SCS-C006694
cnidimol I
Pathway: Polyketides
Superclass: Chromanes
Class: Chromones
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 versicolor
(coral-associated fungus)
Kingdom
Fungi
Phylum
Ascomycota
Class
Eurotiomycetes
Order
Eurotiales
Family
Aspergillaceae
Genus
Aspergillus
Species
Aspergillus versicolor
South China Sea
DOI:
10.3390/md23110429
· Marine Drugs
Drug-likeness (Lipinski Ro5)
Molecular Weight
276.2 Da
Threshold ≤ 500
ALogP
1.80
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:
C14H12O6
Molecular Weight:
276.2440 Da
SMILES:
COC1(C)OC(=O)c2cc3oc(C)cc(=O)c3c(O)c21
InChIKey:
NXRNZYFLMYFACV-UHFFFAOYSA-N
InChI:
InChI=1S/C14H12O6/c1-6-4-8(15)10-9(19-6)5-7-11(12(10)16)14(2,18-3)20-13(7)17/h4-5,16H,1-3H3
Calculated Properties
ALogP:
1.796 lipophilicity
TPSA:
85.97 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
6
Rotatable Bonds:
1
Ring Count:
3
(2 aromatic)
Chiral Centers:
1
Fsp³:
0.2857 fraction sp³ carbon
Database Information
Compound ID:
SCS-C006694
NPClassifier Pathway:
Polyketides
NPClassifier Superclass:
Chromanes
NPClassifier Class:
Chromones
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 |
|---|---|---|---|---|
| Anti-inflammatory | inhibitory activity | LPS-induced NF-κB pathway | All of the compounds were tested for their inhibitory activities of LPS-induced NF-κB activation in RAW264.7 cells. Compounds 6–8 exhibited inhibition... | 10.3390/md23110429 Marine Drugs |