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(2E)-3-(1H-indol-3-yl)prop-2-enoic acid

AlkaPlorer ID: AK490540

Synonym: None

IUPAC Name: (E)-3-(1H-indol-3-yl)prop-2-enoic acid

Structure

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

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InChI: InChI=1S/C11H9NO2/c13-11(14)6-5-8-7-12-10-4-2-1-3-9(8)10/h1-7,12H,(H,13,14)/b6-5+

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InChIKey: PLVPPLCLBIEYEA-AATRIKPKSA-N

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Source

Species Genus Family Order Class Phylum Kingdom Domain
Chondria atropurpurea Chondria Rhodomelaceae Ceramiales Florideophyceae Rhodophyta None Eukaryota

Properties Information

Molecule Weight: 187.198

TPSA？: 53.09

MolLogP？: 2.2657

Number of H-Donors: 2

Number of H-Acceptors: 1

RingCount: 2

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Electrophorus electricus Acetylcholinesterase Inhibition -10.03 % 10.1016/j.bmc.2012.09.040
Equus caballus Cholinesterase Inhibition 4.54 % 10.1016/j.bmc.2012.09.040
Homo sapiens Kynurenine--oxoglutarate transaminase I Activity nan None 10.1021/jm9000874
Mus musculus Tryptophan 2,3-dioxygenase IC50 18000.0 nM 10.1021/jm2006782
None NON-PROTEIN TARGET LD50 400.0 uM 10.1021/jm2006782

Metabolism Information

AKRT ID Reaction Reaction Link ID
AKRT019803 N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O>>O=C(O)/C=C/c1c[nH]c2ccccc12 RXN-17904
AKRT022298 O=C(/C=C/c1c[nH]c2ccccc12)N[C@@H](Cc1ccccc1)C(=O)O>>O=C(O)/C=C/c1c[nH]c2ccccc12 enzymemap_67513
AKRT022546 O=C(O)/C=C/c1c[nH]c2ccccc12>>O=C(O)CCc1c[nH]c2ccccc12 RXN-19885
AKRT023407 O=C([CoA])/C=C/c1c[nH]c2ccccc12>>O=C(O)/C=C/c1c[nH]c2ccccc12 RXN-19895