SCS-C001605
asperterphenyl I
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. SCSIO 41315
(coral-derived fungus)
Original source name: Aspergillus sp. SCSIO41315
Kingdom
Fungi
Phylum
Ascomycota
Class
Eurotiomycetes
Order
Eurotiales
Family
Aspergillaceae
Genus
Aspergillus
Species
NA
Weizhou Island
DOI:
10.1016/j.bioorg.2023.106357
· Bioorganic Chemistry
Drug-likeness (Lipinski Ro5)
Molecular Weight
390.5 Da
Threshold ≤ 500
ALogP
6.09
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
4
Threshold ≤ 10
1 violation (ALogP) — borderline drug-like
Chemical Properties
Molecular Formula:
C25H26O4
Molecular Weight:
390.4700 Da
SMILES:
COc1cc(-c2ccccc2)c(OC)c(O)c1-c1ccc(OCC=C(C)C)cc1
InChIKey:
VRGKLIMCJFLMCT-UHFFFAOYSA-N
InChI:
InChI=1S/C25H26O4/c1-17(2)14-15-29-20-12-10-19(11-13-20)23-22(27-3)16-21(25(28-4)24(23)26)18-8-6-5-7-9-18/h5-14,16,26H,15H2,1-4H3
Calculated Properties
ALogP:
6.088 lipophilicity
TPSA:
47.92 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
4
Rotatable Bonds:
7
Ring Count:
3
(3 aromatic)
Chiral Centers:
0
Fsp³:
0.2000 fraction sp³ carbon
Database Information
Compound ID:
SCS-C001605
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 | — | Cancer cell lines | Cytotoxic activity | 10.1016/j.bioorg.2023.106357 Bioorganic Chemistry |