Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID001243

Phytochemical name: Methoxsalen

Synonymous chemical names:
8-methoxypsoralen, methoxsalen, Xanthotoxin, 8-methoxy-psoralen, xanthotoxins, ammoidin, xanthotoxin, 8-methoxy psoralen

External chemical identifiers:
CID:CID_4114, ChEMBL:CHEMBL416, ChEBI:CHEBI:18358, ZINC:ZINC000002548959, FDASRS:U4VJ29L7BQ, SureChEMBL:SCHEMBL19168, MolPort-000-696-480

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Chemical structure information

SMILES:
COc1c2oc(=O)ccc2cc2c1occ2

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

InChIKey:
QXKHYNVANLEOEG-UHFFFAOYSA-N

DeepSMILES:
COccoc=O)ccc6ccc%10occ5

Functional groups:
cOC, coc, c=O

Link to spectral information:
MSBNK-Washington_State_Univ-BML80647, MSBNK-Washington_State_Univ-BML80645, MSBNK-Washington_State_Univ-BML00970, MSBNK-Washington_State_Univ-BML00961, MSBNK-LCSB-LU102106, MSBNK-LCSB-LU102105, MSBNK-Washington_State_Univ-BML00979, MSBNK-LCSB-LU102103, MSBNK-LCSB-LU102102, MSBNK-LCSB-LU102101, MSBNK-IPB_Halle-PB006164, MSBNK-LCSB-LU102104, MSBNK-IPB_Halle-PB006163, MSBNK-IPB_Halle-PB006122

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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: 1.258

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Chemical structure download