SCS-C003589

methyl convolvulopyrone

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

Chemical Structure

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Download: SDF SMILES

Source Information

Diaporthe sp. (NA)

Kingdom Fungi Phylum Ascomycota Class Sordariomycetes Order Diaporthales Family Diaporthaceae Genus Diaporthe Species NA

Sanya

DOI: 10.3389/fchem.2018.00282 · Frontiers in Chemistry

Drug-likeness (Lipinski Ro5)

Molecular Weight

238.2 Da

Threshold ≤ 500

ALogP

1.53

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C12H14O5

Molecular Weight:

238.2390 Da

SMILES:

COC(=O)/C(C)=C/c1cc(OC)c(C)c(=O)o1

InChIKey:

                        HBWIAOXGERUDHM-FNORWQNLSA-N
                        
                    

InChI:

InChI=1S/C12H14O5/c1-7(11(13)16-4)5-9-6-10(15-3)8(2)12(14)17-9/h5-6H,1-4H3/b7-5+

Calculated Properties

ALogP:

1.533 lipophilicity

TPSA:

65.74 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (1 aromatic)

Chiral Centers:

Fsp³:

0.3333 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003589

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: CMNPD30894

Biological Activity Data

No bioactivity data available for this compound.

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