Summary

IMPPAT Phytochemical identifier: IMPHY009405

Phytochemical name: Ponnalide

Synonymous chemical names:
ponnalide

External chemical identifiers:
CID:12314461

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Chemical structure information

SMILES:
CCC(C(=O)c1c(O)c2C=CC(Oc2c2c1oc(=O)cc2c1ccccc1)(C)C)C

InChI:
InChI=1S/C25H24O5/c1-5-14(2)21(27)20-22(28)16-11-12-25(3,4)30-23(16)19-17(13-18(26)29-24(19)20)15-9-7-6-8-10-15/h6-14,28H,5H2,1-4H3

InChIKey:
MIXHWJJKSJFGCZ-UHFFFAOYSA-N

DeepSMILES:
CCCC=O)ccO)cC=CCOc6cc%10oc=O)cc6cccccc6))))))))))))))C)C))))))))C

Functional groups:
c=O, cC(C)=O, cC=CC, cO, cOC, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1cc(-c2ccccc2)c2c3c(ccc2o1)C=CCO3

Scaffold Graph/Node level:
OC1CC(C2CCCCC2)C2C(CCC3CCCOC32)O1

Scaffold Graph level:
CC1CC2CCC3CCCCC3C2C(C2CCCCC2)C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Neoflavonoids

ClassyFire Subclass: Prenylated neoflavonoids

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Coumarins

NP Classifier Class: Pyranocoumarins, Simple coumarins

NP-Likeness score: 2.031

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Chemical structure download