Summary

IMPPAT Phytochemical identifier: IMPHY001595

Phytochemical name: 9H-Pyrido[3,4-b]indole-1-carboxylic acid

Synonymous chemical names:
1-carboxy-beta-carboline

External chemical identifiers:
CID:15573079, ChEMBL:CHEMBL3401838, ZINC:ZINC000013383315, SureChEMBL:SCHEMBL933660, MolPort-022-442-806

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Chemical structure information

SMILES:
OC(=O)c1nccc2c1[nH]c1c2cccc1

InChI:
InChI=1S/C12H8N2O2/c15-12(16)11-10-8(5-6-13-11)7-3-1-2-4-9(7)14-10/h1-6,14H,(H,15,16)

InChIKey:
VNPNEGORDFERGK-UHFFFAOYSA-N

DeepSMILES:
OC=O)cncccc6[nH]cc5cccc6

Functional groups:
cC(=O)O, c[nH]c, cnc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c(c1)[nH]c1cnccc12

Scaffold Graph/Node level:
C1CCC2C(C1)NC1CNCCC12

Scaffold Graph level:
C1CCC2C(C1)CC1CCCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Harmala alkaloids

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tryptophan alkaloids

NP Classifier Class: Carboline alkaloids

NP-Likeness score: 0.261

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Chemical structure download