SCS-C006838
cytosporone C
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
Phomopsis sp. ZSU-H76
(fungus)
Kingdom
Fungi
Phylum
Ascomycota
Class
Sordariomycetes
Order
Diaporthales
Family
Diaporthaceae
Genus
Phomopsis
Species
NA
South China Sea
DOI:
10.1016/j.phytochem.2008.02.002
· Phytochemistry
Drug-likeness (Lipinski Ro5)
Molecular Weight
278.3 Da
Threshold ≤ 500
ALogP
3.60
Threshold ≤ 5
H-Bond Donors
2
Threshold ≤ 5
H-Bond Acceptors
4
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C16H22O4
Molecular Weight:
278.3480 Da
SMILES:
CCCCCCCC1OC(=O)Cc2cc(O)cc(O)c21
InChIKey:
UBUGNGHURFYFHC-UHFFFAOYSA-N
InChI:
InChI=1S/C16H22O4/c1-2-3-4-5-6-7-14-16-11(9-15(19)20-14)8-12(17)10-13(16)18/h8,10,14,17-18H,2-7,9H2,1H3
Calculated Properties
ALogP:
3.599 lipophilicity
TPSA:
66.76 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
4
Rotatable Bonds:
6
Ring Count:
2
(1 aromatic)
Chiral Centers:
1
Fsp³:
0.5625 fraction sp³ carbon
Database Information
Compound ID:
SCS-C006838
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 |
|---|---|---|---|---|
| Antifungal | MIC | Candida albicans, Fusarium oxysporum | 32.0–64.0 μg/ml | 10.1016/j.phytochem.2008.02.002 Phytochemistry |