SCS-C000377
11-hydroxy-γ-dodecalactone
Pathway: Fatty acids
Superclass: Fatty esters
Class: Lactones
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. TZP-29
(gorgonian-derived fungus)
Kingdom
Fungi
Phylum
Ascomycota
Class
Dothideomycetes
Order
Cladosporiales
Family
Cladosporiaceae
Genus
Cladosporium
Species
NA
South China Sea
DOI:
10.1016/j.bmcl.2015.06.072
· Bioorganic & Medicinal Chemistry Letters
Drug-likeness (Lipinski Ro5)
Molecular Weight
214.3 Da
Threshold ≤ 500
ALogP
2.41
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
3
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C12H22O3
Molecular Weight:
214.3050 Da
SMILES:
C[C@@H](O)CCCCCC[C@@H]1CCC(=O)O1
InChIKey:
UWGTUGZQSDFAIK-GHMZBOCLSA-N
InChI:
InChI=1S/C12H22O3/c1-10(13)6-4-2-3-5-7-11-8-9-12(14)15-11/h10-11,13H,2-9H2,1H3/t10-,11-/m1/s1
Calculated Properties
ALogP:
2.413 lipophilicity
TPSA:
46.53 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
3
Rotatable Bonds:
7
Ring Count:
1
(0 aromatic)
Chiral Centers:
2
Fsp³:
0.9167 fraction sp³ carbon
Database Information
Compound ID:
SCS-C000377
NPClassifier Pathway:
Fatty acids
NPClassifier Superclass:
Fatty esters
NPClassifier Class:
Lactones
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 | IC50 | HepG2 hepatocytes | 7.1 μM | 10.1016/j.bmcl.2015.06.072 Bioorganic & Medicinal Chemistry Letters |