SCS-C000008
Candidusin C
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. ITBBc1
(coral-derived fungus)
Kingdom
Fungi
Phylum
Ascomycota
Class
Eurotiomycetes
Order
Eurotiales
Family
Aspergillaceae
Genus
Aspergillus
Species
NA
Hainan Island
DOI:
10.3390/md22060270
· Marine Drugs
Drug-likeness (Lipinski Ro5)
Molecular Weight
366.4 Da
Threshold ≤ 500
ALogP
4.69
Threshold ≤ 5
H-Bond Donors
2
Threshold ≤ 5
H-Bond Acceptors
6
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C21H18O6
Molecular Weight:
366.4000 Da
SMILES:
COc1ccc(-c2cc(OC)c3c(oc4cc(O)c(O)cc43)c2OC)cc1
InChIKey:
WGKJZQZVJSKRPI-UHFFFAOYSA-N
InChI:
InChI=1S/C21H18O6/c1-24-12-6-4-11(5-7-12)13-9-18(25-2)19-14-8-15(22)16(23)10-17(14)27-21(19)20(13)26-3/h4-10,22-23H,1-3H3
Calculated Properties
ALogP:
4.690 lipophilicity
TPSA:
81.29 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
6
Rotatable Bonds:
4
Ring Count:
4
(4 aromatic)
Chiral Centers:
0
Fsp³:
0.1429 fraction sp³ carbon
Database Information
Compound ID:
SCS-C000008
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 |
|---|---|---|---|---|
| Plant / Agricultural | MIC | Triticum aestivum L., Oryza sativa L. | 20.0 μg/mL | 10.3390/md22060270 Marine Drugs |