Molecule

(Z,2E,4E,6E)-N-[(3E)-5-[(3-methylbutanoyl)oxy]pent-3-en-1-yl]-7-(thiophen-2-yl)hepta-2,4,6-trienimidic acid

AlkaPlorer ID: AK318924

Synonym: None

IUPAC Name: [(Z)-5-[[(2E,4E,6E)-7-thiophen-2-ylhepta-2,4,6-trienoyl]amino]pent-2-enyl] 3-methylbutanoate

Structure

SMILES: CC(C)CC(=O)OC/C=C\CCN=C(O)/C=C/C=C/C=C/C1=CC=CS1

InChI: InChI=1S/C21H27NO3S/c1-18(2)17-21(24)25-15-9-5-8-14-22-20(23)13-7-4-3-6-11-19-12-10-16-26-19/h3-7,9-13,16,18H,8,14-15,17H2,1-2H3,(H,22,23)/b4-3+,9-5-,11-6+,13-7+

InChIKey: UXKHBPOYZOPFIH-MKAYIHSVSA-N

Reference

N-Alkyl dien- and trienamides from the roots of Otanthus maritimus with binding affinity for opioid and cannabinoid receptors

PubChem CID: 72696081

LOTUS: LTS0171233

NPASS: NPC190955

Source

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
Crotalaria mitchellii	Crotalaria	Fabaceae	Fabales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Cladrastis kentukea	Cladrastis	Fabaceae	Fabales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Saccharothrix mutabilis	Saccharothrix	Pseudonocardiaceae	Pseudonocardiales	Actinomycetes	Actinomycetota	None	Bacteria
Polypodium vulgare	Polypodium	Polypodiaceae	Polypodiales	Polypodiopsida	Streptophyta	Viridiplantae	Eukaryota
Dracaena ombet	Dracaena	Asparagaceae	Asparagales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Sinularia leptoclados	Sinularia	Sinulariidae	Malacalcyonacea	Anthozoa	Cnidaria	Metazoa	Eukaryota
Clerodendrum cyrtophyllum	Clerodendrum	Lamiaceae	Lamiales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Otanthus maritimus	Otanthus	Asteraceae	Asterales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Glycosmis puberula	Glycosmis	Rutaceae	Sapindales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Acanthothamnus aphyllus	Acanthothamnus	Celastraceae	Celastrales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Crinum stuhlmannii	Crinum	Amaryllidaceae	Asparagales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Vincetoxicum hirundinaria	Vincetoxicum	Apocynaceae	Gentianales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Pseudomonas syringae	Pseudomonas	Pseudomonadaceae	Pseudomonadales	Gammaproteobacteria	Pseudomonadota	None	Bacteria
Ferula gummosa	Ferula	Apiaceae	Apiales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Streptomyces naraensis	Streptomyces	Streptomycetaceae	Kitasatosporales	Actinomycetes	Actinomycetota	None	Bacteria
Berkheya rhapontica	Berkheya	Asteraceae	Asterales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Arnebia decumbens	Arnebia	Boraginaceae	Boraginales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Cephalotaxus hainanensis	Cephalotaxus	Taxaceae	Cupressales	Pinopsida	Streptophyta	Viridiplantae	Eukaryota
Scrophularia leucoclada	Scrophularia	Scrophulariaceae	Lamiales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota

Properties Information

Molecule Weight: 373.518

TPSA？: 58.89

MolLogP？: 5.3658000000000055

Number of H-Donors: 1

Number of H-Acceptors: 4

RingCount: 1

Activities Information

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi
Mus musculus	Cannabinoid CB1 receptor	Ki	5600.0	nM	10.1016/j.bmc.2013.09.017
Mus musculus	Cannabinoid CB2 receptor	Ki	10200.0	nM	10.1016/j.bmc.2013.09.017
Mus musculus	Delta opioid receptor	Ki	11000.0	nM	10.1016/j.bmc.2013.09.017
Mus musculus	Mu opioid receptor	Ki	41500.0	nM	10.1016/j.bmc.2013.09.017
None	Unchecked	Ratio Ki	0.27	None	10.1016/j.bmc.2013.09.017
None	Unchecked	Ratio Ki	0.55	None	10.1016/j.bmc.2013.09.017