SCS-C000469

eurothiocin B

Pathway: Polyketides

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.

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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

298.4 Da

Threshold ≤ 500

ALogP

1.25

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C14H18O5S

Molecular Weight:

298.3600 Da

SMILES:

CSC(=O)c1c(C)cc2c(c1O)C[C@H](C(C)(O)CO)O2

InChIKey:

                        FVCDRTGYHXVGDK-IAPIXIRKSA-N
                        
                    

InChI:

InChI=1S/C14H18O5S/c1-7-4-9-8(12(16)11(7)13(17)20-3)5-10(19-9)14(2,18)6-15/h4,10,15-16,18H,5-6H2,1-3H3/t10-,14?/m1/s1

Calculated Properties

ALogP:

1.251 lipophilicity

TPSA:

86.99 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (1 aromatic)

Chiral Centers:

Fsp³:

0.5000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C000469

NPClassifier Pathway:

Polyketides

NPClassifier Superclass:

N/A

NPClassifier Class:

N/A

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas

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	42.6 μM	10.3390/md12063669 Marine Drugs

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