alcuronium (CHEBI:55313)

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:55313 - alcuronium

ChEBI ID	CHEBI:55313
ChEBI Name	alcuronium
Stars
Definition	An indole alkaloid of the curare family. A neuroblocker, it is often used in chloride form as an anesthesia adjuvant.
Last Modified	22 February 2017
Submitter	zjosephs
Downloads	Molfile

Formula	C44H50N4O2
Net Charge	+2
Average Mass	666.910
Monoisotopic Mass	666.39228
SMILES	[H][C@]12C[C@]3([H])/C4=C/N5c6ccccc6[C@]67CC[N@@+]8(CC=C)C/C(=C/CO)[C@]([H])(C[C@@]68[H])/C(=C/N6c8ccccc8[C@@]1(CC[N@@+]2(CC=C)C/C3=C/CO)[C@]46[H])[C@]57[H]
InChI	InChI=1S/C44H50N4O2/c1-3-17-47-19-15-43-35-9-5-7-11-37(35)45-26-34-32-24-40-44(16-20-48(40,18-4-2)28-30(32)14-22-50)36-10-6-8-12-38(36)46(42(34)44)25-33(41(43)45)31(23-39(43)47)29(27-47)13-21-49/h3-14,25-26,31-32,39-42,49-50H,1-2,15-24,27-28H2/q+2/b29-13-,30-14-,33-25-,34-26-/t31-,32-,39-,40-,41-,42-,43+,44+,47-,48-/m0/s1
InChIKey	MUQUYTSLDVKIOF-CHJKCJHBSA-N

Roles Classification

Biological Role:

metabolite Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.

Application:

muscle relaxant A drug used to produce muscle relaxation (excepting neuromuscular blocking agents). Its primary clinical and therapeutic use is the treatment of muscle spasm and immobility associated with strains, sprains, and injuries of the back and, to a lesser degree, injuries to the neck. Also used for the treatment of a variety of clinical conditions that have in common only the presence of skeletal muscle hyperactivity, for example, the muscle spasms that can occur in multiple sclerosis.

ChEBI Ontology

Outgoing Relation(s)
	alcuronium (CHEBI:55313) has role muscle relaxant (CHEBI:51371)
	alcuronium (CHEBI:55313) is a indole alkaloid (CHEBI:38958)
Incoming Relation(s)
	alcuronium bromide (CHEBI:488385) has part alcuronium (CHEBI:55313)
	alcuronium chloride (CHEBI:31185) has part alcuronium (CHEBI:55313)

IUPAC Name
(1R,3aR,9Z,10S,11aS,12R,14aR,19aS,20Z,20bS,21S,22aS,23E,26E)-23,26-bis(2-hydroxyethylidene)-1,12-di(prop-2-en-1-yl)-1,2,3,10,11,11a,12,13,14,21,22,22a-dodecahydro-19aH,20bH-1,21:10,12-diethanodipyrrolo[3,2-f:3,2-f'][1,5]diazocino[3,2,1-jk:7,6,5-j'k']dicarbazole-1,12-diium

Synonyms	Source
4,4'-Didemethyl-4,4'-di-2-propenyl-toxiferine I (9CI)	ChemIDplus
Alcuronum	ChemIDplus
Alloferine	ChemIDplus
Diallylbis(nortoxiferine)	ChemIDplus
Diallylnortoxiferine	ChemIDplus
Diallyltoxiferine	ChemIDplus

Registry Numbers	Sources
Reaxys:4101239	Reaxys
CAS:23214-96-2	ChemIDplus

Citations