SCS-C007210
microascusteroid B
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
458.6 Da
Threshold ≤ 500
ALogP
5.21
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
5
Threshold ≤ 10
1 violation (ALogP) — borderline drug-like
Chemical Properties
Molecular Formula:
C28H42O5
Molecular Weight:
458.6390 Da
SMILES:
CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2C=C(C(=O)O[C@]3(C)CC[C@H](O)CC3=O)C(=O)CC[C@@]21C
InChIKey:
OTDZMWMMENRRLP-JGYJVZASSA-N
InChI:
InChI=1S/C28H42O5/c1-17(2)18(3)7-8-19(4)23-10-9-20-15-22(24(30)12-13-27(20,23)5)26(32)33-28(6)14-11-21(29)16-25(28)31/h7-8,15,17-21,23,29H,9-14,16H2,1-6H3/b8-7+/t18-,19+,20-,21-,23+,27-,28+/m0/s1
Calculated Properties
ALogP:
5.208 lipophilicity
TPSA:
80.67 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
5
Rotatable Bonds:
6
Ring Count:
3
(0 aromatic)
Chiral Centers:
7
Fsp³:
0.7500 fraction sp³ carbon
Database Information
Compound ID:
SCS-C007210
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 | 1–3 had medium inhibitory activity against LPS-induced NO production; NO concentration for 2 was 9.7±1.58 μM at 10 μM. | 10.1016/j.fitote.2025.106537 Fitoterapia |
| Enzyme inhibition | IC50 | PTP1B | 61.2 μM | 10.1016/j.fitote.2025.106537 Fitoterapia |
| Antitumor | IC50 | human cancer cell lines | — Structured numeric value is not available in this record; see the primary reference. | 10.1016/j.fitote.2025.106537 Fitoterapia |