SCS-C000494
17R-17-methylincisterol
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
346.5 Da
Threshold ≤ 500
ALogP
5.12
Threshold ≤ 5
H-Bond Donors
0
Threshold ≤ 5
H-Bond Acceptors
3
Threshold ≤ 10
1 violation (ALogP) — borderline drug-like
Chemical Properties
Molecular Formula:
C22H34O3
Molecular Weight:
346.5110 Da
SMILES:
CO[C@]12CC[C@]3(C)[C@@H]([C@H](C)/C=C/[C@@H](C)C(C)C)CC[C@H]3C1=CC(=O)O2
InChIKey:
FCFUSYHGZLEMJM-KBDLDJDESA-N
InChI:
InChI=1S/C22H34O3/c1-14(2)15(3)7-8-16(4)17-9-10-18-19-13-20(23)25-22(19,24-6)12-11-21(17,18)5/h7-8,13-18H,9-12H2,1-6H3/b8-7+/t15-,16-,17-,18+,21-,22+/m1/s1
Calculated Properties
ALogP:
5.123 lipophilicity
TPSA:
35.53 Ų polar surface area
H-Bond Donors:
0
H-Bond Acceptors:
3
Rotatable Bonds:
5
Ring Count:
3
(0 aromatic)
Chiral Centers:
6
Fsp³:
0.7727 fraction sp³ carbon
Database Information
Compound ID:
SCS-C000494
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 | 4.15 μg/mL | 10.1080/14786419.2020.1836632 Natural Product Research |