SCS-C003150

prolipyrone 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

Fusarium proliferatum (NA)

Kingdom Fungi Phylum Ascomycota Class Sordariomycetes Order Hypocreales Family Nectriaceae Genus Fusarium Species Fusarium proliferatum

Hainan Island

DOI: 10.1002/hlca.201200195 · Helvetica Chimica Acta

Drug-likeness (Lipinski Ro5)

Molecular Weight

251.2 Da

Threshold ≤ 500

ALogP

0.55

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C12H13NO5

Molecular Weight:

251.2380 Da

SMILES:

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

InChIKey:

                        NWHSBDXOWZMWQX-VMPITWQZSA-N
                        
                    

InChI:

InChI=1S/C12H13NO5/c1-7-3-4-9(18-12(7)17)8(2)5-10(14)13-6-11(15)16/h3-5H,6H2,1-2H3,(H,13,14)(H,15,16)/b8-5+

Calculated Properties

ALogP:

0.552 lipophilicity

TPSA:

96.61 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (1 aromatic)

Chiral Centers:

Fsp³:

0.2500 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003150

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: CMNPD23579

Biological Activity Data

No bioactivity data available for this compound.

Back to Compounds