Summary

IMPPAT Phytochemical identifier: IMPHY006022

Phytochemical name: Aristolic acid

Synonymous chemical names:
aristolic acid

External chemical identifiers:
CID:119465, ChEMBL:CHEMBL486801, FDASRS:0KM5VL3A48, SureChEMBL:SCHEMBL9871957

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Chemical structure information

SMILES:
COc1cccc2c1ccc1c2c2OCOc2cc1C(=O)O

InChI:
InChI=1S/C17H12O5/c1-20-13-4-2-3-10-9(13)5-6-11-12(17(18)19)7-14-16(15(10)11)22-8-21-14/h2-7H,8H2,1H3,(H,18,19)

InChIKey:
WNMKOPJJPJHXJX-UHFFFAOYSA-N

DeepSMILES:
COcccccc6cccc6cOCOc5cc9C=O)O

Functional groups:
c1cOCO1, cC(=O)O, cOC

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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

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Phenanthrenoids

NP Classifier Class: Phenanthrenes

NP-Likeness score: 0.52

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Chemical structure download