Summary

IMPPAT Phytochemical identifier: IMPHY014031

Phytochemical name: 8-Hydroxybergapten

Synonymous chemical names:
9-hydroxy-4-methoxypsoralen, 9-oh-4-ome-psoralen

External chemical identifiers:
CID:3083726, ChEMBL:CHEMBL1934069, ChEBI:174187, ZINC:ZINC000013322992, SureChEMBL:SCHEMBL6361059, MolPort-000-882-132

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Chemical structure information

SMILES:
COc1c2ccc(=O)oc2c(c2c1cco2)O

InChI:
InChI=1S/C12H8O5/c1-15-10-6-2-3-8(13)17-12(6)9(14)11-7(10)4-5-16-11/h2-5,14H,1H3

InChIKey:
MVJHUMZXIJPVHV-UHFFFAOYSA-N

DeepSMILES:
COccccc=O)oc6ccc%10cco5)))))O

Functional groups:
c=O, cO, 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: 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: 1.565

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Chemical structure download