Summary

IMPPAT Phytochemical identifier: IMPHY012384

Phytochemical name: 4-[(3,3-Dimethyloxiran-2-yl)methoxy]furo[3,2-g]chromen-7-one

Synonymous chemical names:
oxypeucedanin

External chemical identifiers:
CID:160544, ChEMBL:CHEMBL1510267, ChEBI:174722, FDASRS:AL8MV76MSB, SureChEMBL:SCHEMBL21986501, MolPort-001-943-940

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Chemical structure information

SMILES:
O=c1ccc2c(o1)cc1c(c2OCC2OC2(C)C)cco1

InChI:
InChI=1S/C16H14O5/c1-16(2)13(21-16)8-19-15-9-3-4-14(17)20-12(9)7-11-10(15)5-6-18-11/h3-7,13H,8H2,1-2H3

InChIKey:
QTAGQHZOLRFCBU-UHFFFAOYSA-N

DeepSMILES:
O=ccccco6)cccc6OCCOC3C)C)))))))cco5

Functional groups:
CC1OC1(C)C, c=O, cOC, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1ccc2c(OCC3CO3)c3ccoc3cc2o1

Scaffold Graph/Node level:
OC1CCC2C(CC3OCCC3C2OCC2CO2)O1

Scaffold Graph level:
CC1CCC2C(C1)CC1CCCC1C2CCC1CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Coumarins and derivatives

ClassyFire Subclass: Furanocoumarins

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Coumarins

NP Classifier Class: Furocoumarins

NP-Likeness score: 1.82

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Chemical structure download