SCS-C001060
methyl (4E,6E)-14,14-dibromotetradeca-4,6,13-trienoate
Pathway: Fatty acids
Superclass: Fatty Acids and Conjugates
Class: Unsaturated 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
Xestospongia testudinaria
(sponge)
Kingdom
Metazoa
Phylum
Porifera
Class
Demospongiae
Order
Haplosclerida
Family
Petrosiidae
Genus
Xestospongia
Species
Xestospongia testudinaria
Weizhou Island
· 20°54′N, 109°06′E
DOI:
10.1080/10286020.2015.1026334
· Journal of Asian Natural Products Research
Drug-likeness (Lipinski Ro5)
Molecular Weight
394.1 Da
Threshold ≤ 500
ALogP
5.63
Threshold ≤ 5
H-Bond Donors
0
Threshold ≤ 5
H-Bond Acceptors
2
Threshold ≤ 10
1 violation (ALogP) — borderline drug-like
Chemical Properties
Molecular Formula:
C15H22Br2O2
Molecular Weight:
394.1470 Da
SMILES:
COC(=O)CC/C=C/C=C/CCCCCC=C(Br)Br
InChIKey:
DSVVSMUXNXAPKT-WJDMQLPWSA-N
InChI:
InChI=1S/C15H22Br2O2/c1-19-15(18)13-11-9-7-5-3-2-4-6-8-10-12-14(16)17/h3,5,7,9,12H,2,4,6,8,10-11,13H2,1H3/b5-3+,9-7+
Calculated Properties
ALogP:
5.634 lipophilicity
TPSA:
26.30 Ų polar surface area
H-Bond Donors:
0
H-Bond Acceptors:
2
Rotatable Bonds:
10
Ring Count:
0
(0 aromatic)
Chiral Centers:
0
Fsp³:
0.5333 fraction sp³ carbon
Database Information
Compound ID:
SCS-C001060
NPClassifier Pathway:
Fatty acids
NPClassifier Superclass:
Fatty Acids and Conjugates
NPClassifier Class:
Unsaturated fatty acids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.