Molecular Identity
Smilagenin
(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-ol
PubChem CID: 91439
(25R)-5beta-spirostan-3beta-ol is an oxaspiro compound that is(5beta,25R)-spirostan substituted by a beta-hydroxy group at position 3. It has a role as a metabolite and an antineoplastic agent. It is a sapogenin, a 3beta-hydroxy steroid, an oxaspiro compound and an organic heterohexacyclic compound. It derives from a hydride of a (25R)-5beta-spirostan.
2D Structure
Properties
C27H44O3
Molecular Formula
416.60
Molecular Weight
g/mol
416.3290
Exact Mass
Da
6.5
XLogP
Above Lipinski threshold
38.7
TPSA
Good oral absorption (< 140 A²)
1
H-Bond Donors
3
H-Bond Acceptors
694
Complexity
SMILES
Canonical SMILES
SMILES: Synonyms(20)
Smilagenin126-18-1Isosarsapogenin(25R)-5beta-Spirostan-3beta-olIsosarsasapogeninEsmilageninCogane(25R)-Spirostan-3beta-olGQE3Q7YMVZNSC-93747CHEBI:28933DTXSID301026551(3beta,5beta,25R)-spirostan-3-ol(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-olesmilagenina
Data from PubChem (NCBI)
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