SCS-C005527

setosphapyrone C

Pathway: Polyketides Superclass: Cyclic polyketides Class: 2-pyrone derivatives

Chemical Structure

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Source Information

Setosphaeria sp. (NA)

Kingdom Fungi Phylum Ascomycota Class Dothideomycetes Order Pleosporales Family Pleosporaceae Genus Setosphaeria Species NA

South China Sea

DOI: 10.1021/acs.jnatprod.8b00345 · Journal of Natural Products

Drug-likeness (Lipinski Ro5)

Molecular Weight

226.2 Da

Threshold ≤ 500

ALogP

1.36

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C11H14O5

Molecular Weight:

226.2280 Da

SMILES:

COc1cc(=O)oc(C)c1CCCC(=O)O

InChIKey:

                        ZMBGNPQCIINEBT-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C11H14O5/c1-7-8(4-3-5-10(12)13)9(15-2)6-11(14)16-7/h6H,3-5H2,1-2H3,(H,12,13)

Calculated Properties

ALogP:

1.364 lipophilicity

TPSA:

76.74 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (1 aromatic)

Chiral Centers:

Fsp³:

0.4545 fraction sp³ carbon

Database Information

Compound ID:

SCS-C005527

NPClassifier Pathway:

Polyketides

NPClassifier Superclass:

Cyclic polyketides

NPClassifier Class:

2-pyrone derivatives

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD30727

Biological Activity Data

No bioactivity data available for this compound.

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