SCS-C001726
5-methylbenzene-1,3-diol
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
Aspergillus carneus GXIMD00543
(NA)
Kingdom
Fungi
Phylum
Ascomycota
Class
Eurotiomycetes
Order
Eurotiales
Family
Aspergillaceae
Genus
Aspergillus
Species
Aspergillus carneus
South China Sea
DOI:
10.3390/md22020063
· Marine Drugs
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
124.1 Da
Threshold ≤ 500
ALogP
1.41
Threshold ≤ 5
H-Bond Donors
2
Threshold ≤ 5
H-Bond Acceptors
2
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C7H8O2
Molecular Weight:
124.1400 Da
SMILES:
Cc1cc(O)cc(O)c1
InChIKey:
OIPPWFOQEKKFEE-UHFFFAOYSA-N
InChI:
InChI=1S/C7H8O2/c1-5-2-6(8)4-7(9)3-5/h2-4,8-9H,1H3
Calculated Properties
ALogP:
1.406 lipophilicity
TPSA:
40.46 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
2
Rotatable Bonds:
0
Ring Count:
1
(1 aromatic)
Chiral Centers:
0
Fsp³:
0.1429 fraction sp³ carbon
Database Information
Compound ID:
SCS-C001726
NPClassifier Pathway:
N/A
NPClassifier Superclass:
N/A
NPClassifier Class:
N/A
Glycoside:
No
NPClassifier Status:
No classification
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 | > 100.0 μM | 10.1021/np500885f Journal of Natural Products |