SCS-C001075
methyl (E)-18-bromooctadec-17-en-5,7,15-triynoate
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:
10.1016/j.ejmech.2014.04.003
· European Journal of Medicinal Chemistry
Drug-likeness (Lipinski Ro5)
Molecular Weight
363.3 Da
Threshold ≤ 500
ALogP
4.59
Threshold ≤ 5
H-Bond Donors
0
Threshold ≤ 5
H-Bond Acceptors
2
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C19H23BrO2
Molecular Weight:
363.3000 Da
SMILES:
COC(=O)CCCC#CC#CCCCCCCC#C/C=C/Br
InChIKey:
MVCJGXSDCQYJLT-FBMGVBCBSA-N
InChI:
InChI=1S/C19H23BrO2/c1-22-19(21)17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-20/h16,18H,2-4,6,8,10,13,15,17H2,1H3/b18-16+
Calculated Properties
ALogP:
4.589 lipophilicity
TPSA:
26.30 Ų polar surface area
H-Bond Donors:
0
H-Bond Acceptors:
2
Rotatable Bonds:
8
Ring Count:
0
(0 aromatic)
Chiral Centers:
0
Fsp³:
0.5263 fraction sp³ carbon
Database Information
Compound ID:
SCS-C001075
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.