SCS-C000468
eurothiocin A
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
Eurotium rubrum SH-823
(NA)
Kingdom
Fungi
Phylum
Ascomycota
Class
Eurotiomycetes
Order
Eurotiales
Family
Aspergillaceae
Genus
Eurotium
Species
Eurotium rubrum
South China Sea
DOI:
10.3390/md12063669
· Marine Drugs
Drug-likeness (Lipinski Ro5)
Molecular Weight
282.4 Da
Threshold ≤ 500
ALogP
2.28
Threshold ≤ 5
H-Bond Donors
2
Threshold ≤ 5
H-Bond Acceptors
5
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C14H18O4S
Molecular Weight:
282.3600 Da
SMILES:
CSC(=O)c1c(C)cc2c(c1O)C[C@H](C(C)(C)O)O2
InChIKey:
XNHRCIFHGUQRMX-SNVBAGLBSA-N
InChI:
InChI=1S/C14H18O4S/c1-7-5-9-8(6-10(18-9)14(2,3)17)12(15)11(7)13(16)19-4/h5,10,15,17H,6H2,1-4H3/t10-/m1/s1
Calculated Properties
ALogP:
2.278 lipophilicity
TPSA:
66.76 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
5
Rotatable Bonds:
2
Ring Count:
2
(1 aromatic)
Chiral Centers:
1
Fsp³:
0.5000 fraction sp³ carbon
Database Information
Compound ID:
SCS-C000468
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 | IC50 | α-glucosidase | 17.1 μM | 10.3390/md12063669 Marine Drugs |