acompound

Showing entry for 3-acetylaconitine

　　　　　　　　　　　　　　　

General Compound Information
BXGC Id	BXGC0042636
Compound Name	3-acetylaconitine
Structure
Formula	C36H49NO12
InchiKey	RIPYIJVYDYCPKW-UOGIXDCTSA-N
SMILES	COC[C@@]12CN(CC)C3[C@]4([C@@H]2[C@@H](OC)[C@@H]3[C@@]2([C@@H]3[C@H]4C[C@@]([C@@H]3OC(=O)c3ccccc3)([C@H]([C@@H]2O)OC)O)OC(=O)C)[C@H](C[C@H]1OC(=O)C)OC
Inchi	InChI=1S/C36H49NO12/c1-8-37-16-33(17-43-4)22(47-18(2)38)14-23(44-5)35-21-15-34(42)30(48-32(41)20-12-10-9-11-13-20)24(21)36(49-19(3)39,29(40)31(34)46-7)25(28(35)37)26(45-6)27(33)35/h9-13,21-31,40,42H,8,14-17H2,1-7H3/t21-,22-,23+,24-,25+,26+,27-,28?,29+,30-
IUPAC
Molecular Weight	687.33
Pubchem Id	21599000
Chembl Id	CHEMBL3747579

Targets of Information Source

DrugBank

n.a

Uniport Id	BXGT Id	Protein Name	Status	Protein Class	Gene	Groups	Target Type
Uniport Id	BXGT Id	Protein Name	Status	Protein Class	Gene	Groups	Target Type

PDB

n.a

Uniport Id	BXGT Id	Protein Name	Status	Protein Class	Gene	Ki nM	ic50 nM	Kd nM	Ka M-1
Uniport Id	BXGT Id	Protein Name	Status	Protein Class	Gene	Ki nM	ic50 nM	Kd nM	Ka M-1

Binding DB

n.a

Uniport Id	BXGT Id	Protein Name	Status	Protein Class	Gene	Ki nM	ic50 nM	Kd nM	EC50 nM
Uniport Id	BXGT Id	Protein Name	Status	Protein Class	Gene	Ki nM	ic50 nM	Kd nM	EC50 nM

CHEMBL

Uniport Id	BXGT Id	Protein Name	Status	Protein Class	Gene	width="10%">Type	Relation	value	Units
Uniport Id	BXGT Id	Protein Name	Status	Protein Class	Gene	Type	Relation	value	Units
P53778	BXGT011013	Mitogen-activated protein kinase 12	reviewed	Kinase	MAPK12	Activity	-	-	-
Q16539	BXGT013634	Mitogen-activated protein kinase 14	reviewed	Kinase	MAPK14	Activity	-	-	-
Q15759	BXGT013595	Mitogen-activated protein kinase 11	reviewed	Kinase	MAPK11	Activity	-	-	-
O15264	BXGT004144	Mitogen-activated protein kinase 13	reviewed	Kinase	MAPK13	Activity	-	-	-

Foods containing the compound

Foods

BXGF Id	Food Name	Scientific Name	Food Group
BXGF Id	Food Name	Scientific Name	Food Group
BXGF01885	Aconitum triphyllum	Aconitum triphyllum	Others
BXGF05360	Aconitum ciliare	Aconitum ciliare	Others
BXGF05365	Aconitum carmichaelii	Aconitum carmichaelii	Medicinal Plant
BXGF05851	Aconitum japonicum	Aconitum japonicum	Medicinal Plant
BXGF06106	Aconitum kusnezoffii	Aconitum kusnezoffii	Others

The compound-realted diseases

Diseases

BXGD Id	Disease Name	CUI Disease Id	Disease Class Name	Number of targets^{?Number of targets related to compound connecting disease, higher numbers indicate the compound is more associated with the disease}