838
Severe acute respiratory syndrome coronavirus 2	SARS-CoV-2	Inhibition	-0.16	%	10.6019/CHEMBL4495565
Staphylococcus aureus	Staphylococcus aureus	MIC	10000.0	nM	10.6019/CHEMBL4513141
Sus scrofa	Pancreatic alpha-amylase	CI	0.39	None	10.1016/j.bmcl.2017.09.027
Sus scrofa	Pancreatic alpha-amylase	CI	0.42	None	10.1016/j.bmcl.2017.09.027
Sus scrofa	Pancreatic alpha-amylase	CI	0.46	None	10.1016/j.bmcl.2017.09.027
Sus scrofa	Pancreatic alpha-amylase	CI	0.49	None	10.1016/j.bmcl.2017.09.027
Sus scrofa	Pancreatic alpha-amylase	CI	0.55	None	10.1016/j.bmcl.2017.09.027
Sus scrofa	Pancreatic alpha-amylase	CI	0.58	None	10.1016/j.bmcl.2017.09.027
Sus scrofa	Pancreatic alpha-amylase	CI	0.6	None	10.1016/j.bmcl.2017.09.027
Sus scrofa	Pancreatic alpha-amylase	CI	0.62	None	10.1016/j.bmcl.2017.09.027
Sus scrofa	Pancreatic alpha-amylase	CI	1.05	None	10.1016/j.bmcl.2017.09.027
Sus scrofa	Pancreatic alpha-amylase	CI	1.12	None	10.1016/j.bmcl.2017.09.027
Sus scrofa	Pancreatic alpha-amylase	CI	1.15	None	10.1016/j.bmcl.2017.09.027
Sus scrofa	Pancreatic alpha-amylase	IC50	1353.0	nM	10.1016/j.ejmech.2017.10.028
Sus scrofa	Pancreatic alpha-amylase	IC50	1660.0	nM	10.1016/j.ejmech.2020.112994
Sus scrofa	Pancreatic alpha-amylase	IC50	5300.0	nM	10.1016/j.bmcl.2017.09.027
Sus scrofa	Pancreatic alpha-amylase	IC50	8930.0	nM	10.1016/j.bmc.2018.05.020
Sus scrofa	Pancreatic alpha-amylase	IC50	26300.0	nM	10.1021/acs.jnatprod.6b00484
Sus scrofa	Pancreatic alpha-amylase	Inhibition	82.1	%	10.1016/j.bmcl.2016.11.039
Sus scrofa	Pancreatic alpha-amylase	Inhibition	94.0	%	10.1021/acs.jnatprod.9b00279
Sus scrofa	Pancreatic alpha-amylase	Kii	5.87	uM	10.1016/j.bmcl.2017.09.027
Sus scrofa	Pancreatic alpha-amylase	Kis	31.6	uM	10.1016/j.bmcl.2017.09.027
Sus scrofa	Pancreatic alpha-amylase	Km	2.98	mg/ml	10.1016/j.bmcl.2017.09.027
Sus scrofa	Pancreatic alpha-amylase	Km	3.63	mg/ml	10.1016/j.bmcl.2017.09.027
Sus scrofa	Pancreatic alpha-amylase	Ratio	4.0	None	10.1016/j.bmcl.2017.09.027
Sus scrofa	Pancreatic alpha-amylase	Vmax	22.5	ug/ml/min	10.1016/j.bmcl.2017.09.027
Sus scrofa	Pancreatic alpha-amylase	Vmax	26.0	ug/ml/min	10.1016/j.bmcl.2017.09.027
None	ADMET	Activity	nan	None	10.1016/j.ejmech.2020.112034
None	Molecular identity unknown	Activity	2.4	%	10.1039/C9MD00301K
None	Molecular identity unknown	Activity	2.6	%	10.1039/C9MD00301K
None	Molecular identity unknown	Activity	3.7	%	10.1039/C9MD00301K
None	Molecular identity unknown	Activity	3.9	%	10.1039/C9MD00301K
None	Molecular identity unknown	Activity	4.8	%	10.1039/C9MD00301K
None	Molecular identity unknown	Activity	6.5	%	10.1039/C9MD00301K
