SCS-C002946

pleosporallin E

Pathway: Polyketides Superclass: Aromatic 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

unidentified order Pleosporales (NA)

Original source name: unidentified species of Order Pleosporales

Kingdom Fungi Phylum Ascomycota Class Dothideomycetes Order Pleosporales Family NA Genus NA Species NA

Hainan Island

DOI: 10.1016/j.tetlet.2015.09.079 · Tetrahedron Letters

Drug-likeness (Lipinski Ro5)

Molecular Weight

316.4 Da

Threshold ≤ 500

ALogP

2.86

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C18H20O5

Molecular Weight:

316.3530 Da

SMILES:

COc1c(C)c(O)cc(C)c1CC1=C(C)C(=O)C(O)=C(C)C1=O

InChIKey:

                        PTYLZIPGYAECBT-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C18H20O5/c1-8-6-14(19)10(3)18(23-5)12(8)7-13-9(2)16(21)17(22)11(4)15(13)20/h6,19,22H,7H2,1-5H3

Calculated Properties

ALogP:

2.860 lipophilicity

TPSA:

83.83 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (1 aromatic)

Chiral Centers:

Fsp³:

0.3333 fraction sp³ carbon

Database Information

Compound ID:

SCS-C002946

NPClassifier Pathway:

Polyketides

NPClassifier Superclass:

Aromatic polyketides

NPClassifier Class:

N/A

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD26172

Biological Activity Data

No bioactivity data available for this compound.

Back to Compounds