SCS-C006311
Altertoxin IX
Pathway: Shikimates and Phenylpropanoids
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
Cladosporium sp. KFD33
(gorgonian-derived fungus)
Kingdom
Fungi
Phylum
Ascomycota
Class
Dothideomycetes
Order
Cladosporiales
Family
Cladosporiaceae
Genus
Cladosporium
Species
NA
South China Sea
DOI:
10.3390/md18010067
· Marine Drugs
Drug-likeness (Lipinski Ro5)
Molecular Weight
290.4 Da
Threshold ≤ 500
ALogP
4.17
Threshold ≤ 5
H-Bond Donors
2
Threshold ≤ 5
H-Bond Acceptors
2
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C20H18O2
Molecular Weight:
290.3620 Da
SMILES:
Oc1ccc2c3c1CCCc3c1c3c(cccc32)C(O)CC1
InChIKey:
GVTNCLLILDBBLI-UHFFFAOYSA-N
InChI:
InChI=1S/C20H18O2/c21-17-9-8-14-12-4-2-6-16-18(22)10-7-13(20(12)16)11-3-1-5-15(17)19(11)14/h1,3,5,7,10,17,21-22H,2,4,6,8-9H2
Calculated Properties
ALogP:
4.167 lipophilicity
TPSA:
40.46 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
2
Rotatable Bonds:
0
Ring Count:
5
(3 aromatic)
Chiral Centers:
1
Fsp³:
0.3000 fraction sp³ carbon
Database Information
Compound ID:
SCS-C006311
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 |
|---|---|---|---|---|
| Antivirulence / Quorum sensing | MIC | quorum sensing system of Chromobacterium violaceum CV026 | 30.0 μg/well | 10.3390/md18010067 Marine Drugs |