None	Molecular identity unknown	Activity	6.6	%	10.1039/C9MD00301K
None	Molecular identity unknown	Activity	10.1	%	10.1039/C9MD00301K
None	Molecular identity unknown	Activity	10.4	%	10.1039/C9MD00301K
None	Molecular identity unknown	Activity	11.2	%	10.1039/C9MD00301K
None	Molecular identity unknown	Activity	21.3	%	10.1039/C9MD00301K
None	Molecular identity unknown	Activity	28.2	%	10.1039/C9MD00301K
None	Molecular identity unknown	Activity	49.9	%	10.1039/C9MD00301K
None	Molecular identity unknown	Activity	59.9	%	10.1039/C9MD00301K
None	Molecular identity unknown	Inhibition	nan	%	10.1039/C9MD00301K
None	No relevant target	IC50	81.12	ug.mL-1	10.1016/j.ejmech.2020.112607
None	Unchecked	CI	0.91	None	10.1016/j.bmcl.2017.09.027
None	Unchecked	CI	0.94	None	10.1016/j.bmcl.2017.09.027
None	Unchecked	CI	0.96	None	10.1016/j.bmcl.2017.09.027
None	Unchecked	CI	0.98	None	10.1016/j.bmcl.2017.09.027
None	Unchecked	CI	1.0	None	10.1016/j.bmcl.2017.09.027
None	Unchecked	CI	1.03	None	10.1016/j.bmcl.2017.09.027
None	Unchecked	CI	1.08	None	10.1016/j.bmcl.2017.09.027
None	Unchecked	CI	1.09	None	10.1016/j.bmcl.2017.09.027
None	Unchecked	CI	1.1	None	10.1016/j.bmcl.2017.09.027
None	Unchecked	CI	1.12	None	10.1016/j.bmcl.2017.09.027
None	Unchecked	CI	1.13	None	10.1016/j.bmcl.2017.09.027
None	Unchecked	CI	1.14	None	10.1016/j.bmcl.2017.09.027
None	Unchecked	CI	1.18	None	10.1016/j.bmcl.2017.09.027
None	Unchecked	CI	1.19	None	10.1016/j.bmcl.2017.09.027
None	Unchecked	ED50	37.38	mg.kg-1	10.1016/j.ejmech.2019.07.019
None	Unchecked	IC50	2.39	ug.mL-1	10.1016/j.ejmech.2018.07.073
None	Unchecked	IC50	3.95	ug.mL-1	10.1021/acs.jnatprod.2c00112
None	Unchecked	IC50	5.05	ug.mL-1	10.1016/j.bmcl.2019.05.002
None	Unchecked	IC50	66.5	ug.mL-1	10.1021/acs.jnatprod.6b01053
None	Unchecked	IC50	85.56	ug.mL-1	10.1039/d2md00431c
None	Unchecked	IC50	120.0	nM	10.1016/j.ejmech.2020.112530
None	Unchecked	IC50	174.3	ug.mL-1	10.1016/j.bmcl.2022.128722
None	Unchecked	IC50	210.0	nM	10.1039/d2md00431c
None	Unchecked	IC50	213.7	nM	10.1039/d2md00076h
None	Unchecked	IC50	340.0	ug.mL-1	10.1016/j.bmcl.2022.128785
None	Unchecked	IC50	484.0	ug.mL-1	10.1021/acs.jnatprod.6b01053
None	Unchecked	IC50	1260.0	nM	10.1021/acs.jmedchem.8b00107
None	Unchecked	IC50	1460.0	nM	10.1016/j.ejmech.2018.03.011
None	Unchecked	IC50	1460.0	nM	10.1016/j.ejmech.2018.09.052
None	Unchecked	IC50	1500.0	nM	10.1016/j.bmcl.2020.127751
None	Unchecked	IC50	1700.0	nM	10.1016/j.bmcl.2020.127751
None	Unchecked	IC50	1920.0	nM	10.1016/j.bmc.2020.115467
None	Unchecked	IC50	1980.0	nM	10.1016/j.ejmech.2019.111677
None	Unchecked	IC50	1990.0	nM	10.1016/j.bmc.2020.115467
