SCS-C000021
(24S)-ergostane-1α,3β,5α,6β,11α-pentaol
Pathway: Terpenoids
Superclass: Steroids
Class: 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
482.7 Da
Threshold ≤ 500
ALogP
2.71
Threshold ≤ 5
H-Bond Donors
6
Threshold ≤ 5
H-Bond Acceptors
6
Threshold ≤ 10
1 violation (HBD) — borderline drug-like
Chemical Properties
Molecular Formula:
C28H50O6
Molecular Weight:
482.7020 Da
SMILES:
CC(CC[C@H](C)C(C)C)[C@H]1C[C@H](O)[C@H]2[C@@H]3C[C@@H](O)[C@@]4(O)C[C@@H](O)C[C@H](O)[C@]4(C)[C@H]3[C@H](O)C[C@@]21C
InChIKey:
ZNPBWSSELFKSKB-ZWZRVVFDSA-N
InChI:
InChI=1S/C28H50O6/c1-14(2)15(3)7-8-16(4)19-11-20(30)24-18-10-23(33)28(34)12-17(29)9-22(32)27(28,6)25(18)21(31)13-26(19,24)5/h14-25,29-34H,7-13H2,1-6H3/t15-,16?,17-,18-,19+,20-,21+,22-,23+,24+,25+,26+,27+,28-/m0/s1
Calculated Properties
ALogP:
2.713 lipophilicity
TPSA:
121.38 Ų polar surface area
H-Bond Donors:
6
H-Bond Acceptors:
6
Rotatable Bonds:
5
Ring Count:
4
(0 aromatic)
Chiral Centers:
14
Fsp³:
1.0000 fraction sp³ carbon
Database Information
Compound ID:
SCS-C000021
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Steroids
NPClassifier Class:
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 | Escherichia coli | 7.5 mm | 10.3390/md1103077 Marine Drugs |
| Antibacterial | — | Bacillus megaterium | 4.5 mm | 10.3390/md1103077 Marine Drugs |
| Antifungal | — | Microbotryum violaceum | 7.0 mm | 10.3390/md1103077 Marine Drugs |
| Antifungal | — | Septoria tritici | 10.5 mm | 10.3390/md1103077 Marine Drugs |
| Antifungal | — | Botrytis cinerea | 5.5 mm | 10.3390/md1103077 Marine Drugs |