Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID003591

Phytochemical name: Aristolochic acid II

Synonymous chemical names:
aristolochic acid ii

External chemical identifiers:
CID:CID_108168, ChEMBL:CHEMBL602280, ZINC:ZINC000002383163, FDASRS:BB72D5PU2Y, SureChEMBL:SCHEMBL571697, MolPort-006-111-390

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Chemical structure information

SMILES:
[O-][N+](=O)c1cc2ccccc2c2c1c(cc1c2OCO1)C(=O)O

InChI:
InChI=1S/C16H9NO6/c18-16(19)10-6-12-15(23-7-22-12)14-9-4-2-1-3-8(9)5-11(13(10)14)17(20)21/h1-6H,7H2,(H,18,19)

InChIKey:
MEEXETVZNQYRSP-UHFFFAOYSA-N

DeepSMILES:
[O-][N+]=O)cccccccc6cc%10cccc6OCO5))))))C=O)O

Functional groups:
c[N+](=O)[O-], c1cOCO1, cC(=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-Likeness score: 0.458

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Chemical structure download