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4-hydroxy-n-(4,7-dihydroxy-8-methyl-2-oxo-2h-chromen-3-yl)-3-(3-methylbut-2-enyl)benzamide

AlkaPlorer ID: AK047671

Synonym: None

IUPAC Name: N-(4,7-dihydroxy-8-methyl-2-oxochromen-3-yl)-4-hydroxy-3-(3-methylbut-2-enyl)benzamide

Structure

SMILES: CC(C)=CCC1=CC(C(=O)NC2=C(O)C3=CC=C(O)C(C)=C3OC2=O)=CC=C1O

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InChI: InChI=1S/C22H21NO6/c1-11(2)4-5-13-10-14(6-8-17(13)25)21(27)23-18-19(26)15-7-9-16(24)12(3)20(15)29-22(18)28/h4,6-10,24-26H,5H2,1-3H3,(H,23,27)

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InChIKey: NMCFFEJWADWZTI-UHFFFAOYSA-N

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Source

Species Genus Family Order Class Phylum Kingdom Domain
Apis cerana Apis Apidae Hymenoptera Insecta Arthropoda Metazoa Eukaryota

Properties Information

Molecule Weight: 395.4110000000002

TPSA？: 120.0

MolLogP？: 3.979220000000002

Number of H-Donors: 4

Number of H-Acceptors: 6

RingCount: 3

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Acinetobacter baumannii Acinetobacter baumannii Activity nan None 10.1021/acs.jmedchem.9b00876
Escherichia coli Escherichia coli Activity nan None 10.1021/acs.jmedchem.9b00876
Homo sapiens MCF7 Activity 4.8 % 10.1021/jm0707774
Homo sapiens MCF7 Activity 6.1 % 10.1021/jm0707774
Homo sapiens MCF7 Activity 17.0 % 10.1021/jm0707774
Homo sapiens MCF7 Activity 24.3 % 10.1021/jm0707774
Homo sapiens MCF7 Activity 28.0 % 10.1021/jm0707774
Homo sapiens MCF7 Activity 29.0 % 10.1021/jm0707774
Homo sapiens MCF7 Activity 42.6 % 10.1021/jm0707774
Homo sapiens MCF7 Activity 58.5 % 10.1021/jm0707774
Homo sapiens MCF7 IC50 170000.0 nM 10.1021/jm0707774
Pseudomonas aeruginosa Pseudomonas aeruginosa Activity nan None 10.1021/acs.jmedchem.9b00876
Streptomyces antibioticus Oleandomycin glycosyltransferase Activity 0.24 nmol/min 10.1038/nchembio.2007.28
Streptomyces antibioticus Oleandomycin glycosyltransferase Activity 0.33 nmol/min 10.1038/nchembio.2007.28
Streptomyces antibioticus Oleandomycin glycosyltransferase Activity 0.49 nmol/min 10.1038/nchembio.2007.28
Streptomyces antibioticus Oleandomycin glycosyltransferase Activity 0.65 nmol/min 10.1038/nchembio.2007.28
Streptomyces antibioticus Oleandomycin glycosyltransferase Activity 1.14 nmol/min 10.1038/nchembio.2007.28

Metabolism Information

AKRT ID Reaction Reaction Link ID
AKRT005319 CC(C)=CCc1cc(C(=O)Nc2c(O)c3ccc(O)c(C)c3oc2=O)ccc1O.Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)O[C@@H]3OC(C)(C)[C@H](O)[C@@H](O)[C@H]3O)O2)c(=O)[nH]c1=O>>CC(C)=CCc1cc(C(=O)Nc2c(O)c3ccc(O[C@@H]4OC(C)(C)[C@H](O)[C@@H](O)[C@H]4O)c(C)c3oc2=O)ccc1O enzymemap_36689
AKRT005320 CC(C)=CCc1cc(C(=O)Nc2c(O)c3ccc(O)c(C)c3oc2=O)ccc1O.Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)O[C@H]3OC(C)(C)[C@H](O)[C@@H](O)[C@H]3O)O2)c(=O)[nH]c1=O>>CC(C)=CCc1cc(C(=O)Nc2c(O)c3ccc(O[C@@H]4OC(C)(C)[C@H](O)[C@@H](O)[C@H]4O)c(C)c3oc2=O)ccc1O RXN-14544
AKRT005321 CC(C)=CCc1cc(C(=O)Nc2c(O)c3ccc(O)cc3oc2=O)ccc1O.C[SAH]>>CC(C)=CCc1cc(C(=O)Nc2c(O)c3ccc(O)c(C)c3oc2=O)ccc1O RXN-14543
AKRT005326 CC(C)=CCc1cc(C(=O)O)ccc1O.Cc1c(O)ccc2c(O)c(N)c(=O)oc12>>CC(C)=CCc1cc(C(=O)Nc2c(O)c3ccc(O)c(C)c3oc2=O)ccc1O MNXR132747
AKRT014822 Cc1c(O)ccc2c(O)c(N)c(=O)oc12.CC(C)=CCc1cc(C(=O)O)ccc1O>>CC(C)=CCc1cc(C(=O)Nc2c(O)c3ccc(O)c(C)c3oc2=O)ccc1O enzymemap_90168