acompound

Showing entry for Bufalin

　　　　　　　　　　　　　　　

General Compound Information
BXGC Id	BXGC0022167
Compound Name	Bufalin
Structure
Formula	C24H34O4
InchiKey	QEEBRPGZBVVINN-BMPKRDENSA-N
SMILES	O[C@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@]1(O)CC[C@@H]2c1ccc(=O)oc1)C)C
Inchi	InChI=1S/C24H34O4/c1-22-10-7-17(25)13-16(22)4-5-20-19(22)8-11-23(2)18(9-12-24(20,23)27)15-3-6-21(26)28-14-15/h3,6,14,16-20,25,27H,4-5,7-13H2,1-2H3/t16-,17+,18-,19+,20-,22+,23-,24+/m1/s1
IUPAC	5-[(3S,5R,8R,9S,10S,13R,14S,17R)-3,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one
Molecular Weight	386.25
Pubchem Id	9547215
Chembl Id	CHEMBL399680

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

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
P05024	BXGT006295	Sodium/potassium-transporting ATPase subunit alpha-1	reviewed	ATP1A1	-	-	-	-	-
A0A5G2QZU7	BXGT024675	Sodium/potassium-transporting ATPase subunit alpha	unreviewed	ATP1A1	-	-	-	-	-

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
P51790	BXGT010890	H(+)/Cl(-) exchange transporter 3	reviewed	Ion channel	CLCN3	Activity	-	-	-
P81908	BXGT011959	Cholinesterase	reviewed	-	BCHE	Inhibition	'='	0	%
P51790	BXGT010890	H(+)/Cl(-) exchange transporter 3	reviewed	Ion channel	CLCN3	FC	'='	17	-
O42275	BXGT004559	Acetylcholinesterase	reviewed	-	ache	Inhibition	'='	17	%

Foods containing the compound

Foods

BXGF Id	Food Name	Scientific Name	Food Group
BXGF Id	Food Name	Scientific Name	Food Group
BXGF00862	Phebalium ozothamnoides	Phebalium ozothamnoides	Others
BXGF00977	Vitex megapotamica	Vitex megapotamica	Human Edible Plant
BXGF01266	Dysoxylum lenticellatum	Dysoxylum lenticellatum	Others
BXGF01284	Saururus cernuus	Saururus cernuus	Medicinal Plant
BXGF01343	Strychnos fendleri	Strychnos fendleri	Others
BXGF01466	Halimeda macroloba	Halimeda macroloba	Others
BXGF01510	Cabucala madagascariensis	Cabucala madagascariensis	Others
BXGF02723	Hesperocyparis macrocarpa	Hesperocyparis macrocarpa	Others
BXGF02848	Buxus sempervirens	Buxus sempervirens	Medicinal Plant
BXGF03270	Aruncus dioicus	Aruncus dioicus	Medicinal Plant
BXGF03442	Rhaponticum carthamoides	Rhaponticum carthamoides	Medicinal Plant
BXGF03924	Kochia trichophylla	Kochia trichophylla	Others
BXGF04191	Vicia villosa	Vicia villosa	Medicinal Plant
BXGF04830	Artemisia oranensis	Artemisia oranensis	Others
BXGF05193	Piper futokadsura	Piper futokadsura	Others
BXGF05692	Potentilla multifida	Potentilla multifida	Medicinal Plant
BXGF05859	Haplopappus venetus	Haplopappus venetus	Others
BXGF05925	Centaurea amara	Centaurea amara	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}