Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID003598

Phytochemical name: Aristolochic acid d

Synonymous chemical names:
aristolochic acid-D, aristolochic acid d, aristolochic acid-d, aristlochic acid IVa

External chemical identifiers:
CID:CID_161218, ChEMBL:CHEMBL604748, ZINC:ZINC000002584240, MolPort-039-339-029

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Chemical structure information

SMILES:
COc1cc(O)cc2c1cc([N+](=O)[O-])c1c2c2OCOc2cc1C(=O)O

InChI:
InChI=1S/C17H11NO8/c1-24-12-3-7(19)2-9-8(12)4-11(18(22)23)14-10(17(20)21)5-13-16(15(9)14)26-6-25-13/h2-5,19H,6H2,1H3,(H,20,21)

InChIKey:
PADIFGYTAXNCRK-UHFFFAOYSA-N

DeepSMILES:
COcccO)ccc6cc[N+]=O)[O-]))cc6cOCOc5cc9C=O)O

Functional groups:
cOC, cO, 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: 0.979

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Chemical structure download