SCS-C000024
11α-acetoxy-gorgostane-3β,5α,6β,12α-tetraol
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
· 20 m
DOI:
10.3390/md1103077
· Marine Drugs
Drug-likeness (Lipinski Ro5)
Molecular Weight
534.8 Da
Threshold ≤ 500
ALogP
4.56
Threshold ≤ 5
H-Bond Donors
4
Threshold ≤ 5
H-Bond Acceptors
6
Threshold ≤ 10
1 violation (MW) — borderline drug-like
Chemical Properties
Molecular Formula:
C32H54O6
Molecular Weight:
534.7772 Da
SMILES:
CC(=O)O[C@H]1[C@H]2[C@@H](C[C@@H](O)[C@@]3(O)C[C@@H](O)CC[C@]23C)[C@@H]2CC[C@H](C(C)C3C[C@]3(C)[C@H](C)C(C)C)[C@@]2(C)[C@H]1O
InChIKey:
QAFGABYJZOFZLH-TZLAZIHISA-N
InChI:
InChI=1S/C32H54O6/c1-16(2)18(4)29(6)15-24(29)17(3)22-9-10-23-21-13-25(35)32(37)14-20(34)11-12-30(32,7)26(21)27(38-19(5)33)28(36)31(22,23)8/h16-18,20-28,34-37H,9-15H2,1-8H3/t17?,18-,20+,21+,22-,23+,24?,25-,26-,27+,28+,29-,30-,31-,32+/m1/s1
Calculated Properties
ALogP:
4.559 lipophilicity
TPSA:
107.22 Ų polar surface area
H-Bond Donors:
4
H-Bond Acceptors:
6
Rotatable Bonds:
5
Ring Count:
5
(0 aromatic)
Chiral Centers:
15
Fsp³:
0.9688 fraction sp³ carbon
Database Information
Compound ID:
SCS-C000024
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 |
|---|---|---|---|---|
| Antibacterial | inhibition_zone | Escherichia coli | 9.5 mm | 10.3390/md1103077 Marine Drugs |
| Antibacterial | — | Bacillus megaterium | 10.0 mm | 10.3390/md1103077 Marine Drugs |
| Antifungal | — | Microbotryum violaceum | 8.5 mm | 10.3390/md1103077 Marine Drugs |
| Antifungal | — | Septoria tritici | 10.0 mm | 10.3390/md1103077 Marine Drugs |
| Antifungal | — | Botrytis cinerea | 8.0 mm | 10.3390/md1103077 Marine Drugs |