SCS-C005352
(8E,12Z,15Z)-10-hydroxy-8,12,15-trien-4,6-diynoic 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
Caulerpa racemosa
(NA)
Kingdom
Viridiplantae
Phylum
Chlorophyta
Class
Ulvophyceae
Order
Bryopsidales
Family
Caulerpaceae
Genus
Caulerpa
Species
Caulerpa racemosa
Zhanjiang
DOI:
10.1016/j.bse.2011.08.014
· Biochemical Systematics and Ecology
Drug-likeness (Lipinski Ro5)
Molecular Weight
286.4 Da
Threshold ≤ 500
ALogP
3.08
Threshold ≤ 5
H-Bond Donors
2
Threshold ≤ 5
H-Bond Acceptors
2
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C18H22O3
Molecular Weight:
286.3700 Da
SMILES:
CC/C=C\C/C=C\CC(O)/C=C/C#CC#CCCC(=O)O
InChIKey:
YLGNGINXOXSJGS-STYPZPEKSA-N
InChI:
InChI=1S/C18H22O3/c1-2-3-4-5-8-11-14-17(19)15-12-9-6-7-10-13-16-18(20)21/h3-4,8,11-12,15,17,19H,2,5,13-14,16H2,1H3,(H,20,21)/b4-3-,11-8-,15-12+
Calculated Properties
ALogP:
3.078 lipophilicity
TPSA:
57.53 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
2
Rotatable Bonds:
8
Ring Count:
0
(0 aromatic)
Chiral Centers:
1
Fsp³:
0.3889 fraction sp³ carbon
Database Information
Compound ID:
SCS-C005352
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.