Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID002842

Phytochemical name: Pimpinellin

Synonymous chemical names:
Pimpinellin, pimpinellin

External chemical identifiers:
CID:CID_4825, ChEMBL:CHEMBL1491809, ChEBI:CHEBI:8213, ZINC:ZINC000000898309, FDASRS:D419UK1B4L, SureChEMBL:SCHEMBL2255899, MolPort-000-881-658

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Chemical structure information

SMILES:
COc1c(OC)c2occc2c2c1ccc(=O)o2

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

InChIKey:
BQPRWZCEKZLBHL-UHFFFAOYSA-N

DeepSMILES:
COccOC))coccc5cc9ccc=O)o6

Functional groups:
cOC, coc, c=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1ccc2ccc3occc3c2o1

Scaffold Graph/Node level:
OC1CCC2CCC3OCCC3C2O1

Scaffold Graph level:
CC1CCC2CCC3CCCC3C2C1

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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: 1.356

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Chemical structure download