Structure Database (LMSD)
Common Name
Yuccagenone
Systematic Name
(5α,25R)-Spirostan-3-one
Synonyms
- Tigogenone
- 3-Dehydrotigogenin
LM ID
LMST01080116
Formula
Exact Mass
Calculate m/z
414.313395
Sum Composition
Status
Active
3D model of Yuccagenone
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
CIBAPVLFORANSS-AIEOQHCFSA-N
InChi (Click to copy)
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-/m1/s1
SMILES (Click to copy)
C1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@H]5[C@@H]([C@]6(O[C@H]5C[C@@]4([H])[C@]3([H])CC[C@@]2([H])CC(=O)C1)CC[C@@]([H])(C)CO6)C
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Yucca gloriosa
(#1087055)
Magnoliopsida
(#3398)
Steroidal constituents from Solanum nigrum.,
Fitoterapia, 2023
Fitoterapia, 2023
Pubmed ID:
37421992
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
30
Rings
6
Aromatic Rings
Rotatable Bonds
Van der Waals Molecular Volume
425.23
Topological Polar Surface Area
39.67
Hydrogen Bond Donors
Hydrogen Bond Acceptors
3
logP
6.86
Molar Refractivity
118.24
Admin
Created at
3rd Aug 2023
Updated at
3rd Aug 2023