SCS-C005528

setosphapyrone D

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

240.3 Da

Threshold ≤ 500

ALogP

1.45

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C12H16O5

Molecular Weight:

240.2550 Da

SMILES:

COC(=O)CCCc1c(OC)cc(=O)oc1C

InChIKey:

                        NKTLEOWEOOHFNG-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C12H16O5/c1-8-9(5-4-6-11(13)16-3)10(15-2)7-12(14)17-8/h7H,4-6H2,1-3H3

Calculated Properties

ALogP:

1.452 lipophilicity

TPSA:

65.74 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (1 aromatic)

Chiral Centers:

Fsp³:

0.5000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C005528

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: CMNPD30728

Biological Activity Data

No bioactivity data available for this compound.

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