Summary

IMPPAT Phytochemical identifier: IMPHY005428

Phytochemical name: Bergapten

Synonymous chemical names:
5-methoxy psoralen, 5-methoxy-psoralen, 5-methoxypsoralen, bergapten, bergaptene, majudin (bergapten), psoralen, 5-methoxy

External chemical identifiers:
CID:2355, ChEMBL:CHEMBL24171, ChEBI:18293, ZINC:ZINC000000057731, FDASRS:4FVK84C92X, SureChEMBL:SCHEMBL50066, MolPort-000-880-879

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Chemical structure information

SMILES:
COc1c2ccc(=O)oc2cc2c1cco2

InChI:
InChI=1S/C12H8O4/c1-14-12-7-2-3-11(13)16-10(7)6-9-8(12)4-5-15-9/h2-6H,1H3

InChIKey:
BGEBZHIAGXMEMV-UHFFFAOYSA-N

DeepSMILES:
COccccc=O)oc6ccc%10cco5

Functional groups:
c=O, cOC, 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: 1.039

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Chemical structure download