SCS-C000493
dimethyl incisterol A3
Pathway: Terpenoids
Superclass: Steroids
Class: Ergostane steroids
Glycoside
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
Talaromyces sp.
(soft coral-derived fungus)
Kingdom
Fungi
Phylum
Ascomycota
Class
Eurotiomycetes
Order
Eurotiales
Family
Trichocomaceae
Genus
Talaromyces
Species
NA
South China Sea
DOI:
10.1080/14786419.2020.1836632
· Natural Product Research
Drug-likeness (Lipinski Ro5)
Molecular Weight
332.5 Da
Threshold ≤ 500
ALogP
4.47
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
3
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C21H32O3
Molecular Weight:
332.4840 Da
SMILES:
CC(C)[C@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=CC(=O)O[C@@]3(O)CC[C@]12C
InChIKey:
UINDYEKBRZRPSX-KCGDGBRXSA-N
InChI:
InChI=1S/C21H32O3/c1-13(2)14(3)6-7-15(4)16-8-9-17-18-12-19(22)24-21(18,23)11-10-20(16,17)5/h6-7,12-17,23H,8-11H2,1-5H3/b7-6+/t14-,15-,16-,17+,20-,21+/m1/s1
Calculated Properties
ALogP:
4.469 lipophilicity
TPSA:
46.53 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
3
Rotatable Bonds:
4
Ring Count:
3
(0 aromatic)
Chiral Centers:
6
Fsp³:
0.7619 fraction sp³ carbon
Database Information
Compound ID:
SCS-C000493
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Steroids
NPClassifier Class:
Ergostane steroids
Glycoside:
Yes
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 |
|---|---|---|---|---|
| Antifouling | LC50 | Bugula neritina larva | 3.13 μg/mL | 10.1080/14786419.2020.1836632 Natural Product Research |