Summary

IMPPAT Phytochemical identifier: IMPHY016636

Phytochemical name: Epoxybergamottin

Synonymous chemical names:
epoxybergamottin

External chemical identifiers:
CID:9946625, ChEMBL:CHEMBL1957147, ChEBI:171796, MolPort-044-561-635

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Chemical structure information

SMILES:
C/C(=CCOc1c2ccoc2cc2c1ccc(=O)o2)/CCC1OC1(C)C

InChI:
InChI=1S/C21H22O5/c1-13(4-6-18-21(2,3)26-18)8-10-24-20-14-5-7-19(22)25-17(14)12-16-15(20)9-11-23-16/h5,7-9,11-12,18H,4,6,10H2,1-3H3/b13-8+

InChIKey:
OOKSPQLCQUBEKU-MDWZMJQESA-N

DeepSMILES:
C/C=CCOccccoc5ccc9ccc=O)o6))))))))))))))))/CCCOC3C)C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1ccc2c(OCC=CCCC3CO3)c3ccoc3cc2o1

Scaffold Graph/Node level:
OC1CCC2C(CC3OCCC3C2OCCCCCC2CO2)O1

Scaffold Graph level:
CC1CCC2C(C1)CC1CCCC1C2CCCCCCC1CC1

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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: 2.004

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Chemical structure download