SCS-C006209

pestalotiopyrone C

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

Chemical Structure

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3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.

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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

168.2 Da

Threshold ≤ 500

ALogP

1.52

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C9H12O3

Molecular Weight:

168.1920 Da

SMILES:

CCc1cc(OC)c(C)c(=O)o1

InChIKey:

                        HNMQDFMUEKXHGH-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C9H12O3/c1-4-7-5-8(11-3)6(2)9(10)12-7/h5H,4H2,1-3H3

Calculated Properties

ALogP:

1.519 lipophilicity

TPSA:

39.44 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (1 aromatic)

Chiral Centers:

Fsp³:

0.4444 fraction sp³ carbon

Database Information

Compound ID:

SCS-C006209

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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