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indole-3-carboxylic acid

AlkaPlorer ID: AK001309

Synonym: '', 'Indole-3-carboxylic acid', 'indole-3-carboxylic acid', '771-50-6'

IUPAC Name: 1H-indole-3-carboxylic acid

Structure

SMILES: O=C(O)C1=CNC2=CC=CC=C12

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InChI: InChI=1S/C9H7NO2/c11-9(12)7-5-10-8-4-2-1-3-6(7)8/h1-5,10H,(H,11,12)

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InChIKey: KMAKOBLIOCQGJP-UHFFFAOYSA-N

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Source

Species Genus Family Order Class Phylum Kingdom Domain

Properties Information

Molecule Weight: 161.16

TPSA？: 53.09

MolLogP？: 1.8661

Number of H-Donors: 2

Number of H-Acceptors: 1

RingCount: 2

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Acinetobacter baumannii Acinetobacter baumannii Inhibition 1.08 % 10.6019/CHEMBL4513135
Agaricus bisporus Tyrosinase Inhibition nan % 10.1016/j.bmc.2017.12.011
Candida albicans Candida albicans Inhibition 6.48 % 10.6019/CHEMBL4513135
Cryptococcus neoformans Cryptococcus neoformans Inhibition -9.05 % 10.6019/CHEMBL4513135
Escherichia coli Escherichia coli Inhibition -2.29 % 10.6019/CHEMBL4513135
Homo sapiens Androgen Receptor Inhibition 1.0 % 10.1073/pnas.0708036104
Homo sapiens Nuclear receptor subfamily 4 group A member 2 IC50 nan None 10.1021/acs.jmedchem.1c01077
Klebsiella pneumoniae Klebsiella pneumoniae Inhibition -9.13 % 10.6019/CHEMBL4513135
Mus musculus RAW264.7 IC50 10000.0 nM 10.1016/j.bmcl.2017.04.072
Pseudomonas aeruginosa Pseudomonas aeruginosa Inhibition 16.88 % 10.6019/CHEMBL4513135
Staphylococcus aureus Staphylococcus aureus Inhibition -3.47 % 10.6019/CHEMBL4513135
None ADMET LogP app -6.1 None 10.1016/j.bmc.2007.03.040
None NON-PROTEIN TARGET Activity -10.1 None 10.1021/np0100845
None NON-PROTEIN TARGET Activity -6.5 None 10.1021/np0100845
None NON-PROTEIN TARGET Activity 0.092 None 10.1021/np0100845
None No relevant target LogP 1.99 None 10.1016/j.bmc.2007.03.040
None No relevant target pKa 5.29 None 10.1016/j.ejmech.2022.114374
None Unchecked Activity nan None 10.1021/np50126a026

Metabolism Information

AKRT ID Reaction Reaction Link ID
AKRT011147 COC(=O)c1c[nH]c2ccccc12>>CO.O=C(O)c1c[nH]c2ccccc12 None
AKRT011148 COC(=O)c1c[nH]c2ccccc12>>O=C(O)c1c[nH]c2ccccc12 enzymemap_51046
AKRT023271 O=C(O)c1c[nH]c2ccccc12>>O=C(O)C1(O)c2ccccc2NC1O enzymemap_11533
AKRT023272 O=C(O)c1c[nH]c2ccccc12>>O=C=O enzymemap_82181
AKRT023273 O=C(O)c1c[nH]c2ccccc12>>c1ccc2[nH]ccc2c1 RXN-12341
AKRT023653 O=C=O.c1ccc2[nH]ccc2c1>>O=C(O)c1c[nH]c2ccccc12 RXN-12341
AKRT023753 O=Cc1c[nH]c2ccccc12>>O=C(O)c1c[nH]c2ccccc12 RXN-12205