Summary

IMPPAT Phytochemical identifier: IMPHY002711

Phytochemical name: Pabularinone

Synonymous chemical names:
isoheraclenin, isooxyimperatorin, pabularinone

External chemical identifiers:
CID:14521099, ChEMBL:CHEMBL1725773, FDASRS:A6C71BMQ2P

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Chemical structure information

SMILES:
O=c1ccc2c(o1)c(OCC(=O)C(C)C)c1c(c2)cco1

InChI:
InChI=1S/C16H14O5/c1-9(2)12(17)8-20-16-14-11(5-6-19-14)7-10-3-4-13(18)21-15(10)16/h3-7,9H,8H2,1-2H3

InChIKey:
SVPDNNKLQWHTPC-UHFFFAOYSA-N

DeepSMILES:
O=ccccco6)cOCC=O)CC)C)))))ccc6)cco5

Functional groups:
CC(C)=O, 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, Simple coumarins

NP-Likeness score: 1.005

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Chemical structure download