SCS-C001216

Vochysiamide C

Pathway: Alkaloids

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.

Download: SDF SMILES

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

213.2 Da

Threshold ≤ 500

ALogP

-0.40

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C10H15NO4

Molecular Weight:

213.2300 Da

SMILES:

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

InChIKey:

                        OYLHYEGLTKXQNM-BAQGIRSFSA-N
                        
                    

InChI:

InChI=1S/C10H15NO4/c1-6(2)8-3-9(13)15-5-7(4-12)11-10(8)14/h3,6-7,12H,4-5H2,1-2H3,(H,11,14)/b8-3-

Calculated Properties

ALogP:

-0.397 lipophilicity

TPSA:

75.63 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (0 aromatic)

Chiral Centers:

Fsp³:

0.6000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C001216

NPClassifier Pathway:

Alkaloids

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

No bioactivity data available for this compound.

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