SCS-C007213
(22E,24R)-3β,5α,9α-trihydroxyergosta-7,22-diene-6-one
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
Microascus sp.
(NA)
Kingdom
Fungi
Phylum
Ascomycota
Class
Sordariomycetes
Order
Microascales
Family
Microascaceae
Genus
Microascus
Species
Microascus sp.
South China Sea
DOI:
10.1016/j.fitote.2025.106537
· Fitoterapia
Drug-likeness (Lipinski Ro5)
Molecular Weight
442.6 Da
Threshold ≤ 500
ALogP
4.88
Threshold ≤ 5
H-Bond Donors
3
Threshold ≤ 5
H-Bond Acceptors
4
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C28H42O4
Molecular Weight:
442.6400 Da
SMILES:
CC(/C=C/[C@H](C)C(C)C)=C1/CCC2C3=CC(=O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@@]3(O)CC[C@]12C
InChIKey:
MUIRGLDGQHZDPB-OWVDNOASSA-N
InChI:
InChI=1S/C28H42O4/c1-17(2)18(3)7-8-19(4)21-9-10-22-23-15-24(30)28(32)16-20(29)11-12-26(28,6)27(23,31)14-13-25(21,22)5/h7-8,15,17-18,20,22,29,31-32H,9-14,16H2,1-6H3/b8-7+,21-19+/t18-,20-,22?,25+,26+,27+,28-/m0/s1
Calculated Properties
ALogP:
4.884 lipophilicity
TPSA:
77.76 Ų polar surface area
H-Bond Donors:
3
H-Bond Acceptors:
4
Rotatable Bonds:
3
Ring Count:
4
(0 aromatic)
Chiral Centers:
7
Fsp³:
0.7500 fraction sp³ carbon
Database Information
Compound ID:
SCS-C007213
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 |
|---|---|---|---|---|
| Anti-inflammatory | inhibition | nitric oxide production | Compounds 1–6 were tested for NO inhibition; NO concentration for 5 was 12.53±0.27 μM at 10 μM. | 10.1016/j.fitote.2025.106537 Fitoterapia |