SCS-C002802

coryoctalactone A

Pathway: Polyketides Superclass: Macrolides Class: Zearalenones

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: 10.1016/j.tetlet.2013.09.112 · Tetrahedron Letters

Drug-likeness (Lipinski Ro5)

Molecular Weight

280.3 Da

Threshold ≤ 500

ALogP

0.91

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C14H16O6

Molecular Weight:

280.2760 Da

SMILES:

C[C@@H](O)C[C@H]1CC(=O)c2c(O)cc(O)cc2CC(=O)O1

InChIKey:

                        GYYFBOIZUIUNPL-XCBNKYQSSA-N
                        
                    

InChI:

InChI=1S/C14H16O6/c1-7(15)2-10-6-12(18)14-8(4-13(19)20-10)3-9(16)5-11(14)17/h3,5,7,10,15-17H,2,4,6H2,1H3/t7-,10+/m1/s1

Calculated Properties

ALogP:

0.909 lipophilicity

TPSA:

104.06 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (1 aromatic)

Chiral Centers:

Fsp³:

0.4286 fraction sp³ carbon

Database Information

Compound ID:

SCS-C002802

NPClassifier Pathway:

Polyketides

NPClassifier Superclass:

Macrolides

NPClassifier Class:

Zearalenones

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD23566

Biological Activity Data

No bioactivity data available for this compound.

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