SCS-C001723
6'-methyl-[1,1'-biphenyl]-3,3',4',5-tetraol
Pathway: Shikimates and Phenylpropanoids
Chemical Structure
![Structure of 6'-methyl-[1,1'-biphenyl]-3,3',4',5-tetraol](/scsmarinenp/static/images/structures/SCS-C001723.png)
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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
Penicillium sp. HN29-3B1
(soft coral-derived fungus)
Kingdom
Fungi
Phylum
Ascomycota
Class
Eurotiomycetes
Order
Eurotiales
Family
Aspergillaceae
Genus
Penicillium
Species
NA
Dongzhaigang Mangrove National Nature Reserve
DOI:
10.1021/np500885f
· Journal of Natural Products
Drug-likeness (Lipinski Ro5)
Molecular Weight
232.2 Da
Threshold ≤ 500
ALogP
2.48
Threshold ≤ 5
H-Bond Donors
4
Threshold ≤ 5
H-Bond Acceptors
4
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C13H12O4
Molecular Weight:
232.2300 Da
SMILES:
Cc1cc(O)c(O)cc1-c1cc(O)cc(O)c1
InChIKey:
WSCNWLJTILDSLU-UHFFFAOYSA-N
InChI:
InChI=1S/C13H12O4/c1-7-2-12(16)13(17)6-11(7)8-3-9(14)5-10(15)4-8/h2-6,14-17H,1H3
Calculated Properties
ALogP:
2.484 lipophilicity
TPSA:
80.92 Ų polar surface area
H-Bond Donors:
4
H-Bond Acceptors:
4
Rotatable Bonds:
1
Ring Count:
2
(2 aromatic)
Chiral Centers:
0
Fsp³:
0.0769 fraction sp³ carbon
Database Information
Compound ID:
SCS-C001723
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 |
|---|---|---|---|---|
| Enzyme inhibition | IC50 | α-glucosidase | 2.2 ± 0.1 μM | 10.1021/np500885f Journal of Natural Products |