SCS-C005476

varicuothiol A

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

Aspergillus versicolor (coral-associated fungus)

Kingdom Fungi Phylum Ascomycota Class Eurotiomycetes Order Eurotiales Family Aspergillaceae Genus Aspergillus Species Aspergillus versicolor

Leizhou Peninsula

DOI: 10.1002/cbdv.201700445 · Chemistry & Biodiversity

Drug-likeness (Lipinski Ro5)

Molecular Weight

260.3 Da

Threshold ≤ 500

ALogP

0.48

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C11H16O5S

Molecular Weight:

260.3110 Da

SMILES:

CC(=O)O[C@@H]1C=C[C@]2(CS)OO[C@H]1[C@H]2[C@@H](C)O

InChIKey:

                        LZXXFLKICXCROS-NENRSDFPSA-N
                        
                    

InChI:

InChI=1S/C11H16O5S/c1-6(12)9-10-8(14-7(2)13)3-4-11(9,5-17)16-15-10/h3-4,6,8-10,12,17H,5H2,1-2H3/t6-,8-,9-,10-,11-/m1/s1

Calculated Properties

ALogP:

0.484 lipophilicity

TPSA:

64.99 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (0 aromatic)

Chiral Centers:

Fsp³:

0.7273 fraction sp³ carbon

Database Information

Compound ID:

SCS-C005476

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 CMNPD: CMNPD30407

Biological Activity Data

No bioactivity data available for this compound.

Back to Compounds