SCS-C003154

xestodecalactone E

Pathway: Polyketides

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

366.4 Da

Threshold ≤ 500

ALogP

2.74

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C19H26O7

Molecular Weight:

366.4100 Da

SMILES:

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

InChIKey:

                        ZXGUFOGUSHSYOJ-WCQYABFASA-N
                        
                    

InChI:

InChI=1S/C19H26O7/c1-4-5-6-25-13-7-11(2)26-16(22)9-12-8-15(21)19(24-3)18(23)17(12)14(20)10-13/h8,11,13,21,23H,4-7,9-10H2,1-3H3/t11-,13+/m0/s1

Calculated Properties

ALogP:

2.742 lipophilicity

TPSA:

102.29 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (1 aromatic)

Chiral Centers:

Fsp³:

0.5789 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003154

NPClassifier Pathway:

Polyketides

NPClassifier Superclass:

N/A

NPClassifier Class:

N/A

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD22210

Biological Activity Data

No bioactivity data available for this compound.

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