SCS-C001217

Vochysiamide B

Chemical Structure

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Source Information

Arthrinium sp. SCSIO 41421 (sponge-derived fungus)

Kingdom Fungi Phylum Ascomycota Class Sordariomycetes Order Amphisphaeriales Family Apiosporaceae Genus Arthrinium Species NA

Beibu Gulf

DOI: 10.3390/md20080475 · Marine Drugs

Drug-likeness (Lipinski Ro5)

Molecular Weight

227.3 Da

Threshold ≤ 500

ALogP

-0.01

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C11H17NO4

Molecular Weight:

227.2600 Da

SMILES:

CC(C)/C1=C/C(=O)OCC(C(C)O)NC1=O

InChIKey:

                        ZSRVQTXPBRBQQY-YWEYNIOJSA-N
                        
                    

InChI:

InChI=1S/C11H17NO4/c1-6(2)8-4-10(14)16-5-9(7(3)13)12-11(8)15/h4,6-7,9,13H,5H2,1-3H3,(H,12,15)/b8-4-

Calculated Properties

ALogP:

-0.009 lipophilicity

TPSA:

75.63 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (0 aromatic)

Chiral Centers:

Fsp³:

0.6364 fraction sp³ carbon

Database Information

Compound ID:

SCS-C001217

NPClassifier Pathway:

N/A

NPClassifier Superclass:

N/A

NPClassifier Class:

N/A

Glycoside:

NPClassifier Status:

No classification

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	inhibition_percent	AChE	79.4 %	10.3390/md20080475 Marine Drugs

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