SCS-C000862

cladosporioidin 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

Cladosporium cladosporioides 8-1 (deep-sea fungus)

Kingdom Fungi Phylum Ascomycota Class Dothideomycetes Order Cladosporiales Family Cladosporiaceae Genus Cladosporium Species Cladosporium cladosporioides

South China Sea

DOI: 10.1016/j.tetlet.2022.153689 · Tetrahedron Letters

Drug-likeness (Lipinski Ro5)

Molecular Weight

346.4 Da

Threshold ≤ 500

ALogP

0.71

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C15H22O7S

Molecular Weight:

346.4000 Da

SMILES:

C[C@@H]1CCCCC[C@H](O)[C@]23C[C@@H](S[C@H]2[C@@H](O)C(=O)OO3)C(=O)O1

InChIKey:

                        HPOAGJTZDARPSL-SCIJBCKKSA-N
                        
                    

InChI:

InChI=1S/C15H22O7S/c1-8-5-3-2-4-6-10(16)15-7-9(13(18)20-8)23-12(15)11(17)14(19)21-22-15/h8-12,16-17H,2-7H2,1H3/t8-,9-,10+,11-,12+,15-/m1/s1

Calculated Properties

ALogP:

0.705 lipophilicity

TPSA:

102.29 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (0 aromatic)

Chiral Centers:

Fsp³:

0.8667 fraction sp³ carbon

Database Information

Compound ID:

SCS-C000862

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
Antibacterial	inhibition_zone	Vibrio harveyi	7.0 mm	10.1016/j.tetlet.2022.153689 Tetrahedron Letters
Antibacterial	—	Vibrio anguillarum	7.0 mm	10.1016/j.tetlet.2022.153689 Tetrahedron Letters
Antibacterial	—	Pseudoalteromonas citrea	8.0 mm	10.1016/j.tetlet.2022.153689 Tetrahedron Letters

Back to Compounds