SCS-C006836
3-hydroxy-5-methoxy-2-(1-oxooctyl)-benzenacetic acid ethyl ester
Pathway: Polyketides
Superclass: Aromatic polyketides
Class: Aromatic polyketides with side chains
Chemical Structure
Loading 3D structure...
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
336.4 Da
Threshold ≤ 500
ALogP
4.05
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:
C19H28O5
Molecular Weight:
336.4280 Da
SMILES:
CCCCCCCC(=O)c1c(O)cc(OC)cc1CC(=O)OCC
InChIKey:
FXFDGQFKQWWWJW-UHFFFAOYSA-N
InChI:
InChI=1S/C19H28O5/c1-4-6-7-8-9-10-16(20)19-14(12-18(22)24-5-2)11-15(23-3)13-17(19)21/h11,13,21H,4-10,12H2,1-3H3
Calculated Properties
ALogP:
4.050 lipophilicity
TPSA:
72.83 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
5
Rotatable Bonds:
11
Ring Count:
1
(1 aromatic)
Chiral Centers:
0
Fsp³:
0.5789 fraction sp³ carbon
Database Information
Compound ID:
SCS-C006836
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 |
|---|---|---|---|---|
| Antimicrobial | MIC | three bacterial strains, two fungal strains | — Structured numeric value is not available in this record; see the primary reference. | 10.1016/j.phytochem.2008.02.002 Phytochemistry |