SCS-C001546
5′-methoxy-6-methyl-biphenyl-3,4,3′-triol
Pathway: Shikimates and Phenylpropanoids
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
Alternaria sp. SCSIO S02F49
(mangrove endophytic fungus)
Kingdom
Fungi
Phylum
Ascomycota
Class
Dothideomycetes
Order
Pleosporales
Family
Pleosporaceae
Genus
Alternaria
Species
NA
Xuwen
DOI:
10.3390/molecules23112844
· Molecules
Talaromyces mangshanicus
(NA)
Kingdom
Fungi
Phylum
Ascomycota
Class
Eurotiomycetes
Order
Eurotiales
Family
Trichocomaceae
Genus
Talaromyces
Species
Talaromyces mangshanicus
South China Sea
DOI:
10.3390/md20020079
· Marine Drugs
Drug-likeness (Lipinski Ro5)
Molecular Weight
246.3 Da
Threshold ≤ 500
ALogP
2.79
Threshold ≤ 5
H-Bond Donors
3
Threshold ≤ 5
H-Bond Acceptors
4
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C14H14O4
Molecular Weight:
246.2600 Da
SMILES:
COc1cc(O)cc(-c2cc(O)c(O)cc2C)c1
InChIKey:
NCTRHBFZGHYHRN-UHFFFAOYSA-N
InChI:
InChI=1S/C14H14O4/c1-8-3-13(16)14(17)7-12(8)9-4-10(15)6-11(5-9)18-2/h3-7,15-17H,1-2H3
Calculated Properties
ALogP:
2.787 lipophilicity
TPSA:
69.92 Ų polar surface area
H-Bond Donors:
3
H-Bond Acceptors:
4
Rotatable Bonds:
2
Ring Count:
2
(2 aromatic)
Chiral Centers:
0
Fsp³:
0.1429 fraction sp³ carbon
Database Information
Compound ID:
SCS-C001546
NPClassifier Pathway:
Shikimates and Phenylpropanoids
NPClassifier Superclass:
N/A
NPClassifier Class:
N/A
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 |
|---|---|---|---|---|
| Antioxidant | — | DPPH free radical | 100.6 ± 0.025 μM | 10.3390/molecules23112844 Molecules |
| Antibacterial | MIC | Staphylococcus aureus | 50.0 μg/mL | 10.3390/md20020079 Marine Drugs |
| Anti-inflammatory | — | COX-6 enzyme | 0.08 ± 0.08 μM | 10.3390/molecules23112844 Molecules |