SCS-C002461
methyl (all-Z)-eicosa-5,8,11,14-tetraenoate
Pathway: Fatty acids
Superclass: Eicosanoids
Class: Other Eicosanoids
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
Muricella sibogae
(gorgonian)
Kingdom
Metazoa
Phylum
Cnidaria
Class
Anthozoa
Order
Malacalcyonacea
Family
Anthogorgiidae
Genus
Muricella
Species
Muricella sibogae
Weizhou Island
· -15~-30m
Chinese Journal of Marine Drugs, 2016, 35(1), 65-68.
Drug-likeness (Lipinski Ro5)
Molecular Weight
318.3 Da
Threshold ≤ 500
ALogP
6.31
Threshold ≤ 5
H-Bond Donors
0
Threshold ≤ 5
H-Bond Acceptors
2
Threshold ≤ 10
1 violation (ALogP) — borderline drug-like
Chemical Properties
Molecular Formula:
C21H34O2
Molecular Weight:
318.2600 Da
SMILES:
CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC
InChIKey:
OFIDNKMQBYGNIW-ZKWNWVNESA-N
InChI:
InChI=1S/C21H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23-2/h7-8,10-11,13-14,16-17H,3-6,9,12,15,18-20H2,1-2H3/b8-7-,11-10-,14-13-,17-16-
Calculated Properties
ALogP:
6.305 lipophilicity
TPSA:
26.30 Ų polar surface area
H-Bond Donors:
0
H-Bond Acceptors:
2
Rotatable Bonds:
14
Ring Count:
0
(0 aromatic)
Chiral Centers:
0
Fsp³:
0.5714 fraction sp³ carbon
Database Information
Compound ID:
SCS-C002461
NPClassifier Pathway:
Fatty acids
NPClassifier Superclass:
Eicosanoids
NPClassifier Class:
Other Eicosanoids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.