Summary

IMPPAT Phytochemical identifier: IMPHY007329

Phytochemical name: Phellopterin

Synonymous chemical names:
phellopterin, phellopterin(5-methoxy-8-γ,γ-dimethylallyloxy psoralen)

External chemical identifiers:
CID:98608, ChEMBL:CHEMBL452751, ChEBI:80887, ZINC:ZINC000001559986, SureChEMBL:SCHEMBL2468854, MolPort-009-015-193

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Chemical structure information

SMILES:
COc1c2ccoc2c(c2c1ccc(=O)o2)OCC=C(C)C

InChI:
InChI=1S/C17H16O5/c1-10(2)6-8-21-17-15-12(7-9-20-15)14(19-3)11-4-5-13(18)22-16(11)17/h4-7,9H,8H2,1-3H3

InChIKey:
BMLZFLQMBMYVHG-UHFFFAOYSA-N

DeepSMILES:
COccccoc5ccc9ccc=O)o6))))))OCC=CC)C

Functional groups:
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: 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

NP-Likeness score: 1.583

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Chemical structure download