SCS-C000373

cladospolide E

Pathway: Polyketides

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 sp. TZP-29 (gorgonian-derived fungus)

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

South China Sea

DOI: 10.1016/j.bmcl.2015.06.072 · Bioorganic & Medicinal Chemistry Letters

Drug-likeness (Lipinski Ro5)

Molecular Weight

188.2 Da

Threshold ≤ 500

ALogP

-0.38

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C8H12O5

Molecular Weight:

188.1800 Da

SMILES:

CC1OC(=O)C(O)CCCOC1=O

InChIKey:

                        HGGXTTRDEHPOBJ-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C8H12O5/c1-5-7(10)12-4-2-3-6(9)8(11)13-5/h5-6,9H,2-4H2,1H3

Calculated Properties

ALogP:

-0.384 lipophilicity

TPSA:

72.83 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (0 aromatic)

Chiral Centers:

Fsp³:

0.7500 fraction sp³ carbon

Database Information

Compound ID:

SCS-C000373

NPClassifier Pathway:

Polyketides

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

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
Antitumor	IC50	HepG2 hepatocytes	12.1 μM	10.1016/j.bmcl.2015.06.072 Bioorganic & Medicinal Chemistry Letters

Back to Compounds