SCS-C002341
stigmast-3β-hydroxy-5,23,25-triene
Pathway: Terpenoids
Superclass: Steroids
Class: Cholestane steroids | Ergostane steroids
Chemical Structure
Loading 3D structure...
3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.
Source Information
Sargassum sp.
(NA)
Original source name: Sargassum vachellianum, Ulva lactuca, Sargassum polycystcum, Caulerpa sertularioides, Hypnea charoides, Laurencia majuscule lucas, Hydroclathrus clathratus
Kingdom
NA
Phylum
Ochrophyta
Class
Phaeophyceae
Order
Fucales
Family
Sargassaceae
Genus
Sargassum
Species
NA
Xisha Islands
The Journal of Organic Chemistry, 2005.
Drug-likeness (Lipinski Ro5)
Molecular Weight
410.7 Da
Threshold ≤ 500
ALogP
7.87
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
1
Threshold ≤ 10
1 violation (ALogP) — borderline drug-like
Chemical Properties
Molecular Formula:
C29H46O
Molecular Weight:
410.6860 Da
SMILES:
C=C(C)/C(=C/CC(C)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C)CC
InChIKey:
ULEZZOGMFRVKIH-ZVBGSRNCSA-N
InChI:
InChI=1S/C29H46O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h9-10,20,23-27,30H,2,7-8,11-18H2,1,3-6H3/b21-9+
Calculated Properties
ALogP:
7.865 lipophilicity
TPSA:
20.23 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
1
Rotatable Bonds:
5
Ring Count:
4
(0 aromatic)
Chiral Centers:
8
Fsp³:
0.7931 fraction sp³ carbon
Database Information
Compound ID:
SCS-C002341
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Steroids
NPClassifier Class:
Cholestane steroids
Ergostane steroids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.