SCS-C006831
18-bromooctadeca-(9E,17E)-diene-5,7,15-triynoic acid
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
South China Sea
· 7-10 m
DOI:
10.1016/j.chemphyslip.2011.08.002
· Chemistry and Physics of Lipids
Drug-likeness (Lipinski Ro5)
Molecular Weight
347.3 Da
Threshold ≤ 500
ALogP
4.28
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:
C18H19BrO2
Molecular Weight:
347.2520 Da
SMILES:
O=C(O)CCCC#CC#C/C=C/CCCCC#C/C=C/Br
InChIKey:
FBQBLKRYQBDOAU-UUUWWEMDSA-N
InChI:
InChI=1S/C18H19BrO2/c19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(20)21/h1-2,15,17H,3,5,7,9,12,14,16H2,(H,20,21)/b2-1+,17-15+
Calculated Properties
ALogP:
4.277 lipophilicity
TPSA:
37.30 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
1
Rotatable Bonds:
7
Ring Count:
0
(0 aromatic)
Chiral Centers:
0
Fsp³:
0.3889 fraction sp³ carbon
Database Information
Compound ID:
SCS-C006831
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.