Summary

IMPPAT Phytochemical identifier: IMPHY013524

Phytochemical name: 9-(trideuterio(113C)methoxy)furo[3,2-g]chromen-7-one

Synonymous chemical names:
8-meo-psoralen

External chemical identifiers:
CID:71750058

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Chemical structure information

SMILES:
O=c1ccc2c(o1)c(O[13C]([2H])([2H])[2H])c1c(c2)cco1

InChI:
InChI=1S/C12H8O4/c1-14-12-10-8(4-5-15-10)6-7-2-3-9(13)16-11(7)12/h2-6H,1H3/i1+1D3

InChIKey:
QXKHYNVANLEOEG-KQORAOOSSA-N

DeepSMILES:
O=ccccco6)cO[13C][2H])[2H])[2H])))ccc6)cco5

Functional groups:
c=O, cO[13C], 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: 0.856

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Chemical structure download