Summary

IMPPAT Phytochemical identifier: IMPHY008241

Phytochemical name: Ayapin

Synonymous chemical names:
ayapin, methylene-dioxy-6,7-coumarin

External chemical identifiers:
CID:3083597, ChEMBL:CHEMBL595798, ChEBI:81483, ZINC:ZINC000014591289, FDASRS:7Y9JR4973B, SureChEMBL:SCHEMBL6694210, MolPort-005-939-506

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Chemical structure information

SMILES:
O=c1ccc2c(o1)cc1c(c2)OCO1

InChI:
InChI=1S/C10H6O4/c11-10-2-1-6-3-8-9(13-5-12-8)4-7(6)14-10/h1-4H,5H2

InChIKey:
MLQTZXHZYMNZJE-UHFFFAOYSA-N

DeepSMILES:
O=ccccco6)cccc6)OCO5

Functional groups:
c1cOCO1, c=O, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1ccc2cc3c(cc2o1)OCO3

Scaffold Graph/Node level:
OC1CCC2CC3OCOC3CC2O1

Scaffold Graph level:
CC1CCC2CC3CCCC3CC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Coumarins and derivatives

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Coumarins

NP Classifier Class: Simple coumarins

NP-Likeness score: 0.759

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Chemical structure download