SCS-C007949
terferol
Pathway: Shikimates and Phenylpropanoids
Superclass: Terphenyls
Class: p-Terphenyls
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
Talaromyces sp. SCSIO 41412
(soft coral-derived fungus)
Kingdom
Fungi
Phylum
Ascomycota
Class
Eurotiomycetes
Order
Eurotiales
Family
Trichocomaceae
Genus
Talaromyces
Species
NA
South China Sea
DOI:
10.1021/acs.jnatprod.4c00422
· Journal of Natural Products
Drug-likeness (Lipinski Ro5)
Molecular Weight
292.3 Da
Threshold ≤ 500
ALogP
4.44
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:
C19H16O3
Molecular Weight:
292.3340 Da
SMILES:
COc1cc(-c2ccccc2)c(O)c(O)c1-c1ccccc1
InChIKey:
HMCUGCPHZLJKMS-UHFFFAOYSA-N
InChI:
InChI=1S/C19H16O3/c1-22-16-12-15(13-8-4-2-5-9-13)18(20)19(21)17(16)14-10-6-3-7-11-14/h2-12,20-21H,1H3
Calculated Properties
ALogP:
4.440 lipophilicity
TPSA:
49.69 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
3
Rotatable Bonds:
3
Ring Count:
3
(3 aromatic)
Chiral Centers:
0
Fsp³:
0.0526 fraction sp³ carbon
Database Information
Compound ID:
SCS-C007949
NPClassifier Pathway:
Shikimates and Phenylpropanoids
NPClassifier Superclass:
Terphenyls
NPClassifier Class:
p-Terphenyls
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 | phosphodiesterase 4 (PDE4) | — Structured numeric value is not available in this record; see the primary reference. | 10.1021/acs.jnatprod.4c00422 Journal of Natural Products |