Summary

IMPPAT Phytochemical identifier: IMPHY011532

Phytochemical name: Aristolochic acid

Synonymous chemical names:
aristolochic acid, aristolochic acid a, aristolochic acid i, aristolochic-acid-i, aristolochin, aristolochine

External chemical identifiers:
CID:2236, ChEMBL:CHEMBL93353, ChEBI:2825, ZINC:ZINC000000000052, FDASRS:94218WFP5T, SureChEMBL:SCHEMBL166284, MolPort-001-797-985

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Chemical structure information

SMILES:
COc1cccc2c1cc([N+](=O)[O-])c1c2c2OCOc2cc1C(=O)O

InChI:
InChI=1S/C17H11NO7/c1-23-12-4-2-3-8-9(12)5-11(18(21)22)14-10(17(19)20)6-13-16(15(8)14)25-7-24-13/h2-6H,7H2,1H3,(H,19,20)

InChIKey:
BBFQZRXNYIEMAW-UHFFFAOYSA-N

DeepSMILES:
COcccccc6cc[N+]=O)[O-]))cc6cOCOc5cc9C=O)O

Functional groups:
c1cOCO1, cC(=O)O, cOC, c[N+](=O)[O-]

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c(c1)ccc1ccc3c(c12)OCO3

Scaffold Graph/Node level:
C1CCC2C(C1)CCC1CCC3OCOC3C12

Scaffold Graph level:
C1CCC2C(C1)CCC1CCC3CCCC3C12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Phenanthrenes and derivatives

ClassyFire Subclass: Aristolochic acids and derivatives

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tyrosine alkaloids

NP Classifier Class: Aporphine alkaloids

NP-Likeness score: 0.552

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Chemical structure download