SCS-C007128
stapyrone A
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.
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
224.3 Da
Threshold ≤ 500
ALogP
1.74
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
4
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C12H16O4
Molecular Weight:
224.2560 Da
SMILES:
COc1cc(/C(C)=C/[C@H](C)O)oc(=O)c1C
InChIKey:
FXQRSXWMFRVMOS-IVGLGHLBSA-N
InChI:
InChI=1S/C12H16O4/c1-7(5-8(2)13)10-6-11(15-4)9(3)12(14)16-10/h5-6,8,13H,1-4H3/b7-5+/t8-/m0/s1
Calculated Properties
ALogP:
1.741 lipophilicity
TPSA:
59.67 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
4
Rotatable Bonds:
3
Ring Count:
1
(1 aromatic)
Chiral Centers:
1
Fsp³:
0.4167 fraction sp³ carbon
Database Information
Compound ID:
SCS-C007128
NPClassifier Pathway:
Polyketides
NPClassifier Superclass:
Cyclic polyketides
NPClassifier Class:
2-pyrone derivatives
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.