Summary

IMPPAT Phytochemical identifier: IMPHY008036

Phytochemical name: Isobergapten

Synonymous chemical names:
isobergapten, isobergaptene

External chemical identifiers:
CID:68082, ChEMBL:CHEMBL141690, ChEBI:81487, ZINC:ZINC000001846642, FDASRS:27X3V737WH, SureChEMBL:SCHEMBL2253427, MolPort-000-882-155

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Chemical structure information

SMILES:
COc1cc2occc2c2c1ccc(=O)o2

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

InChIKey:
AJSPSRWWZBBIOR-UHFFFAOYSA-N

DeepSMILES:
COcccoccc5cc9ccc=O)o6

Functional groups:
c=O, cOC, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1ccc2ccc3occc3c2o1

Scaffold Graph/Node level:
OC1CCC2CCC3OCCC3C2O1

Scaffold Graph level:
CC1CCC2CCC3CCCC3C2C1

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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

NP-Likeness score: 1.261

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Chemical structure download