Summary

IMPPAT Phytochemical identifier: IMPHY005851

Phytochemical name: Trioxsalen

Synonymous chemical names:
trimethylpsoralen, trioxsalen

External chemical identifiers:
CID:5585, ChEMBL:CHEMBL1475, ChEBI:28329, ZINC:ZINC000000002226, FDASRS:Y6UY8OV51T, SureChEMBL:SCHEMBL1252, MolPort-001-740-054

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Chemical structure information

SMILES:
Cc1cc2c(o1)c(C)c1c(c2)c(C)cc(=O)o1

InChI:
InChI=1S/C14H12O3/c1-7-4-12(15)17-14-9(3)13-10(6-11(7)14)5-8(2)16-13/h4-6H,1-3H3

InChIKey:
FMHHVULEAZTJMA-UHFFFAOYSA-N

DeepSMILES:
Ccccco5)cC)ccc6)cC)cc=O)o6

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: 0.28

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Chemical structure download