SCS-C006315
Cladosporol I
Pathway: Polyketides
Superclass: Naphthalenes
Class: Bisnaphthalenes
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
338.4 Da
Threshold ≤ 500
ALogP
3.22
Threshold ≤ 5
H-Bond Donors
3
Threshold ≤ 5
H-Bond Acceptors
5
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C20H18O5
Molecular Weight:
338.3590 Da
SMILES:
O=C1CC[C@@H](c2ccc(O)c3c2[C@@H](O)CCC3=O)c2cccc(O)c21
InChIKey:
PWEMTOVASYTANY-BMIGLBTASA-N
InChI:
InChI=1S/C20H18O5/c21-13-3-1-2-11-10(4-6-14(22)18(11)13)12-5-7-16(24)20-17(25)9-8-15(23)19(12)20/h1-3,5,7,10,15,21,23-24H,4,6,8-9H2/t10-,15+/m1/s1
Calculated Properties
ALogP:
3.216 lipophilicity
TPSA:
94.83 Ų polar surface area
H-Bond Donors:
3
H-Bond Acceptors:
5
Rotatable Bonds:
1
Ring Count:
4
(2 aromatic)
Chiral Centers:
2
Fsp³:
0.3000 fraction sp³ carbon
Database Information
Compound ID:
SCS-C006315
NPClassifier Pathway:
Polyketides
NPClassifier Superclass:
Naphthalenes
NPClassifier Class:
Bisnaphthalenes
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 |