Summary

IMPPAT Phytochemical identifier: IMPHY005403

Phytochemical name: Aristolochic acid C

Synonymous chemical names:
aristolochic acid c

External chemical identifiers:
CID:165274, ChEMBL:CHEMBL603494, ZINC:ZINC000002506675, MolPort-020-005-941

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Chemical structure information

SMILES:
Oc1ccc2c(c1)c1c3OCOc3cc(c1c(c2)[N+](=O)[O-])C(=O)O

InChI:
InChI=1S/C16H9NO7/c18-8-2-1-7-3-11(17(21)22)13-10(16(19)20)5-12-15(24-6-23-12)14(13)9(7)4-8/h1-5,18H,6H2,(H,19,20)

InChIKey:
NBFGYDJKTHENDP-UHFFFAOYSA-N

DeepSMILES:
Occcccc6)ccOCOc5ccc9cc%13)[N+]=O)[O-]))))C=O)O

Functional groups:
c1cOCO1, cC(=O)O, cO, 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 Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids, Alkaloids

NP Classifier Superclass: Tyrosine alkaloids

NP Classifier Class: Aporphine alkaloids

NP-Likeness score: 0.834

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Chemical structure download