Summary

IMPPAT Phytochemical identifier: IMPHY008852

Phytochemical name: Sisalagenone

Synonymous chemical names:
sisalagenone

Chemical structure information

SMILES:
CC1CCC2(OC1)OC1C(C2C)C2(C(C1)C1CCC3C(C1CC2=O)(C)CCC(=O)C3)C

InChI:
InChI=1S/C27H40O4/c1-15-7-10-27(30-14-15)16(2)24-22(31-27)12-21-19-6-5-17-11-18(28)8-9-25(17,3)20(19)13-23(29)26(21,24)4/h15-17,19-22,24H,5-14H2,1-4H3

InChIKey:
GQJDMLOYAFRRDZ-UHFFFAOYSA-N

DeepSMILES:
CCCCCOC6))OCCC5C))CCC5)CCCCCC6CC%10=O))))C)CCC=O)C6))))))))))C

Functional groups:
CC(C)=O, COC(C)(C)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCC2C(CCC3C2CC(=O)C2C4CC5(CCCCO5)OC4CC32)C1

Scaffold Graph/Node level:
OC1CCC2C(CCC3C2CC(O)C2C4CC5(CCCCO5)OC4CC32)C1

Scaffold Graph level:
CC1CCC2C(CCC3C2CC(C)C2C4CC5(CCCCC5)CC4CC32)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: Steroids

NP Classifier Class: Spirostane steroids

NP-Likeness score: 3.079

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Chemical structure download