SCS-C007127
stagonospone B
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
270.3 Da
Threshold ≤ 500
ALogP
1.12
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
5
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C14H22O5
Molecular Weight:
270.3250 Da
SMILES:
COC(=O)[C@H](O)CC(=O)[C@]1(C)[C@H](C)[C@H]1CCC(C)=O
InChIKey:
BGVXCMUKZUOSQM-ZHSDAYTOSA-N
InChI:
InChI=1S/C14H22O5/c1-8(15)5-6-10-9(2)14(10,3)12(17)7-11(16)13(18)19-4/h9-11,16H,5-7H2,1-4H3/t9-,10-,11-,14-/m1/s1
Calculated Properties
ALogP:
1.121 lipophilicity
TPSA:
80.67 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
5
Rotatable Bonds:
7
Ring Count:
1
(0 aromatic)
Chiral Centers:
4
Fsp³:
0.7857 fraction sp³ carbon
Database Information
Compound ID:
SCS-C007127
NPClassifier Pathway:
N/A
NPClassifier Superclass:
N/A
NPClassifier Class:
N/A
Glycoside:
No
NPClassifier Status:
No classification
External Links:
General chemistry
Natural product databases
Biological Activity Data
Activity values are displayed only when a quantitative or clearly reported result is available.
Tested organisms, cell lines and molecular targets are shown under Target / model.
| Activity | Assay | Target / model | Result | Reference |
|---|---|---|---|---|
| Anti-inflammatory | IC50 | NO production | 7.56–11.24 μM | 10.1016/j.bioorg.2023.106542 Bioorganic Chemistry |
| Antitumor | — | RAW264.7 cells | compounds 2,7, and 9 exhibited weak or no cytotoxicity (growth inhibition rate less than 50%) | 10.1016/j.bioorg.2023.106542 Bioorganic Chemistry |