SCS-C004456
3,7,11-trimethyl-2,6,10-triene-1,14-tetradecyl dioic acid
Pathway: Fatty acids
Superclass: Fatty Acids and Conjugates
Class: Dicarboxylic 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
Streptomyces somaliensis
(NA)
Kingdom
Bacillati
Phylum
Actinomycetota
Class
Actinomycetes
Order
Kitasatosporales
Family
Streptomycetaceae
Genus
Streptomyces
Species
Streptomyces somaliensis
South China Sea
DOI:
10.3390/md14100184
· Marine Drugs
Drug-likeness (Lipinski Ro5)
Molecular Weight
294.4 Da
Threshold ≤ 500
ALogP
4.34
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:
C17H26O4
Molecular Weight:
294.3910 Da
SMILES:
C/C(=C\CC/C(C)=C/C(=O)O)CC/C=C(\C)CCC(=O)O
InChIKey:
RJKAXYAKLYOYFP-NCVGSHPJSA-N
InChI:
InChI=1S/C17H26O4/c1-13(7-5-9-15(3)12-17(20)21)6-4-8-14(2)10-11-16(18)19/h7-8,12H,4-6,9-11H2,1-3H3,(H,18,19)(H,20,21)/b13-7+,14-8+,15-12+
Calculated Properties
ALogP:
4.335 lipophilicity
TPSA:
74.60 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
2
Rotatable Bonds:
10
Ring Count:
0
(0 aromatic)
Chiral Centers:
0
Fsp³:
0.5294 fraction sp³ carbon
Database Information
Compound ID:
SCS-C004456
NPClassifier Pathway:
Fatty acids
NPClassifier Superclass:
Fatty Acids and Conjugates
NPClassifier Class:
Dicarboxylic acids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.