SCS-C005519

setosphapyrone B

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

Chemical Structure

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Download: SDF SMILES

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

212.2 Da

Threshold ≤ 500

ALogP

1.27

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C11H16O4

Molecular Weight:

212.2450 Da

SMILES:

COc1cc(=O)oc(C)c1CC[C@@H](C)O

InChIKey:

                        OQNDTGUVDYVTJJ-SSDOTTSWSA-N
                        
                    

InChI:

InChI=1S/C11H16O4/c1-7(12)4-5-9-8(2)15-11(13)6-10(9)14-3/h6-7,12H,4-5H2,1-3H3/t7-/m1/s1

Calculated Properties

ALogP:

1.270 lipophilicity

TPSA:

59.67 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (1 aromatic)

Chiral Centers:

Fsp³:

0.5455 fraction sp³ carbon

Database Information

Compound ID:

SCS-C005519

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: CMNPD30726

Biological Activity Data

No bioactivity data available for this compound.

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