SCS-C006012
Eurothiocin H
Pathway: Polyketides
Superclass: Aromatic polyketides
Class: Simple aromatic polyketides
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
212.3 Da
Threshold ≤ 500
ALogP
2.21
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
4
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C10H12O3S
Molecular Weight:
212.2700 Da
SMILES:
COc1cc(O)cc(C)c1C(=O)SC
InChIKey:
IQFHUUSBHREVCH-UHFFFAOYSA-N
InChI:
InChI=1S/C10H12O3S/c1-6-4-7(11)5-8(13-2)9(6)10(12)14-3/h4-5,11H,1-3H3
Calculated Properties
ALogP:
2.212 lipophilicity
TPSA:
46.53 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
4
Rotatable Bonds:
2
Ring Count:
1
(1 aromatic)
Chiral Centers:
0
Fsp³:
0.3000 fraction sp³ carbon
Database Information
Compound ID:
SCS-C006012
NPClassifier Pathway:
Polyketides
NPClassifier Superclass:
Aromatic polyketides
NPClassifier Class:
Simple aromatic polyketides
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 |