SCS-C000022
(24S)-23,24-dimethylcholesta-22-en-3β,5α,6β,11α-tetraol
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
Sarcophyton sp.
(soft coral)
Kingdom
Metazoa
Phylum
Cnidaria
Class
Anthozoa
Order
Malacalcyonacea
Family
Alcyoniidae
Genus
Sarcophyton
Species
NA
Weizhou Island
· 20 m
DOI:
10.3390/md1103077
· Marine Drugs
Drug-likeness (Lipinski Ro5)
Molecular Weight
462.7 Da
Threshold ≤ 500
ALogP
4.94
Threshold ≤ 5
H-Bond Donors
4
Threshold ≤ 5
H-Bond Acceptors
4
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C29H50O4
Molecular Weight:
462.7136 Da
SMILES:
CC(=CC(C)C1CCC2C3C(O)C(O)C4(O)CC(O)CCC4(C)C3CCC12C)C(C)C(C)C
InChIKey:
YQPRTCJBDBDGAI-UHFFFAOYSA-N
InChI:
InChI=1S/C29H50O4/c1-16(2)19(5)17(3)14-18(4)21-8-9-22-24-23(11-12-27(21,22)6)28(7)13-10-20(30)15-29(28,33)26(32)25(24)31/h14,16,18-26,30-33H,8-13,15H2,1-7H3
Calculated Properties
ALogP:
4.937 lipophilicity
TPSA:
80.92 Ų polar surface area
H-Bond Donors:
4
H-Bond Acceptors:
4
Rotatable Bonds:
4
Ring Count:
4
(0 aromatic)
Chiral Centers:
12
Fsp³:
0.9310 fraction sp³ carbon
Database Information
Compound ID:
SCS-C000022
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
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 |
|---|---|---|---|---|
| Antibacterial | inhibition_zone | E.coli | 6.0 mm | 10.3390/md1103077 Marine Drugs |
| Antibacterial | — | B.megaterium | 7.0 mm | 10.3390/md1103077 Marine Drugs |
| Antifungal | — | M.violaceum | 7.5 mm | 10.3390/md1103077 Marine Drugs |
| Antifungal | — | S.tritici | 9.0 mm | 10.3390/md1103077 Marine Drugs |
| Antifungal | — | B.cinerea | 0.0 mm | 10.3390/md1103077 Marine Drugs |