SCS-C006009
Eurothiocin E
Pathway: Terpenoids
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 indigoticus FS688
(NA)
Kingdom
Fungi
Phylum
Ascomycota
Class
Eurotiomycetes
Order
Eurotiales
Family
Trichocomaceae
Genus
Talaromyces
Species
Talaromyces indigoticus
South China Sea
· 2372 m
· 118°19.692′ N, 20°38.982′ E
DOI:
10.3390/md20010033
· Marine Drugs
Drug-likeness (Lipinski Ro5)
Molecular Weight
252.3 Da
Threshold ≤ 500
ALogP
3.33
Threshold ≤ 5
H-Bond Donors
2
Threshold ≤ 5
H-Bond Acceptors
4
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C13H16O3S
Molecular Weight:
252.3350 Da
SMILES:
CSC(=O)c1c(C)cc(O)c(C=C(C)C)c1O
InChIKey:
RMNGKLWQNAEHHK-UHFFFAOYSA-N
InChI:
InChI=1S/C13H16O3S/c1-7(2)5-9-10(14)6-8(3)11(12(9)15)13(16)17-4/h5-6,14-15H,1-4H3
Calculated Properties
ALogP:
3.333 lipophilicity
TPSA:
57.53 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
4
Rotatable Bonds:
2
Ring Count:
1
(1 aromatic)
Chiral Centers:
0
Fsp³:
0.3077 fraction sp³ carbon
Database Information
Compound ID:
SCS-C006009
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
N/A
NPClassifier Class:
N/A
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 |
|---|---|---|---|---|
| Enzyme inhibition | inhibitory effect | α-glucosidase | 100.0 | 10.3390/md20010033 Marine Drugs |