Summary

IMPPAT Phytochemical identifier: IMPHY006967

Phytochemical name: Methylenedioxybenzoyl ethyl PABA

Synonymous chemical names:
formetin

External chemical identifiers:
CID:785868, ChEMBL:CHEMBL1504889, ZINC:ZINC000000282828, FDASRS:5U05P81M8W, MolPort-001-491-627

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Chemical structure information

SMILES:
CCOC(=O)c1ccc(cc1)NC(=O)c1ccc2c(c1)OCO2

InChI:
InChI=1S/C17H15NO5/c1-2-21-17(20)11-3-6-13(7-4-11)18-16(19)12-5-8-14-15(9-12)23-10-22-14/h3-9H,2,10H2,1H3,(H,18,19)

InChIKey:
MNAPLMLDXHLQRT-UHFFFAOYSA-N

DeepSMILES:
CCOC=O)cccccc6))NC=O)cccccc6)OCO5

Functional groups:
c1cOCO1, cC(=O)OC, cNC(c)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(Nc1ccccc1)c1ccc2c(c1)OCO2

Scaffold Graph/Node level:
OC(NC1CCCCC1)C1CCC2OCOC2C1

Scaffold Graph level:
CC(CC1CCCCC1)C1CCC2CCCC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Benzene and substituted derivatives

ClassyFire Subclass: Anilides

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP-Likeness score: -0.886

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Chemical structure download