SCS-C001116
hydroxy methoxy trimethylbenzoic acid
Pathway: Shikimates and Phenylpropanoids
Superclass: Phenolic acids (C6-C1)
Class: Simple phenolic acids
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
Phoma sp.
(fungus)
Kingdom
Fungi
Phylum
Ascomycota
Class
Dothideomycetes
Order
Pleosporales
Family
Didymellaceae
Genus
Phoma
Species
NA
Beibu Gulf
DOI:
10.1016/j.fitote.2019.104369
· Fitoterapia
Drug-likeness (Lipinski Ro5)
Molecular Weight
196.2 Da
Threshold ≤ 500
ALogP
1.72
Threshold ≤ 5
H-Bond Donors
2
Threshold ≤ 5
H-Bond Acceptors
3
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C10H12O4
Molecular Weight:
196.2020 Da
SMILES:
COc1c(C)cc(C(=O)O)c(C)c1O
InChIKey:
MKIOHRAZNYOJHX-UHFFFAOYSA-N
InChI:
InChI=1S/C10H12O4/c1-5-4-7(10(12)13)6(2)8(11)9(5)14-3/h4,11H,1-3H3,(H,12,13)
Calculated Properties
ALogP:
1.716 lipophilicity
TPSA:
66.76 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
3
Rotatable Bonds:
2
Ring Count:
1
(1 aromatic)
Chiral Centers:
0
Fsp³:
0.3000 fraction sp³ carbon
Database Information
Compound ID:
SCS-C001116
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 | — | Bacillus subtilis | 5.3 μg/mL | 10.1016/j.fitote.2019.104369 Fitoterapia |
| Antifungal | — | Candida albicans | 2.6 μg/mL | 10.1016/j.fitote.2019.104369 Fitoterapia |
| Enzyme inhibition | — | α-glucosidase | 53.3 μM | 10.1016/j.fitote.2019.104369 Fitoterapia |