None	Unchecked	IC50	2100.0	nM	10.1016/j.ejmech.2020.112034
None	Unchecked	IC50	2310.0	nM	10.1016/j.bmcl.2020.127277
None	Unchecked	IC50	2910.0	nM	10.1016/j.bmc.2020.115605
None	Unchecked	IC50	3000.0	nM	10.1021/acs.jnatprod.9b00241
None	Unchecked	IC50	4020.0	nM	10.1016/j.bmc.2018.08.022
None	Unchecked	IC50	5320.0	nM	10.1016/j.bmc.2022.116609
None	Unchecked	IC50	5320.0	nM	10.1021/acsmedchemlett.2c00405
None	Unchecked	IC50	5590.0	nM	10.1016/j.bmcl.2020.127277
None	Unchecked	IC50	5620.0	nM	10.1039/d2md00431c
None	Unchecked	IC50	8060.0	nM	10.1021/acsmedchemlett.2c00405
None	Unchecked	IC50	12200.0	nM	10.1021/acs.jnatprod.9b00414
None	Unchecked	IC50	13340.0	nM	10.1016/j.bmc.2016.08.024
None	Unchecked	IC50	15000.0	nM	10.1016/j.ejmech.2022.114282
None	Unchecked	IC50	16100.0	nM	10.1016/j.ejmech.2016.11.015
None	Unchecked	IC50	26120.0	nM	10.1016/j.bmc.2018.05.042
None	Unchecked	IC50	37250.0	nM	10.1016/j.bmc.2019.115263
None	Unchecked	IC50	38000.0	nM	10.1016/j.ejmech.2022.114282
None	Unchecked	IC50	38100.0	nM	10.1016/j.ejmech.2016.11.015
None	Unchecked	IC50	38200.0	nM	10.1016/j.bmc.2018.05.042
None	Unchecked	IC50	38200.0	nM	10.1016/j.bmc.2019.115148
None	Unchecked	IC50	38250.0	nM	10.1016/j.bmc.2019.115263
None	Unchecked	IC50	38250.0	nM	10.1016/j.ejmech.2016.06.037
None	Unchecked	IC50	38450.0	nM	10.1016/j.bmc.2019.07.035
None	Unchecked	IC50	38450.0	nM	10.1016/j.bmc.2020.115973
None	Unchecked	IC50	39450.0	nM	10.1016/j.bmc.2019.115263
None	Unchecked	IC50	39600.0	nM	10.1016/j.bmc.2019.115263
None	Unchecked	IC50	43260.0	nM	10.1016/j.bmc.2018.05.042
None	Unchecked	IC50	50300.0	nM	10.1016/j.bmcl.2017.06.040
None	Unchecked	IC50	50300.0	nM	10.1016/j.bmcl.2020.127264
None	Unchecked	IC50	52160.0	nM	10.1016/j.bmc.2018.07.021
None	Unchecked	IC50	52470.0	nM	10.1016/j.bmcl.2018.05.034
None	Unchecked	IC50	55890.0	nM	10.1016/j.bmc.2018.07.021
None	Unchecked	IC50	57010.0	nM	10.1016/j.bmcl.2020.127528
None	Unchecked	IC50	57780.0	nM	10.1016/j.bmcl.2018.05.034
None	Unchecked	IC50	66570.0	nM	10.1016/j.bmc.2018.05.020
None	Unchecked	IC50	73700.0	nM	10.1021/acs.jnatprod.9b00506
None	Unchecked	IC50	76200.0	nM	10.1016/j.bmcl.2022.129069
None	Unchecked	IC50	83500.0	nM	10.1016/j.bmc.2020.115462
None	Unchecked	IC50	93600.0	nM	10.1016/j.bmcl.2020.127359
None	Unchecked	IC50	93600.0	nM	10.1021/acs.jnatprod.1c00765
None	Unchecked	IC50	100000.0	nM	10.1021/acs.jnatprod.7b00155
None	Unchecked	IC50	101000.0	nM	10.1021/acs.jnatprod.6b00766
None	Unchecked	IC50	115800.0	nM	10.1016/j.ejmech.2016.07.044
None	Unchecked	IC50	122700.0	nM	10.1039/c9md00559e
