Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID001274

Phytochemical name: Psoralen

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

External chemical identifiers:
CID:CID_6199, ChEMBL:CHEMBL164660, ChEBI: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

Link to spectral information:
MSBNK-NaToxAq-NA001864, MSBNK-NaToxAq-NA001981, MSBNK-NaToxAq-NA001980, MSBNK-NaToxAq-NA001979, MSBNK-NaToxAq-NA001865, MSBNK-NaToxAq-NA001863, MSBNK-NaToxAq-NA001735, MSBNK-NaToxAq-NA001861, MSBNK-NaToxAq-NA001738, MSBNK-NaToxAq-NA001737, MSBNK-NaToxAq-NA001736, MSBNK-NaToxAq-NA001982, MSBNK-NaToxAq-NA001862, MSBNK-NaToxAq-NA001983, MSBNK-Washington_State_Univ-BML82015, MSBNK-NaToxAq-NA002096, MSBNK-NaToxAq-NA002097, MSBNK-NaToxAq-NA002098, MSBNK-NaToxAq-NA002099, MSBNK-NaToxAq-NA002144, MSBNK-NaToxAq-NA002145, MSBNK-NaToxAq-NA002146, MSBNK-RIKEN-PR010228, MSBNK-Washington_State_Univ-BML00644, MSBNK-Washington_State_Univ-BML82017, MSBNK-Washington_State_Univ-BML00655, MSBNK-Washington_State_Univ-BML00666, MSBNK-NaToxAq-NA001734, MSBNK-NaToxAq-NA002095, MSBNK-NaToxAq-NA001618, MSBNK-NaToxAq-NA000849, MSBNK-NaToxAq-NA001616, MSBNK-NaToxAq-NA001617, MSBNK-NaToxAq-NA000846, MSBNK-NaToxAq-NA000847, MSBNK-NaToxAq-NA000848, MSBNK-NaToxAq-NA000850, MSBNK-NaToxAq-NA000973, MSBNK-NaToxAq-NA000974, MSBNK-NaToxAq-NA000975, MSBNK-NaToxAq-NA000977, MSBNK-NaToxAq-NA001102, MSBNK-NaToxAq-NA001103, MSBNK-NaToxAq-NA001229, MSBNK-NaToxAq-NA001230, MSBNK-NaToxAq-NA001231, MSBNK-NaToxAq-NA000976, MSBNK-NaToxAq-NA001234, MSBNK-NaToxAq-NA001232, MSBNK-NaToxAq-NA001614, MSBNK-NaToxAq-NA001483, MSBNK-NaToxAq-NA001482, MSBNK-NaToxAq-NA001481, MSBNK-NaToxAq-NA001480, MSBNK-NaToxAq-NA001615, MSBNK-NaToxAq-NA001358, MSBNK-NaToxAq-NA001357, MSBNK-NaToxAq-NA001356, MSBNK-NaToxAq-NA001355, MSBNK-NaToxAq-NA001354, MSBNK-NaToxAq-NA001479

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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