SCS-C001782
11α-acetoxy-cholest-24-en-3β,5α,6β-triol
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
Sarcophyton sp.
(soft coral)
Kingdom
Metazoa
Phylum
Cnidaria
Class
Anthozoa
Order
Malacalcyonacea
Family
Alcyoniidae
Genus
Sarcophyton
Species
NA
Weizhou Island
· -12m
DOI:
10.3390/md11124788
· Marine Drugs
Drug-likeness (Lipinski Ro5)
Molecular Weight
518.7 Da
Threshold ≤ 500
ALogP
4.38
Threshold ≤ 5
H-Bond Donors
4
Threshold ≤ 5
H-Bond Acceptors
6
Threshold ≤ 10
1 violation (MW) — borderline drug-like
Chemical Properties
Molecular Formula:
C31H50O6
Molecular Weight:
518.7350 Da
SMILES:
CC(=O)O[C@H]1C[C@@]2(C)[C@@H]([C@@H]3CC[C@@H](CCC=C(C)C)[C@@]4(C)[C@@H]2CC[C@@H]34)[C@H](O)C[C@]2(O)[C@H](O)C[C@H](O)C[C@H]12
InChIKey:
UWNGWZUXBSTLNY-CSMZLWGASA-N
InChI:
InChI=1S/C31H50O6/c1-17(2)7-6-8-19-9-10-21-22-11-12-26(30(19,22)5)29(4)16-25(37-18(3)32)23-13-20(33)14-27(35)31(23,36)15-24(34)28(21)29/h7,19-28,33-36H,6,8-16H2,1-5H3/t19-,20-,21-,22+,23-,24-,25+,26-,27-,28+,29-,30-,31-/m1/s1
Calculated Properties
ALogP:
4.377 lipophilicity
TPSA:
107.22 Ų polar surface area
H-Bond Donors:
4
H-Bond Acceptors:
6
Rotatable Bonds:
4
Ring Count:
5
(0 aromatic)
Chiral Centers:
13
Fsp³:
0.9032 fraction sp³ carbon
Database Information
Compound ID:
SCS-C001782
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
Activity values are displayed only when a quantitative or clearly reported result is available.
Tested organisms, cell lines and molecular targets are shown under Target / model.
| Activity | Assay | Target / model | Result | Reference |
|---|---|---|---|---|
| Antitumor | IC50 | K562 | 9.1 μM | 10.3390/md11124788 Marine Drugs |
| Antitumor | IC50 | HL-60 | 14.3 μM | 10.3390/md11124788 Marine Drugs |