SCS-C001607
asperterphenyl K
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
406.5 Da
Threshold ≤ 500
ALogP
5.79
Threshold ≤ 5
H-Bond Donors
2
Threshold ≤ 5
H-Bond Acceptors
5
Threshold ≤ 10
1 violation (ALogP) — borderline drug-like
Chemical Properties
Molecular Formula:
C25H26O5
Molecular Weight:
406.4700 Da
SMILES:
COc1cc(-c2ccc(O)cc2)c(OC)c(O)c1-c1ccc(OCC=C(C)C)cc1
InChIKey:
SQFAXYKGTIOLOW-UHFFFAOYSA-N
InChI:
InChI=1S/C25H26O5/c1-16(2)13-14-30-20-11-7-18(8-12-20)23-22(28-3)15-21(25(29-4)24(23)27)17-5-9-19(26)10-6-17/h5-13,15,26-27H,14H2,1-4H3
Calculated Properties
ALogP:
5.794 lipophilicity
TPSA:
68.15 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
5
Rotatable Bonds:
7
Ring Count:
3
(3 aromatic)
Chiral Centers:
0
Fsp³:
0.2000 fraction sp³ carbon
Database Information
Compound ID:
SCS-C001607
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 |