SCS-C003646

gibepyrone C

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

Chemical Structure

Loading 3D structure...

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

Download: SDF SMILES

Source Information

Stelletta tenuis (NA)

Kingdom Metazoa Phylum Porifera Class Demospongiae Order Tetractinellida Family Ancorinidae Genus Stelletta Species Stelletta tenuis

Sanya

DOI: 10.1016/j.fitote.2015.09.012 · Fitoterapia

Drug-likeness (Lipinski Ro5)

Molecular Weight

178.2 Da

Threshold ≤ 500

ALogP

1.55

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C10H10O3

Molecular Weight:

178.1870 Da

SMILES:

C/C(=C\C=O)c1ccc(C)c(=O)o1

InChIKey:

                        PDOTWWQNXPRSKT-FNORWQNLSA-N
                        
                    

InChI:

InChI=1S/C10H10O3/c1-7(5-6-11)9-4-3-8(2)10(12)13-9/h3-6H,1-2H3/b7-5+

Calculated Properties

ALogP:

1.550 lipophilicity

TPSA:

47.28 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (1 aromatic)

Chiral Centers:

Fsp³:

0.2000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003646

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: CMNPD26579

Biological Activity Data

No bioactivity data available for this compound.

Back to Compounds