SCS-C003285

xestodecalactone F

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

350.4 Da

Threshold ≤ 500

ALogP

3.18

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C19H26O6

Molecular Weight:

350.4110 Da

SMILES:

CCCCO[C@H]1/C=C/c2c(cc(O)c(OC)c2O)CC(=O)O[C@@H](C)C1

InChIKey:

                        ODGHZFOGPPEMMC-UTTOWCGFSA-N
                        
                    

InChI:

InChI=1S/C19H26O6/c1-4-5-8-24-14-6-7-15-13(11-17(21)25-12(2)9-14)10-16(20)19(23-3)18(15)22/h6-7,10,12,14,20,22H,4-5,8-9,11H2,1-3H3/b7-6+/t12-,14-/m0/s1

Calculated Properties

ALogP:

3.183 lipophilicity

TPSA:

85.22 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (1 aromatic)

Chiral Centers:

Fsp³:

0.5263 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003285

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: CMNPD22211

Biological Activity Data

No bioactivity data available for this compound.

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