Summary

IMPPAT Phytochemical identifier: IMPHY007776

Phytochemical name: Spirostane-3,6-dione

Synonymous chemical names:
25r-5α-spirostane-3,6-dione (chlorogenone), chlorogenone

External chemical identifiers:
CID:13889197, ChEBI:175478

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Chemical structure information

SMILES:
CC1CCC2(OC1)OC1C(C2C)C2(C(C1)C1CC(=O)C3C(C1CC2)(C)CCC(=O)C3)C

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

InChIKey:
CGXQJOWMWZPOPV-UHFFFAOYSA-N

DeepSMILES:
CCCCCOC6))OCCC5C))CCC5)CCC=O)CCC6CC%10)))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(C1)C(=O)CC1C2CCC2C3CC4(CCCCO4)OC3CC21

Scaffold Graph/Node level:
OC1CCC2C(C1)C(O)CC1C2CCC2C3CC4(CCCCO4)OC3CC21

Scaffold Graph level:
CC1CCC2C(C1)C(C)CC1C2CCC2C3CC4(CCCCC4)CC3CC21

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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: 3.118

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Chemical structure download