SCS-C007294
cytosporone A
Pathway: Polyketides
Superclass: Aromatic polyketides
Class: Aromatic polyketides with side chains
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
Penicillium sp.
(soft coral-derived fungus)
Kingdom
Fungi
Phylum
Ascomycota
Class
Eurotiomycetes
Order
Eurotiales
Family
Aspergillaceae
Genus
Penicillium
Species
NA
South China Sea
DOI:
10.1016/s1875-5364(20)30031-5
· Chinese Journal of Natural Medicines
Drug-likeness (Lipinski Ro5)
Molecular Weight
294.3 Da
Threshold ≤ 500
ALogP
3.27
Threshold ≤ 5
H-Bond Donors
3
Threshold ≤ 5
H-Bond Acceptors
4
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C16H22O5
Molecular Weight:
294.3470 Da
SMILES:
CCCCCCCC(=O)c1c(O)cc(O)cc1CC(=O)O
InChIKey:
NBOKSRGCFZKGBA-UHFFFAOYSA-N
InChI:
InChI=1S/C16H22O5/c1-2-3-4-5-6-7-13(18)16-11(9-15(20)21)8-12(17)10-14(16)19/h8,10,17,19H,2-7,9H2,1H3,(H,20,21)
Calculated Properties
ALogP:
3.268 lipophilicity
TPSA:
94.83 Ų polar surface area
H-Bond Donors:
3
H-Bond Acceptors:
4
Rotatable Bonds:
9
Ring Count:
1
(1 aromatic)
Chiral Centers:
0
Fsp³:
0.5000 fraction sp³ carbon
Database Information
Compound ID:
SCS-C007294
NPClassifier Pathway:
Polyketides
NPClassifier Superclass:
Aromatic polyketides
NPClassifier Class:
Aromatic polyketides with side chains
Glycoside:
No
NPClassifier Status:
Classified
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 |
|---|---|---|---|---|
| Enzyme inhibition | IC50 | α-glucosidase | 130.9 μmol·L-1 | 10.1016/s1875-5364(20)30031-5 Chinese Journal of Natural Medicines |