Summary

IMPPAT Phytochemical identifier: IMPHY014060

Phytochemical name: Xanthotoxol geranyl ether

Synonymous chemical names:
8-geranyloxy-psoralen, 8-geranyloxypsoralen, 8-gernyloxypsoralen, psoralen, 8-geranyloxy

External chemical identifiers:
CID:5317564, ChEMBL:CHEMBL1412710, ChEBI:174547, ZINC:ZINC000002529828, SureChEMBL:SCHEMBL4538668, MolPort-004-956-052

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Chemical structure information

SMILES:
C/C(=CCOc1c2occc2cc2c1oc(=O)cc2)/CCC=C(C)C

InChI:
InChI=1S/C21H22O4/c1-14(2)5-4-6-15(3)9-11-24-21-19-17(10-12-23-19)13-16-7-8-18(22)25-20(16)21/h5,7-10,12-13H,4,6,11H2,1-3H3/b15-9+

InChIKey:
SOVNCTNQAWWYAQ-OQLLNIDSSA-N

DeepSMILES:
C/C=CCOccoccc5ccc9oc=O)cc6))))))))))))))))/CCC=CC)C

Functional groups:
C/C=C(/C)C, CC=C(C)C, c=O, cOC, 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: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Terpene lactones

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Coumarins

NP Classifier Class: Furocoumarins, Simple coumarins

NP-Likeness score: 1.866

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Chemical structure download