SCS-C001613
candidusin A
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
352.3 Da
Threshold ≤ 500
ALogP
4.39
Threshold ≤ 5
H-Bond Donors
3
Threshold ≤ 5
H-Bond Acceptors
6
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C20H16O6
Molecular Weight:
352.3000 Da
SMILES:
COc1c(-c2ccc(O)cc2)cc(OC)c2c1oc1cc(O)c(O)cc12
InChIKey:
LMJVXQOOTLMXHB-UHFFFAOYSA-N
InChI:
InChI=1S/C20H16O6/c1-24-17-8-12(10-3-5-11(21)6-4-10)19(25-2)20-18(17)13-7-14(22)15(23)9-16(13)26-20/h3-9,21-23H,1-2H3
Calculated Properties
ALogP:
4.387 lipophilicity
TPSA:
92.29 Ų polar surface area
H-Bond Donors:
3
H-Bond Acceptors:
6
Rotatable Bonds:
3
Ring Count:
4
(4 aromatic)
Chiral Centers:
0
Fsp³:
0.1000 fraction sp³ carbon
Database Information
Compound ID:
SCS-C001613
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 |
|---|---|---|---|---|
| Antiviral | IC50 | Anti-H1N1 | 7.0 ± 1.22 μM | 10.1016/j.bioorg.2023.106357 Bioorganic Chemistry |