SCS-C006646
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 candidus
(Aspergillus)
Kingdom
Fungi
Phylum
Ascomycota
Class
Eurotiomycetes
Order
Eurotiales
Family
Aspergillaceae
Genus
Aspergillus
Species
Aspergillus candidus
South China Sea
DOI:
10.3390/md22010013
· 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:
354.3580 Da
SMILES:
COc1cc(-c2ccc(O)c(O)c2)c(OC)c(O)c1-c1ccc(O)cc1
InChIKey:
PUBKOOQSNCPDJT-UHFFFAOYSA-N
InChI:
InChI=1S/C20H18O6/c1-25-17-10-14(12-5-8-15(22)16(23)9-12)20(26-2)19(24)18(17)11-3-6-13(21)7-4-11/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-C006646
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 |
|---|---|---|---|---|
| Antitumor | IC50 | K562, BEL-7402, SGC-7901, A549, HeLa cancer cell lines | — Structured numeric value is not available in this record; see the primary reference. | 10.3390/md22010013 Marine Drugs |
| Enzyme inhibition | IC50 | alpha-glucosidase | 12.67–13.77 μM | 10.3390/md22010013 Marine Drugs |