Summary

IMPPAT Phytochemical identifier: IMPHY004267

Phytochemical name: Neotigogenone

Synonymous chemical names:
neotigogenone

Chemical structure information

SMILES:
C[C@H]1CCC2(OC1)OC1C(C2C)[C@@]2(C(C1)C1CCC3[C@](C1CC2)(C)CCC(=O)C3)C

InChI:
InChI=1S/C27H42O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-18,20-24H,5-15H2,1-4H3/t16-,17?,18?,20?,21?,22?,23?,24?,25-,26-,27?/m0/s1

InChIKey:
CIBAPVLFORANSS-RUPSVPAWSA-N

DeepSMILES:
C[C@H]CCCOC6))OCCC5C))[C@@]CC5)CCCC[C@]C6CC%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(CCC3C2CCC2C4CC5(CCCCO5)OC4CC23)C1

Scaffold Graph/Node level:
OC1CCC2C(CCC3C2CCC2C4CC5(CCCCO5)OC4CC23)C1

Scaffold Graph level:
CC1CCC2C(CCC3C2CCC2C4CC5(CCCCC5)CC4CC23)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: 3.055

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Chemical structure download