SCS-C003063

xestodecalactone D

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

Drug-likeness (Lipinski Ro5)

Molecular Weight

310.3 Da

Threshold ≤ 500

ALogP

0.92

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C15H18O7

Molecular Weight:

310.3020 Da

SMILES:

COc1c(O)cc2c(c1O)C(=O)C[C@@H](O)C[C@H](C)OC(=O)C2

InChIKey:

                        FRJDBYLRUZXEQA-CBAPKCEASA-N
                        
                    

InChI:

InChI=1S/C15H18O7/c1-7-3-9(16)6-10(17)13-8(5-12(19)22-7)4-11(18)15(21-2)14(13)20/h4,7,9,16,18,20H,3,5-6H2,1-2H3/t7-,9-/m0/s1

Calculated Properties

ALogP:

0.918 lipophilicity

TPSA:

113.29 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (1 aromatic)

Chiral Centers:

Fsp³:

0.4667 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003063

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: CMNPD22209

Biological Activity Data

No bioactivity data available for this compound.

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