Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID003595

Phytochemical name: Aristolochic acid I methyl ester

Synonymous chemical names:
methyl aristolochate, methylaristolochate

External chemical identifiers:
CID:CID_96709, ChEMBL:CHEMBL1684823

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Chemical structure information

SMILES:
COC(=O)c1cc2OCOc2c2c1c(cc1c2cccc1OC)[N+](=O)[O-]

InChI:
InChI=1S/C18H13NO7/c1-23-13-5-3-4-9-10(13)6-12(19(21)22)15-11(18(20)24-2)7-14-17(16(9)15)26-8-25-14/h3-7H,8H2,1-2H3

InChIKey:
RZUABJWVTLHGHJ-UHFFFAOYSA-N

DeepSMILES:
COC=O)cccOCOc5cc9cccc6cccc6OC)))))))))[N+]=O)[O-]

Functional groups:
cC(=O)OC, c1cOCO1, 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-Likeness score: 0.426

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Chemical structure download