SCS-C007136

vercytoaspochalasin A

Pathway: Alkaloids Superclass: Pseudoalkaloids Class: Cytochalasan alkaloids

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.

Download: SDF SMILES

Source Information

Curvularia verruculosa CS-129 (deep-sea endozoic fungus)

Kingdom Fungi Phylum Ascomycota Class Dothideomycetes Order Pleosporales Family Pleosporaceae Genus Curvularia Species Curvularia verruculosa

South China Sea

DOI: 10.1016/j.bioorg.2025.109304 · Bioorganic Chemistry

Drug-likeness (Lipinski Ro5)

Molecular Weight

429.6 Da

Threshold ≤ 500

ALogP

4.32

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C26H39NO4

Molecular Weight:

429.6010 Da

SMILES:

CC1=C[C@@H]2/C=C/C[C@H](C)CCC[C@@H](O)/C=C/C(=O)O[C@]23C(=O)N[C@@H](CC(C)C)[C@@H]3[C@@H]1C

InChIKey:

                        RKRFPLWYVLDXIV-OWVFGGOQSA-N
                        
                    

InChI:

InChI=1S/C26H39NO4/c1-16(2)14-22-24-19(5)18(4)15-20-10-6-8-17(3)9-7-11-21(28)12-13-23(29)31-26(20,24)25(30)27-22/h6,10,12-13,15-17,19-22,24,28H,7-9,11,14H2,1-5H3,(H,27,30)/b10-6+,13-12+/t17-,19+,20-,21+,22-,24-,26+/m0/s1

Calculated Properties

ALogP:

4.325 lipophilicity

TPSA:

75.63 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (0 aromatic)

Chiral Centers:

Fsp³:

0.6923 fraction sp³ carbon

Database Information

Compound ID:

SCS-C007136

NPClassifier Pathway:

Alkaloids

NPClassifier Superclass:

Pseudoalkaloids

NPClassifier Class:

Cytochalasan alkaloids

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.

Back to Compounds