Summary

IMPPAT Phytochemical identifier: IMPHY005277

Phytochemical name: Phebalosin

Synonymous chemical names:
phebalosin, phebalosin [7-methoxy-8-(1,2-epoxy-3-methyl-3-butenyl)coumarin]

External chemical identifiers:
CID:188300, ChEMBL:CHEMBL486409, ZINC:ZINC000005158373, FDASRS:57637245VY, MolPort-035-705-769

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Chemical structure information

SMILES:
COc1ccc2c(c1[C@H]1O[C@@H]1C(=C)C)oc(=O)cc2

InChI:
InChI=1S/C15H14O4/c1-8(2)13-15(19-13)12-10(17-3)6-4-9-5-7-11(16)18-14(9)12/h4-7,13,15H,1H2,2-3H3/t13-,15-/m1/s1

InChIKey:
YTDNHMHONBWCBV-UKRRQHHQSA-N

DeepSMILES:
COcccccc6[C@H]O[C@@H]3C=C)C))))))oc=O)cc6

Functional groups:
c=O, cOC, c[C@H]1O[C@@H]1C(=C)C, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1ccc2cccc(C3CO3)c2o1

Scaffold Graph/Node level:
OC1CCC2CCCC(C3CO3)C2O1

Scaffold Graph level:
CC1CCC2CCCC(C3CC3)C2C1

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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: 1.723

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Chemical structure download