Summary

IMPPAT Phytochemical identifier: IMPHY000575

Phytochemical name: Angelicin

Synonymous chemical names:
angelicin, angelicin and angelicin isomer, isopsoralen, isopsoralen (angelicin), isopsoralen(angelicin), isopsoralone

External chemical identifiers:
CID:10658, ChEMBL:CHEMBL53569, ChEBI:28928, ZINC:ZINC000000073700, FDASRS:CZZ080D7BD, SureChEMBL:SCHEMBL376379, MolPort-002-508-765

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Chemical structure information

SMILES:
O=c1ccc2c(o1)c1ccoc1cc2

InChI:
InChI=1S/C11H6O3/c12-10-4-2-7-1-3-9-8(5-6-13-9)11(7)14-10/h1-6H

InChIKey:
XDROKJSWHURZGO-UHFFFAOYSA-N

DeepSMILES:
O=ccccco6)cccoc5cc9

Functional groups:
c=O, 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: 1.242

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Chemical structure download