SCS-C002887

corynesidone C

Pathway: Polyketides Superclass: Aromatic polyketides Class: Depsidones

Chemical Structure

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Source Information

Corynespora cassiicola (NA)

Kingdom Fungi Phylum Ascomycota Class Dothideomycetes Order Pleosporales Family Corynesporascaceae Genus Corynespora Species Corynespora cassiicola

Hainan Island

DOI: 10.1002/ejoc.201200245 · European Journal of Organic Chemistry

Drug-likeness (Lipinski Ro5)

Molecular Weight

288.3 Da

Threshold ≤ 500

ALogP

2.75

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C15H12O6

Molecular Weight:

288.2550 Da

SMILES:

Cc1cc(O)cc2c1Oc1cc(O)c(O)c(C)c1C(=O)O2

InChIKey:

                        OCRDEHRJPAOPKH-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C15H12O6/c1-6-3-8(16)4-11-14(6)20-10-5-9(17)13(18)7(2)12(10)15(19)21-11/h3-5,16-18H,1-2H3

Calculated Properties

ALogP:

2.745 lipophilicity

TPSA:

96.22 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (2 aromatic)

Chiral Centers:

Fsp³:

0.1333 fraction sp³ carbon

Database Information

Compound ID:

SCS-C002887

NPClassifier Pathway:

Polyketides

NPClassifier Superclass:

Aromatic polyketides

NPClassifier Class:

Depsidones

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD22212

Biological Activity Data

No bioactivity data available for this compound.

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