Summary

IMPPAT Phytochemical identifier: IMPHY004534

Phytochemical name: Bergaptol

Synonymous chemical names:
bergaptol

External chemical identifiers:
CID:5280371, ChEMBL:CHEMBL242711, ChEBI:17377, ZINC:ZINC000005842977, FDASRS:KTC8ANI30F, SureChEMBL:SCHEMBL194016, MolPort-003-665-737

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Chemical structure information

SMILES:
O=c1ccc2c(o1)cc1c(c2O)cco1

InChI:
InChI=1S/C11H6O4/c12-10-2-1-6-9(15-10)5-8-7(11(6)13)3-4-14-8/h1-5,13H

InChIKey:
GIJHDGJRTUSBJR-UHFFFAOYSA-N

DeepSMILES:
O=ccccco6)cccc6O))cco5

Functional groups:
c=O, cO, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1ccc2cc3ccoc3cc2o1

Scaffold Graph/Node level:
OC1CCC2CC3CCOC3CC2O1

Scaffold Graph level:
CC1CCC2CC3CCCC3CC2C1

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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, Simple coumarins

NP-Likeness score: 1.031

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Chemical structure download