1. Home
  2. Compounds
  3. 24S-ergostane-6-acetate-3β,5α,6β,25-tetraol

SCS-C001006

24S-ergostane-6-acetate-3β,5α,6β,25-tetraol

Pathway: Terpenoids Superclass: Steroids Class: Cholestane steroids | Ergostane steroids
Back to List

Chemical Structure

Structure of 24S-ergostane-6-acetate-3β,5α,6β,25-tetraol
Loading 3D structure...
3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.
Download: SDF SMILES

Source Information

Sinularia sp. (soft coral)
Kingdom Metazoa Phylum Cnidaria Class Anthozoa Order Malacalcyonacea Family Sinulariidae Genus Sinularia Species NA
Weizhou Island
DOI: 10.3390/md10071422  · Marine Drugs
Sinularia sp. (soft coral)
Kingdom Metazoa Phylum Cnidaria Class Anthozoa Order Malacalcyonacea Family Sinulariidae Genus Sinularia Species NA
South China Sea
DOI: 10.1002/cbdv.202503474  · Chemistry & Biodiversity

Drug-likeness (Lipinski Ro5)

Molecular Weight
492.7 Da
Threshold ≤ 500
ALogP
5.49
Threshold ≤ 5
H-Bond Donors
3
Threshold ≤ 5
H-Bond Acceptors
5
Threshold ≤ 10
1 violation (ALogP) — borderline drug-like

Chemical Properties

Molecular Formula:
C30H52O5
Molecular Weight:
492.7410 Da
SMILES:
CC(=O)O[C@@H]1C[C@H]2[C@@H]3CC[C@H]([C@H](C)CC[C@H](C)C(C)(C)O)[C@@]3(C)CC[C@@H]2[C@@]2(C)CC[C@H](O)C[C@]12O
InChIKey:
HRDYQGMSQPIBPF-GCYJJEFRSA-N
InChI:
InChI=1S/C30H52O5/c1-18(8-9-19(2)27(4,5)33)23-10-11-24-22-16-26(35-20(3)31)30(34)17-21(32)12-15-29(30,7)25(22)13-14-28(23,24)6/h18-19,21-26,32-34H,8-17H2,1-7H3/t18-,19+,21+,22+,23-,24+,25+,26-,28-,29-,30+/m1/s1
Calculated Properties
ALogP:
5.486 lipophilicity
TPSA:
86.99 Ų polar surface area
H-Bond Donors:
3
H-Bond Acceptors:
5
Rotatable Bonds:
6
Ring Count:
4 (0 aromatic)
Chiral Centers:
11
Fsp³:
0.9667 fraction sp³ carbon

Database Information

Compound ID:
SCS-C001006
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Steroids
NPClassifier Class:
Cholestane steroids Ergostane steroids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
PubChem ChemSpider ChEMBL
Natural product databases
COCONUT NP Atlas

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 inhibition MV-4-11; MDA-MB-231 Compound 8 also demonstrated measurable cytotoxic effects in these three cell lines. 10.1002/cbdv.202503474 Chemistry & Biodiversity
Back to Compounds
Structure enlarged