SCS-C005881
4,5-dimethoxycandidusin 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. c1
(coral-derived fungus)
Kingdom
Fungi
Phylum
Ascomycota
Class
Eurotiomycetes
Order
Eurotiales
Family
Aspergillaceae
Genus
Aspergillus
Species
NA
South China Sea
DOI:
10.3389/fphar.2024.1320040
· Frontiers in Pharmacology
Drug-likeness (Lipinski Ro5)
Molecular Weight
380.4 Da
Threshold ≤ 500
ALogP
4.99
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
6
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C22H20O6
Molecular Weight:
380.3960 Da
SMILES:
COc1cc2oc3c(OC)c(-c4ccc(O)cc4)cc(OC)c3c2cc1OC
InChIKey:
OJQIDWPCCSBILH-UHFFFAOYSA-N
InChI:
InChI=1S/C22H20O6/c1-24-17-10-15-16(11-18(17)25-2)28-22-20(15)19(26-3)9-14(21(22)27-4)12-5-7-13(23)8-6-12/h5-11,23H,1-4H3
Calculated Properties
ALogP:
4.993 lipophilicity
TPSA:
70.29 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
6
Rotatable Bonds:
5
Ring Count:
4
(4 aromatic)
Chiral Centers:
0
Fsp³:
0.1818 fraction sp³ carbon
Database Information
Compound ID:
SCS-C005881
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 |
|---|---|---|---|---|
| Enzyme inhibition | IC50 | PLA2 enzymatic activity inhibition | 15.2 μM | 10.3389/fphar.2024.1320040 Frontiers in Pharmacology |
| Enzyme inhibition | inhibition | PLA2 enzymatic activity inhibition | IC50 = 15.2 umol/L (PLA2 enzymatic activity inhibition) | 10.3389/fphar.2024.1320040 Frontiers in Pharmacology |