SCS-C006008
Eurothiocin D
Pathway: Polyketides
Glycoside
Chemical Structure
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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
442.5 Da
Threshold ≤ 500
ALogP
1.00
Threshold ≤ 5
H-Bond Donors
5
Threshold ≤ 5
H-Bond Acceptors
10
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C20H26O9S
Molecular Weight:
442.4860 Da
SMILES:
CSC(=O)c1c(C)cc2oc(C(C)(C)O[C@@H]3O[C@H](CO)[C@H](O)C(O)C3O)cc2c1O
InChIKey:
FLAINESDSDUTGI-ATGKKVIKSA-N
InChI:
InChI=1S/C20H26O9S/c1-8-5-10-9(14(22)13(8)18(26)30-4)6-12(27-10)20(2,3)29-19-17(25)16(24)15(23)11(7-21)28-19/h5-6,11,15-17,19,21-25H,7H2,1-4H3/t11-,15+,16?,17?,19+/m1/s1
Calculated Properties
ALogP:
1.002 lipophilicity
TPSA:
149.82 Ų polar surface area
H-Bond Donors:
5
H-Bond Acceptors:
10
Rotatable Bonds:
5
Ring Count:
3
(2 aromatic)
Chiral Centers:
5
Fsp³:
0.5500 fraction sp³ carbon
Database Information
Compound ID:
SCS-C006008
NPClassifier Pathway:
Polyketides
NPClassifier Superclass:
N/A
NPClassifier Class:
N/A
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 |
|---|---|---|---|---|
| Enzyme inhibition | IC50 | α-glucosidase | 5.4 μM | 10.3390/md20010033 Marine Drugs |