Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID001249

Phytochemical name: Isopimpinellin

Synonymous chemical names:
isopimpinellin (5,8-dimethoxy psoralen), isopimpinellin, Isopimpinellin

External chemical identifiers:
CID:CID_68079, ChEMBL:CHEMBL140796, ChEBI:CHEBI:28853, ZINC:ZINC000000314951, FDASRS:20GCF755G6, SureChEMBL:SCHEMBL498907, MolPort-000-882-064

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Chemical structure information

SMILES:
COc1c2ccc(=O)oc2c(c2c1cco2)OC

InChI:
InChI=1S/C13H10O5/c1-15-10-7-3-4-9(14)18-12(7)13(16-2)11-8(10)5-6-17-11/h3-6H,1-2H3

InChIKey:
DFMAXQKDIGCMTL-UHFFFAOYSA-N

DeepSMILES:
COccccc=O)oc6ccc%10cco5)))))OC

Functional groups:
cOC, 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

NP-Likeness score: 1.248

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Chemical structure download