SCS-C007131

stapyrone D

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

Chemical Structure

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Source Information

Stagonospora sp. SYSU-MS7888 (NA)

Kingdom Fungi Phylum Ascomycota Class Dothideomycetes Order Pleosporales Family Massarinaceae Genus Stagonospora Species Stagonospora sp.

South China Sea

DOI: 10.1016/j.bioorg.2023.106542 · Bioorganic Chemistry

Drug-likeness (Lipinski Ro5)

Molecular Weight

226.3 Da

Threshold ≤ 500

ALogP

1.83

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C12H18O4

Molecular Weight:

226.2720 Da

SMILES:

COc1cc([C@H](C)C[C@@H](C)O)oc(=O)c1C

InChIKey:

                        LKMONPXQUNHKRY-HTQZYQBOSA-N
                        
                    

InChI:

InChI=1S/C12H18O4/c1-7(5-8(2)13)10-6-11(15-4)9(3)12(14)16-10/h6-8,13H,5H2,1-4H3/t7-,8-/m1/s1

Calculated Properties

ALogP:

1.831 lipophilicity

TPSA:

59.67 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (1 aromatic)

Chiral Centers:

Fsp³:

0.5833 fraction sp³ carbon

Database Information

Compound ID:

SCS-C007131

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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