Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID001234

Phytochemical name: Xanthotoxol

Synonymous chemical names:
xanthotoxol, Xanthotoxol

External chemical identifiers:
CID:CID_65090, ChEMBL:CHEMBL1192, ChEBI:CHEBI:15709, ZINC:ZINC000000895404, SureChEMBL:SCHEMBL499269, MolPort-000-880-980

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Chemical structure information

SMILES:
O=c1ccc2c(o1)c(O)c1c(c2)cco1

InChI:
InChI=1S/C11H6O4/c12-8-2-1-6-5-7-3-4-14-10(7)9(13)11(6)15-8/h1-5,13H

InChIKey:
JWVYQQGERKEAHW-UHFFFAOYSA-N

DeepSMILES:
O=ccccco6)cO)ccc6)cco5

Functional groups:
c=O, cO, 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: 1.386

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Chemical structure download