SCS-C000031
gorgostane-1α,3β,5α,6β,11α-pentaol
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
476.7 Da
Threshold ≤ 500
ALogP
5.02
Threshold ≤ 5
H-Bond Donors
4
Threshold ≤ 5
H-Bond Acceptors
4
Threshold ≤ 10
1 violation (ALogP) — borderline drug-like
Chemical Properties
Molecular Formula:
C30H52O4
Molecular Weight:
476.7420 Da
SMILES:
CC(C1C[C@]1(C)[C@H](C)C(C)C)[C@H]1CC[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]3CC[C@]12C
InChIKey:
DUTCLUPBHBFYLZ-ZPHFQJEPSA-N
InChI:
InChI=1S/C30H52O4/c1-16(2)18(4)28(6)15-24(28)17(3)21-8-9-22-20-13-26(33)30(34)14-19(31)12-25(32)29(30,7)23(20)10-11-27(21,22)5/h16-26,31-34H,8-15H2,1-7H3/t17?,18-,19+,20+,21-,22+,23+,24?,25+,26-,27-,28-,29+,30+/m1/s1
Calculated Properties
ALogP:
5.017 lipophilicity
TPSA:
80.92 Ų polar surface area
H-Bond Donors:
4
H-Bond Acceptors:
4
Rotatable Bonds:
4
Ring Count:
5
(0 aromatic)
Chiral Centers:
14
Fsp³:
1.0000 fraction sp³ carbon
Database Information
Compound ID:
SCS-C000031
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 | E.coli | 5.0 mm | 10.3390/md1103077 Marine Drugs |
| Antibacterial | — | B.megaterium | 4.0 mm | 10.3390/md1103077 Marine Drugs |
| Antifungal | — | M.violaceum | 8.5 mm | 10.3390/md1103077 Marine Drugs |
| Antifungal | — | S.tritici | 7.0 mm | 10.3390/md1103077 Marine Drugs |
| Antifungal | — | B.cinerea | 0.0 mm | 10.3390/md1103077 Marine Drugs |