None	Unchecked	IC50	126800.0	nM	10.1016/j.bmcl.2020.127049
None	Unchecked	IC50	130300.0	nM	10.1016/j.bmcl.2020.127020
None	Unchecked	IC50	130980.0	nM	10.1016/j.bmc.2019.115263
None	Unchecked	IC50	146250.0	nM	10.1016/j.bmcl.2021.128331
None	Unchecked	IC50	151100.0	nM	10.1021/acs.jnatprod.9b01108
None	Unchecked	IC50	166400.0	nM	10.1021/acs.jnatprod.9b00262
None	Unchecked	IC50	170700.0	nM	10.1021/acs.jnatprod.8b00581
None	Unchecked	IC50	174000.0	nM	10.1016/j.bmcl.2016.11.039
None	Unchecked	IC50	178000.0	nM	10.1016/j.bmcl.2017.04.054
None	Unchecked	IC50	179900.0	nM	10.1016/j.bmcl.2017.12.014
None	Unchecked	IC50	197400.0	nM	10.1039/c9md00559e
None	Unchecked	IC50	215000.0	nM	10.1021/acs.jnatprod.7b00006
None	Unchecked	IC50	215000.0	nM	10.1021/acs.jnatprod.7b00171
None	Unchecked	IC50	232000.0	nM	10.1016/j.bmcl.2020.127277
None	Unchecked	IC50	232410.0	nM	10.1016/j.bmc.2017.06.023
None	Unchecked	IC50	236500.0	nM	10.1016/j.ejmech.2019.05.083
None	Unchecked	IC50	266100.0	nM	10.1021/acs.jnatprod.8b00609
None	Unchecked	IC50	269900.0	nM	10.1021/acs.jnatprod.7b00250
None	Unchecked	IC50	273100.0	nM	10.1016/j.ejmech.2016.11.015
None	Unchecked	IC50	278730.0	nM	10.1021/acs.jnatprod.1c00105
None	Unchecked	IC50	285000.0	nM	10.1021/acs.jnatprod.8b01002
None	Unchecked	IC50	360200.0	nM	10.1016/j.bmcl.2017.04.078
None	Unchecked	IC50	360200.0	nM	10.1016/j.ejmech.2018.02.072
None	Unchecked	IC50	360200.0	nM	10.1039/C7MD00162B
None	Unchecked	IC50	387800.0	nM	10.1021/acs.jnatprod.1c00947
None	Unchecked	IC50	402700.0	nM	10.1021/acs.jnatprod.6b00484
None	Unchecked	IC50	436410.0	nM	10.1016/j.bmcl.2021.128449
None	Unchecked	IC50	440000.0	nM	10.1016/j.bmcl.2021.128413
None	Unchecked	IC50	475000.0	nM	10.1016/j.bmc.2016.09.042
None	Unchecked	IC50	478400.0	nM	10.1021/acs.jnatprod.7b01018
None	Unchecked	IC50	500000.0	nM	10.1021/acs.jnatprod.6b00977
None	Unchecked	IC50	516900.0	nM	10.1016/j.ejmech.2021.113322
None	Unchecked	IC50	543600.0	nM	10.1016/j.bmcl.2018.10.018
None	Unchecked	IC50	559330.0	nM	10.1021/acs.jmedchem.2c00380
None	Unchecked	IC50	577800.0	nM	10.1021/acs.jnatprod.0c01394
None	Unchecked	IC50	578750.0	nM	10.1021/acs.jnatprod.7b00595
None	Unchecked	IC50	579150.0	nM	10.1016/j.ejmech.2018.12.046
None	Unchecked	IC50	585800.0	nM	10.1021/acs.jnatprod.9b01108
None	Unchecked	IC50	645000.0	nM	10.1016/j.bmcl.2020.127751
None	Unchecked	IC50	663280.0	nM	10.1016/j.bmcl.2016.09.021
None	Unchecked	IC50	750000.0	nM	10.1016/j.bmc.2019.115148
None	Unchecked	IC50	750000.0	nM	10.1016/j.bmcl.2019.01.012
None	Unchecked	IC50	750000.0	nM	10.1016/j.ejmech.2018.05.046
None	Unchecked	IC50	774000.0	nM	10.1016/j.ejmech.2019.04.025
