SCS-C001784
11α-acetoxy-ergost-3β,5α,6β-triol
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
· -12m
DOI:
10.3390/md11124788
· Marine Drugs
Drug-likeness (Lipinski Ro5)
Molecular Weight
562.8 Da
Threshold ≤ 500
ALogP
5.34
Threshold ≤ 5
H-Bond Donors
4
Threshold ≤ 5
H-Bond Acceptors
6
Threshold ≤ 10
2 violations (MW, ALogP) — not drug-like by Ro5
Chemical Properties
Molecular Formula:
C34H58O6
Molecular Weight:
562.8320 Da
SMILES:
CC(=O)O[C@H]1C[C@@]2(C)[C@@H]([C@@H]3CC[C@@H]([C@H](C)CC[C@@H](C)C(C)C)[C@@]4(C)[C@@H]2CC[C@@H]34)[C@H](O)C[C@]2(O)[C@H](O)C[C@H](O)C[C@H]12
InChIKey:
LANIJDBYSJCWNE-BONXNMTHSA-N
InChI:
InChI=1S/C34H58O6/c1-18(2)19(3)8-9-20(4)24-11-10-23-25-12-13-29(33(24,25)7)32(6)17-28(40-21(5)35)26-14-22(36)15-30(38)34(26,39)16-27(37)31(23)32/h18-20,22-31,36-39H,8-17H2,1-7H3/t19-,20-,22-,23-,24+,25+,26-,27-,28+,29-,30-,31+,32-,33-,34-/m1/s1
Calculated Properties
ALogP:
5.339 lipophilicity
TPSA:
107.22 Ų polar surface area
H-Bond Donors:
4
H-Bond Acceptors:
6
Rotatable Bonds:
6
Ring Count:
5
(0 aromatic)
Chiral Centers:
15
Fsp³:
0.9706 fraction sp³ carbon
Database Information
Compound ID:
SCS-C001784
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 |
|---|---|---|---|---|
| Antitumor | IC50 | K562 | 10.3 μM | 10.3390/md11124788 Marine Drugs |
| Antitumor | IC50 | HL-60 | 12.8 μM | 10.3390/md11124788 Marine Drugs |