SCS-C002253
(2E,4E)-4,6-dimethyl-2,4-octadienoic acid
Pathway: Fatty acids
Superclass: Fatty Acids and Conjugates
Class: Branched fatty acids
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
Penicillium sp.
(soft coral-derived fungus)
Kingdom
Fungi
Phylum
Ascomycota
Class
Eurotiomycetes
Order
Eurotiales
Family
Aspergillaceae
Genus
Penicillium
Species
NA
Zhanjiang
Study on the Secondary Metabolites of Two Fungi from the South China Sea.
Drug-likeness (Lipinski Ro5)
Molecular Weight
166.3 Da
Threshold ≤ 500
ALogP
3.61
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
1
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C11H18O
Molecular Weight:
166.2640 Da
SMILES:
C=C(O)/C=C/C(C)=C/[C@@H](C)CC
InChIKey:
URPPQOGBYMEFOK-WRKIEBKXSA-N
InChI:
InChI=1S/C11H18O/c1-5-9(2)8-10(3)6-7-11(4)12/h6-9,12H,4-5H2,1-3H3/b7-6+,10-8+/t9-/m0/s1
Calculated Properties
ALogP:
3.607 lipophilicity
TPSA:
20.23 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
1
Rotatable Bonds:
4
Ring Count:
0
(0 aromatic)
Chiral Centers:
1
Fsp³:
0.4545 fraction sp³ carbon
Database Information
Compound ID:
SCS-C002253
NPClassifier Pathway:
Fatty acids
NPClassifier Superclass:
Fatty Acids and Conjugates
NPClassifier Class:
Branched fatty acids
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 |
|---|---|---|---|---|
| Enzyme inhibition | inhibition | DNA topoisomerase I | inhibition | — |