SCS-C000887
2,4-dihydroxy-3,6-dimethylbenzoic 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
Talaromyces sp. SCSIO 41050
(soft coral-derived fungus)
Kingdom
Fungi
Phylum
Ascomycota
Class
Eurotiomycetes
Order
Eurotiales
Family
Trichocomaceae
Genus
Talaromyces
Species
NA
Gaoqiao Mangrove
· 21.573° N, 109.767° E
DOI:
10.3390/md21060327
· Marine Drugs
Drug-likeness (Lipinski Ro5)
Molecular Weight
182.2 Da
Threshold ≤ 500
ALogP
1.41
Threshold ≤ 5
H-Bond Donors
3
Threshold ≤ 5
H-Bond Acceptors
3
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C9H10O4
Molecular Weight:
182.1700 Da
SMILES:
Cc1cc(O)c(C)c(O)c1C(=O)O
InChIKey:
VHNLJRRECIZZPX-UHFFFAOYSA-N
InChI:
InChI=1S/C9H10O4/c1-4-3-6(10)5(2)8(11)7(4)9(12)13/h3,10-11H,1-2H3,(H,12,13)
Calculated Properties
ALogP:
1.413 lipophilicity
TPSA:
77.76 Ų polar surface area
H-Bond Donors:
3
H-Bond Acceptors:
3
Rotatable Bonds:
1
Ring Count:
1
(1 aromatic)
Chiral Centers:
0
Fsp³:
0.2222 fraction sp³ carbon
Database Information
Compound ID:
SCS-C000887
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 |
|---|---|---|---|---|
| Antifungal | MIC | V. dahlia, F. graminearum, F. oxysporum | 50.0 μg/mL | 10.3390/md21060327 Marine Drugs |
| Antibacterial | MIC | S. suis, S. aureus | 50.0–100.0 μg/mL | 10.3390/md21060327 Marine Drugs |