SCS-C001089
(6Z,9Z,12Z,15Z)-1-bromooctadeca-6,9,12,15-tetraen-3-one
Pathway: Fatty acids
Superclass: Fatty acyls
Chemical Structure
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3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.
Source Information
Haliclona sp.
(sponge)
Kingdom
Metazoa
Phylum
Porifera
Class
Demospongiae
Order
Haplosclerida
Family
Chalinidae
Genus
Haliclona
Species
NA
Guangxi coast
DOI:
10.1080/10286020.2014.985769
· Journal of Asian Natural Products Research
Drug-likeness (Lipinski Ro5)
Molecular Weight
353.3 Da
Threshold ≤ 500
ALogP
6.32
Threshold ≤ 5
H-Bond Donors
0
Threshold ≤ 5
H-Bond Acceptors
1
Threshold ≤ 10
1 violation (ALogP) — borderline drug-like
Chemical Properties
Molecular Formula:
C19H29BrO
Molecular Weight:
353.3440 Da
SMILES:
CC/C=C/C/C=C/C/C=C/C/C=C/CCCC(=O)CCBr
InChIKey:
OBZJKRHIKPCRAL-GFRMADBLSA-N
InChI:
InChI=1S/C19H29BrO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19(21)17-18-20/h3-4,6-7,9-10,12-13H,2,5,8,11,14-18H2,1H3/b4-3+,7-6+,10-9+,13-12+
Calculated Properties
ALogP:
6.316 lipophilicity
TPSA:
17.07 Ų polar surface area
H-Bond Donors:
0
H-Bond Acceptors:
1
Rotatable Bonds:
13
Ring Count:
0
(0 aromatic)
Chiral Centers:
0
Fsp³:
0.5263 fraction sp³ carbon
Database Information
Compound ID:
SCS-C001089
NPClassifier Pathway:
Fatty acids
NPClassifier Superclass:
Fatty acyls
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.