Summary

IMPPAT Phytochemical identifier: IMPHY008918

Phytochemical name: Methyl aristolate

Synonymous chemical names:
aristolic acid methyl ester

External chemical identifiers:
CID:160246, ChEMBL:CHEMBL520680

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Chemical structure information

SMILES:
COC(=O)c1cc2OCOc2c2c1ccc1c2cccc1OC

InChI:
InChI=1S/C18H14O5/c1-20-14-5-3-4-11-10(14)6-7-12-13(18(19)21-2)8-15-17(16(11)12)23-9-22-15/h3-8H,9H2,1-2H3

InChIKey:
LBBQPQFZUZOHTO-UHFFFAOYSA-N

DeepSMILES:
COC=O)cccOCOc5cc9cccc6cccc6OC

Functional groups:
c1cOCO1, cC(=O)OC, cOC

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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

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Phenanthrenoids

NP Classifier Class: Phenanthrenes

NP-Likeness score: 0.372

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Chemical structure download