Summary

IMPPAT Phytochemical identifier: IMPHY006350

Phytochemical name: Psoralen

Synonymous chemical names:
ficusin, furo coumarins, furocoumarin, psoralen, psoralene

External chemical identifiers:
CID:6199, ChEMBL:CHEMBL164660, ChEBI:27616, ZINC:ZINC000000120283, FDASRS:KTZ7ZCN2EX, SureChEMBL:SCHEMBL17835, MolPort-001-741-377

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Chemical structure information

SMILES:
O=c1ccc2c(o1)cc1c(c2)cco1

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

InChIKey:
ZCCUUQDIBDJBTK-UHFFFAOYSA-N

DeepSMILES:
O=ccccco6)cccc6)cco5

Functional groups:
c=O, 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: 0.941

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Chemical structure download