SCS-C000218
expansol G
Pathway: Shikimates and Phenylpropanoids
Superclass: Phenolic acids (C6-C1)
Class: Simple phenolic acids
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
Aspergillus versicolor ZJ-2008015
(coral-associated fungus)
Kingdom
Fungi
Phylum
Ascomycota
Class
Eurotiomycetes
Order
Eurotiales
Family
Aspergillaceae
Genus
Aspergillus
Species
Aspergillus versicolor
South China Sea
DOI:
10.3390/jof8101043
· Journal of Fungi
Drug-likeness (Lipinski Ro5)
Molecular Weight
324.2 Da
Threshold ≤ 500
ALogP
2.51
Threshold ≤ 5
H-Bond Donors
3
Threshold ≤ 5
H-Bond Acceptors
5
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C17H24O6
Molecular Weight:
324.1573 Da
SMILES:
CC(=O)OC(C)CCC(C)(O)CCc1ccc(C(=O)O)cc1O
InChIKey:
GTHVJSCPGROEOT-UHFFFAOYSA-N
InChI:
InChI=1S/C17H24O6/c1-11(23-12(2)18)6-8-17(3,22)9-7-13-4-5-14(16(20)21)10-15(13)19/h4-5,10-11,19,22H,6-9H2,1-3H3,(H,20,21)
Calculated Properties
ALogP:
2.506 lipophilicity
TPSA:
104.06 Ų polar surface area
H-Bond Donors:
3
H-Bond Acceptors:
5
Rotatable Bonds:
8
Ring Count:
1
(1 aromatic)
Chiral Centers:
2
Fsp³:
0.5294 fraction sp³ carbon
Database Information
Compound ID:
SCS-C000218
NPClassifier Pathway:
Shikimates and Phenylpropanoids
NPClassifier Superclass:
Phenolic acids (C6-C1)
NPClassifier Class:
Simple phenolic acids
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 |
|---|---|---|---|---|
| Antibacterial | MIC | Staphylococcus albus | 6.4 μg/mL | 10.3390/jof8101043 Journal of Fungi |
| Antibacterial | MIC | Staphylococcus aureus | 6.4 μg/mL | 10.3390/jof8101043 Journal of Fungi |