None	Unchecked	IC50	774500.0	nM	10.1016/j.bmc.2018.05.042
None	Unchecked	IC50	796200.0	nM	10.1021/acs.jnatprod.1c00454
None	Unchecked	IC50	817380.0	nM	10.1016/j.bmcl.2017.11.047
None	Unchecked	IC50	840000.0	nM	10.1016/j.bmc.2019.115263
None	Unchecked	IC50	856450.0	nM	10.1016/j.ejmech.2017.06.041
None	Unchecked	IC50	875750.0	nM	10.1016/j.bmcl.2021.127979
None	Unchecked	IC50	876900.0	nM	10.1021/acs.jnatprod.6b00574
None	Unchecked	IC50	900000.0	nM	10.1016/j.bmcl.2017.06.021
None	Unchecked	IC50	937000.0	nM	10.1016/j.ejmech.2019.04.025
None	Unchecked	IC50	1824230.0	nM	10.1016/j.ejmech.2018.07.073
None	Unchecked	IC50	1998790.0	nM	10.1016/j.bmcl.2017.03.013
None	Unchecked	IC50	2124000.0	nM	10.1016/j.ejmech.2019.111974
None	Unchecked	IC50	2479000.0	nM	10.1016/j.bmcl.2017.09.027
None	Unchecked	Inhibition	0.7	%	10.1021/acs.jnatprod.7b00250
None	Unchecked	Inhibition	11.1	%	10.1016/j.ejmech.2021.113322
None	Unchecked	Inhibition	17.0	%	10.1016/j.bmc.2018.07.021
None	Unchecked	Inhibition	17.0	%	10.1016/j.bmcl.2018.05.034
None	Unchecked	Inhibition	17.74	%	10.1016/j.bmcl.2017.03.013
None	Unchecked	Inhibition	19.0	%	10.1021/acs.jnatprod.7b01018
None	Unchecked	Inhibition	22.0	%	10.1016/j.bmcl.2018.05.034
None	Unchecked	Inhibition	22.82	%	10.1016/j.bmc.2018.07.021
None	Unchecked	Inhibition	25.0	%	10.1016/j.bmc.2018.07.021
None	Unchecked	Inhibition	25.0	%	10.1016/j.bmcl.2018.05.034
None	Unchecked	Inhibition	29.0	%	10.1016/j.bmcl.2018.05.034
None	Unchecked	Inhibition	30.0	%	10.1016/j.bmc.2018.07.021
None	Unchecked	Inhibition	30.0	%	10.1016/j.bmcl.2018.05.034
None	Unchecked	Inhibition	33.0	%	10.1016/j.bmc.2018.07.021
None	Unchecked	Inhibition	33.0	%	10.1016/j.bmcl.2018.05.034
None	Unchecked	Inhibition	39.0	%	10.1016/j.bmcl.2018.05.034
None	Unchecked	Inhibition	40.0	%	10.1016/j.bmc.2018.07.021
None	Unchecked	Inhibition	42.17	%	10.1016/j.bmcl.2017.03.013
None	Unchecked	Inhibition	46.0	%	10.1016/j.bmc.2018.07.021
None	Unchecked	Inhibition	46.0	%	10.1016/j.bmcl.2018.05.034
None	Unchecked	Inhibition	46.65	%	10.1016/j.bmcl.2021.128449
None	Unchecked	Inhibition	48.58	%	10.1039/C7MD00080D
None	Unchecked	Inhibition	50.0	%	10.1016/j.ejmech.2018.07.073
None	Unchecked	Inhibition	51.09	%	10.1016/j.bmcl.2017.03.013
None	Unchecked	Inhibition	51.8	%	10.1016/j.bmcl.2017.12.014
None	Unchecked	Inhibition	52.0	%	10.1016/j.bmc.2018.07.021
None	Unchecked	Inhibition	52.0	%	10.1016/j.bmcl.2018.05.034
None	Unchecked	Inhibition	53.77	%	10.1039/C7MD00080D
None	Unchecked	Inhibition	55.78	%	10.1016/j.bmcl.2018.10.018
None	Unchecked	Inhibition	56.5	%	10.1016/j.ejmech.2022.114282
