SCS-C006208

pestalotiopyrone J

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

Chemical Structure

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Source Information

Neopestalotiopsis sp. (NA)

Kingdom Fungi Phylum Ascomycota Class Sordariomycetes Order Amphisphaeriales Family Sporocadaceae Genus Neopestalotiopsis Species Neopestalotiopsis sp.

South China Sea

DOI: 10.3390/md23040148 · Marine Drugs

Drug-likeness (Lipinski Ro5)

Molecular Weight

196.2 Da

Threshold ≤ 500

ALogP

2.47

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C11H16O3

Molecular Weight:

196.2460 Da

SMILES:

CCC(C)c1cc(OC)c(C)c(=O)o1

InChIKey:

                        NXSGFWWGPUVURQ-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C11H16O3/c1-5-7(2)9-6-10(13-4)8(3)11(12)14-9/h6-7H,5H2,1-4H3

Calculated Properties

ALogP:

2.470 lipophilicity

TPSA:

39.44 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-C006208

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

Biological Activity Data

No bioactivity data available for this compound.

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