Summary

IMPPAT Phytochemical identifier: IMPHY013913

Phytochemical name: 7-(Acetyloxy)-21-hydroxy-6-methoxy-4,4,8-trimethyl-3-oxocarda-1,14,20(22)-trienolide

Synonymous chemical names:
isonimolide, nimolide, iso

External chemical identifiers:
CID:188754

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Chemical structure information

SMILES:
COC1C(OC(=O)C)C2(C)C3=CCC(C3(C)CCC2C2(C1C(C)(C)C(=O)C=C2)C)C1=CC(=O)OC1O

InChI:
InChI=1S/C29H38O7/c1-15(30)35-24-22(34-7)23-26(2,3)20(31)11-13-28(23,5)19-10-12-27(4)17(8-9-18(27)29(19,24)6)16-14-21(32)36-25(16)33/h9,11,13-14,17,19,22-25,33H,8,10,12H2,1-7H3

InChIKey:
PKOYNOJAZZXAPP-UHFFFAOYSA-N

DeepSMILES:
COCCOC=O)C)))CC)C=CCCC5C)CCC9CC%13CC)C)C=O)C=C6)))))C))))))C=CC=O)OC5O

Functional groups:
CC1=CC(=O)OC1O, CC=C(C)C, CC=CC(C)=O, COC, COC(C)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CC2C(CCC3C4=CCC(C5=CC(=O)OC5)C4CCC32)C1

Scaffold Graph/Node level:
OC1CCC2C(CCC3C2CCC2C(C4COC(O)C4)CCC23)C1

Scaffold Graph level:
CC1CCC2C(CCC3C2CCC2C(C4CCC(C)C4)CCC23)C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Triterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Apotirucallane triterpenoids, Limonoids

NP-Likeness score: 3.753

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Chemical structure download