None	Unchecked	Inhibition	58.0	%	10.1016/j.bmc.2018.07.021
None	Unchecked	Inhibition	58.36	%	10.1016/j.bmcl.2017.03.013
None	Unchecked	Inhibition	58.6	%	10.1016/j.bmcl.2016.11.039
None	Unchecked	Inhibition	60.0	%	10.1016/j.bmc.2018.07.021
None	Unchecked	Inhibition	60.0	%	10.1016/j.bmcl.2018.05.034
None	Unchecked	Inhibition	63.0	%	10.1016/j.bmcl.2018.05.034
None	Unchecked	Inhibition	63.68	%	10.1039/C7MD00080D
None	Unchecked	Inhibition	66.0	%	10.1016/j.bmcl.2018.05.034
None	Unchecked	Inhibition	68.0	%	10.1016/j.bmc.2018.07.021
None	Unchecked	Inhibition	69.3	%	10.1016/j.bmcl.2016.11.039
None	Unchecked	Inhibition	72.8	%	10.1021/acs.jnatprod.9b00643
None	Unchecked	Inhibition	74.0	%	10.1016/j.bmcl.2018.05.034
None	Unchecked	Inhibition	78.0	%	10.1016/j.bmc.2018.07.021
None	Unchecked	Inhibition	79.66	%	10.1016/j.bmcl.2017.03.013
None	Unchecked	Inhibition	79.8	%	10.1016/j.bmcl.2020.127020
None	Unchecked	Inhibition	80.0	%	10.1021/acs.jnatprod.9b00279
None	Unchecked	Inhibition	82.16	%	10.1016/j.bmcl.2017.03.013
None	Unchecked	Inhibition	83.3	%	10.1016/j.bmc.2016.08.024
None	Unchecked	Inhibition	85.63	%	10.1016/j.bmcl.2017.03.013
None	Unchecked	Inhibition	88.0	%	10.1016/j.bmc.2019.05.035
None	Unchecked	Inhibition	89.45	%	10.1016/j.bmcl.2017.03.013
None	Unchecked	Inhibition	97.72	%	10.1016/j.bmc.2018.12.021
None	Unchecked	Inhibition	nan	%	10.1016/j.bmc.2018.12.021
None	Unchecked	Inhibition	nan	%	10.1016/j.bmcl.2017.03.013
None	Unchecked	Inhibition	nan	%	10.1016/j.bmcl.2020.127528
None	Unchecked	Inhibition	nan	%	10.1016/j.ejmech.2020.112034
None	Unchecked	Inhibition	nan	%	10.1021/acs.jnatprod.1c00105
None	Unchecked	Ki	81000.0	nM	10.1039/c9md00559e
None	Unchecked	Ki	378100.0	nM	10.1016/j.ejmech.2021.113322
None	Unchecked	Ratio IC50	0.29	None	10.1016/j.bmcl.2022.129069

Metabolism Information

AKRT ID	Reaction	Reaction Link ID
AKRT014113	C[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@H](O[C@@H]3[C@@H](CO)OC(O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1N[C@H]1C=C(CO)[C@@H](O)[C@H](O)[C@H]1O>>C[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@H](O[C@@H]3[C@@H](CO)OC(O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1N[C@H]1C=C(COP(=O)(O)O)[C@@H](O)[C@H](O)[C@H]1O	R11184
AKRT014114	C[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@H](O[C@@H]3[C@@H](CO)OC(O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1N[C@H]1C=C(COP(=O)(O)O)[C@@H](O)[C@H](O)[C@H]1O>>C[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@H](O[C@@H]3[C@@H](CO)OC(O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1N[C@H]1C=C(CO)[C@@H](O)[C@H](O)[C@H]1O	R11305