Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID003592

Phytochemical name: Aristolochic acid IV

Synonymous chemical names:
aristolochic acid iv, aristolochic acid iv methylether

External chemical identifiers:
CID:CID_167493, ChEMBL:CHEMBL465004

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Chemical structure information

SMILES:
COc1cc(OC)c2c(c1)c1c3OCOc3cc(c1c(c2)[N+](=O)[O-])C(=O)O

InChI:
InChI=1S/C18H13NO8/c1-24-8-3-10-9(13(4-8)25-2)5-12(19(22)23)15-11(18(20)21)6-14-17(16(10)15)27-7-26-14/h3-6H,7H2,1-2H3,(H,20,21)

InChIKey:
GYBINMVKWZEICQ-UHFFFAOYSA-N

DeepSMILES:
COcccOC))ccc6)ccOCOc5ccc9cc%13)[N+]=O)[O-]))))C=O)O

Functional groups:
cOC, c1cOCO1, c[N+](=O)[O-], 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: 0.641

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Chemical structure download