SCS-C001604
asperterphenyl H
Pathway: Shikimates and Phenylpropanoids
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
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
402.4 Da
Threshold ≤ 500
ALogP
2.27
Threshold ≤ 5
H-Bond Donors
4
Threshold ≤ 5
H-Bond Acceptors
8
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C20H18O9
Molecular Weight:
402.3550 Da
SMILES:
COc1cc(-c2ccc(O)c(O)c2)c(OC)c(O)c1C1=CC(=O)OC1CC(=O)O
InChIKey:
FQPOBBQXJCFMMG-UHFFFAOYSA-N
InChI:
InChI=1S/C20H18O9/c1-27-15-6-10(9-3-4-12(21)13(22)5-9)20(28-2)19(26)18(15)11-7-17(25)29-14(11)8-16(23)24/h3-7,14,21-22,26H,8H2,1-2H3,(H,23,24)
Calculated Properties
ALogP:
2.271 lipophilicity
TPSA:
142.75 Ų polar surface area
H-Bond Donors:
4
H-Bond Acceptors:
8
Rotatable Bonds:
6
Ring Count:
3
(2 aromatic)
Chiral Centers:
1
Fsp³:
0.2000 fraction sp³ carbon
Database Information
Compound ID:
SCS-C001604
NPClassifier Pathway:
Shikimates and Phenylpropanoids
NPClassifier Superclass:
N/A
NPClassifier Class:
N/A
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 |
|---|---|---|---|---|
| Antiviral | IC50 | Neuraminidase | 6.63 ± 2.09 μM | 10.1016/j.bioorg.2023.106357 Bioorganic Chemistry |
| Antiviral | IC50 | Neuraminidase | 6.3 ± 2.29 μM | 10.1016/j.bioorg.2023.106357 Bioorganic Chemistry |