SCS-C005359
(23E)-3β-hydroxystigmasta-5,23-dien-28-one
Pathway: Terpenoids
Superclass: Steroids
Class: Cholestane 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
Caulerpa racemosa
(NA)
Kingdom
Viridiplantae
Phylum
Chlorophyta
Class
Ulvophyceae
Order
Bryopsidales
Family
Caulerpaceae
Genus
Caulerpa
Species
Caulerpa racemosa
Zhanjiang
DOI:
10.1016/j.bmc.2014.11.031
· Bioorganic & Medicinal Chemistry
Drug-likeness (Lipinski Ro5)
Molecular Weight
426.7 Da
Threshold ≤ 500
ALogP
7.12
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
2
Threshold ≤ 10
1 violation (ALogP) — borderline drug-like
Chemical Properties
Molecular Formula:
C29H46O2
Molecular Weight:
426.6900 Da
SMILES:
CC(=O)/C(=C/C[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C
InChIKey:
FVDBETHWYUBTJW-FONZPGPPSA-N
InChI:
InChI=1S/C29H46O2/c1-18(2)23(20(4)30)9-7-19(3)25-11-12-26-24-10-8-21-17-22(31)13-15-28(21,5)27(24)14-16-29(25,26)6/h8-9,18-19,22,24-27,31H,7,10-17H2,1-6H3/b23-9+/t19-,22+,24+,25-,26+,27+,28+,29-/m1/s1
Calculated Properties
ALogP:
7.124 lipophilicity
TPSA:
37.30 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
2
Rotatable Bonds:
5
Ring Count:
4
(0 aromatic)
Chiral Centers:
8
Fsp³:
0.8276 fraction sp³ carbon
Database Information
Compound ID:
SCS-C005359
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Steroids
NPClassifier Class:
Cholestane steroids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.