SCS-C000028
(24S)-ergostane-3β,5α,6β,11α-tetraol
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
480.7 Da
Threshold ≤ 500
ALogP
4.13
Threshold ≤ 5
H-Bond Donors
5
Threshold ≤ 5
H-Bond Acceptors
5
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C29H52O5
Molecular Weight:
480.7300 Da
SMILES:
CC(CC[C@H](C)C(C)C)[C@H]1C[C@H](O)[C@@H]2[C@]1(C)C[C@@H](O)[C@H]1[C@@]2(C)C[C@@H](O)[C@@]2(O)C[C@@H](O)CC[C@]12C
InChIKey:
NZLCVKJBWIFGDW-VUASQJQASA-N
InChI:
InChI=1S/C29H52O5/c1-16(2)17(3)8-9-18(4)20-12-21(31)24-26(20,5)14-22(32)25-27(24,6)15-23(33)29(34)13-19(30)10-11-28(25,29)7/h16-25,30-34H,8-15H2,1-7H3/t17-,18?,19-,20+,21-,22+,23+,24+,25-,26+,27-,28+,29-/m0/s1
Calculated Properties
ALogP:
4.132 lipophilicity
TPSA:
101.15 Ų polar surface area
H-Bond Donors:
5
H-Bond Acceptors:
5
Rotatable Bonds:
5
Ring Count:
4
(0 aromatic)
Chiral Centers:
13
Fsp³:
1.0000 fraction sp³ carbon
Database Information
Compound ID:
SCS-C000028
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 | E.coli | 6.0 mm | 10.3390/md1103077 Marine Drugs |
| Antibacterial | — | B.megaterium | 8.5 mm | 10.3390/md1103077 Marine Drugs |
| Antifungal | — | M.violaceum | 8.5 mm | 10.3390/md1103077 Marine Drugs |
| Antifungal | — | S.tritici | 4.5 mm | 10.3390/md1103077 Marine Drugs |
| Antifungal | — | B.cinerea | 0.0 mm | 10.3390/md1103077 Marine Drugs |