SCS-C000633
cladosporiumin C
Pathway: Polyketides
Chemical Structure
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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. SCSIO z0025
(gorgonian-derived fungus)
Kingdom
Fungi
Phylum
Ascomycota
Class
Dothideomycetes
Order
Cladosporiales
Family
Cladosporiaceae
Genus
Cladosporium
Species
NA
South China Sea
DOI:
10.1016/j.tet.2018.04.010
· Tetrahedron
Drug-likeness (Lipinski Ro5)
Molecular Weight
349.4 Da
Threshold ≤ 500
ALogP
2.02
Threshold ≤ 5
H-Bond Donors
2
Threshold ≤ 5
H-Bond Acceptors
5
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C19H27NO5
Molecular Weight:
349.4000 Da
SMILES:
CC(C)=C1NC(=O)[C@@](C/C=C/CC(C)O)([C@H]2CC(=O)O[C@H](C)C2)C1=O
InChIKey:
IIYKLCYWWXLYAF-KOGDREQUSA-N
InChI:
InChI=1S/C19H27NO5/c1-11(2)16-17(23)19(18(24)20-16,8-6-5-7-12(3)21)14-9-13(4)25-15(22)10-14/h5-6,12-14,21H,7-10H2,1-4H3,(H,20,24)/b6-5+/t12?,13-,14-,19+/m1/s1
Calculated Properties
ALogP:
2.025 lipophilicity
TPSA:
92.70 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
5
Rotatable Bonds:
5
Ring Count:
2
(0 aromatic)
Chiral Centers:
4
Fsp³:
0.6316 fraction sp³ carbon
Database Information
Compound ID:
SCS-C000633
NPClassifier Pathway:
Polyketides
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 |
|---|---|---|---|---|
| Antitumor | — | human breast tumor cell lines | — Structured numeric value is not available in this record; see the primary reference. | 10.1016/j.tet.2018.04.010 Tetrahedron |