Summary

IMPPAT Phytochemical identifier: IMPHY011474

Phytochemical name: Bergamottin

Synonymous chemical names:
alpha bergamottin, bergamotin, bergamotine, bergamottin, bergamottin(5-geranyloxy psoralen)

External chemical identifiers:
CID:5471349, ChEMBL:CHEMBL1078442, ChEBI:70476, ZINC:ZINC000001658570, FDASRS:JMU611YFRB, SureChEMBL:SCHEMBL569529, MolPort-000-881-227

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Chemical structure information

SMILES:
C/C(=CCOc1c2ccoc2cc2c1ccc(=O)o2)/CCC=C(C)C

InChI:
InChI=1S/C21H22O4/c1-14(2)5-4-6-15(3)9-11-24-21-16-7-8-20(22)25-19(16)13-18-17(21)10-12-23-18/h5,7-10,12-13H,4,6,11H2,1-3H3/b15-9+

InChIKey:
DBMJZOMNXBSRED-OQLLNIDSSA-N

DeepSMILES:
C/C=CCOccccoc5ccc9ccc=O)o6))))))))))))))))/CCC=CC)C

Functional groups:
C/C=C(/C)C, CC=C(C)C, 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: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Terpene lactones

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Coumarins

NP Classifier Class: Furocoumarins, Simple coumarins

NP-Likeness score: 1.754

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Chemical structure download