SCS-C001077
methyl (E,13R,14R)-14,18-dibromo-13-hydroxyoctadec-17-en-5,7,15-triynoate
Pathway: Fatty acids
Superclass: Fatty Acids and Conjugates
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
458.2 Da
Threshold ≤ 500
ALogP
3.93
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
3
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C19H22Br2O3
Molecular Weight:
458.1900 Da
SMILES:
COC(=O)CCCC#CC#CCCCCC(O)C(Br)C#CC=CBr
InChIKey:
FDCPNRDPYOQPJY-UHFFFAOYSA-N
InChI:
InChI=1S/C19H22Br2O3/c1-24-19(23)15-10-8-6-4-2-3-5-7-9-14-18(22)17(21)13-11-12-16-20/h12,16-18,22H,5,7-10,14-15H2,1H3
Calculated Properties
ALogP:
3.933 lipophilicity
TPSA:
46.53 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
3
Rotatable Bonds:
8
Ring Count:
0
(0 aromatic)
Chiral Centers:
2
Fsp³:
0.5263 fraction sp³ carbon
Database Information
Compound ID:
SCS-C001077
NPClassifier Pathway:
Fatty acids
NPClassifier Superclass:
Fatty Acids and Conjugates
NPClassifier Class:
N/A
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.