SCS-C000007
3-Hydroxyterphenyllin
Pathway: Shikimates and Phenylpropanoids
Superclass: Terphenyls
Class: p-Terphenyls
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
Aspergillus sp. ITBBc1
(coral-derived fungus)
Kingdom
Fungi
Phylum
Ascomycota
Class
Eurotiomycetes
Order
Eurotiales
Family
Aspergillaceae
Genus
Aspergillus
Species
NA
Hainan Island
DOI:
10.3390/md22060270
· Marine Drugs
Drug-likeness (Lipinski Ro5)
Molecular Weight
354.4 Da
Threshold ≤ 500
ALogP
3.86
Threshold ≤ 5
H-Bond Donors
4
Threshold ≤ 5
H-Bond Acceptors
6
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C20H18O6
Molecular Weight:
354.4000 Da
SMILES:
COc1cc(-c2ccc(O)cc2)c(OC)c(O)c1-c1ccc(O)c(O)c1
InChIKey:
YLSPFNUVVOKJDF-UHFFFAOYSA-N
InChI:
InChI=1S/C20H18O6/c1-25-17-10-14(11-3-6-13(21)7-4-11)20(26-2)19(24)18(17)12-5-8-15(22)16(23)9-12/h3-10,21-24H,1-2H3
Calculated Properties
ALogP:
3.860 lipophilicity
TPSA:
99.38 Ų polar surface area
H-Bond Donors:
4
H-Bond Acceptors:
6
Rotatable Bonds:
4
Ring Count:
3
(3 aromatic)
Chiral Centers:
0
Fsp³:
0.1000 fraction sp³ carbon
Database Information
Compound ID:
SCS-C000007
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 |
|---|---|---|---|---|
| Plant / Agricultural | MIC | Triticum aestivum L. | 20.0 μg/mL | 10.3390/md22060270 Marine Drugs |
| Plant / Agricultural | MIC | Oryza sativa L. | 20.0 μg/mL | 10.3390/md22060270 Marine Drugs |