acompound

Showing entry for Cinobufotalin

General Compound Information
BXGC Id	BXGC0028204
Compound Name	Cinobufotalin
Structure
Formula	C26H34O7
InchiKey	KBKUJJFDSHBPPA-ZNCGZLKOSA-N
SMILES	O[C@H]1CC[C@]2([C@](C1)(O)CC[C@@H]1[C@@H]2CC[C@]2([C@]31O[C@@H]3[C@@H]([C@@H]2c1ccc(=O)oc1)OC(=O)C)C)C
Inchi	InChI=1S/C26H34O7/c1-14(27)32-21-20(15-4-5-19(29)31-13-15)24(3)10-7-17-18(26(24)22(21)33-26)8-11-25(30)12-16(28)6-9-23(17,25)2/h4-5,13,16-18,20-22,28,30H,6-12H2,1-3H3/t16-,17-,18+,20-,21+,22+,23+,24+,25-,26+/m0/s1
IUPAC
Molecular Weight	458.23
Pubchem Id	259776
Chembl Id	CHEMBL517341

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

CHEMBL517341

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
Q9NUW8	BXGT021219	Tyrosyl-DNA phosphodiesterase 1	reviewed	Enzyme	TDP1	Potency	-	3662	nM
P51151	BXGT010837	Ras-related protein Rab-9A	reviewed	-	RAB9A	Potency	'='	1122	nM
O15118	BXGT004127	NPC intracellular cholesterol transporter 1	reviewed	Transporter	NPC1	Potency	'='	1258	nM
O94925	BXGT005342	Glutaminase kidney isoform, mitochondrial	reviewed	Enzyme	GLS	Potency	-	35481	nM
P84022	BXGT012027	Mothers against decapentaplegic homolog 3	reviewed	Transcription factor	SMAD3	Potency	-	3548	nM
Q96QE3	BXGT019718	ATPase family AAA domain-containing protein 5	reviewed	-	ATAD5	Potency	-	1834	nM
Q16236	BXGT013624	Nuclear factor erythroid 2-related factor 2	reviewed	Enzyme	NFE2L2	Potency	-	58	nM
Q99700	BXGT019949	Ataxin-2	reviewed	Nucleic acid binding	ATXN2	Potency	-	223	nM
Q9NUW8	BXGT021219	Tyrosyl-DNA phosphodiesterase 1	reviewed	Enzyme	TDP1	Potency	-	6513	nM
P20813	BXGT008603	Cytochrome P450 2B6	reviewed	-	CYP2B6	Drug metabolism	'<'	0	pmol/min
P10632	BXGT007592	Cytochrome P450 2C8	reviewed	-	CYP2C8	Drug metabolism	'<'	0	pmol/min
P11509	BXGT007716	Cytochrome P450 2A6	reviewed	-	CYP2A6	Drug metabolism	'<'	0	pmol/min
P05181	BXGT006337	Cytochrome P450 2E1	reviewed	-	CYP2E1	Drug metabolism	'<'	0	pmol/min
O75874	BXGT005157	Isocitrate dehydrogenase [NADP] cytoplasmic	reviewed	-	IDH1	Potency	-	819	nM
P05177	BXGT006336	Cytochrome P450 1A2	reviewed	Enzyme	CYP1A2	Drug metabolism	'<'	0	pmol/min
P10635	BXGT007595	Cytochrome P450 2D6	reviewed	-	CYP2D6	Drug metabolism	'<'	0	pmol/min
P33261	BXGT009707	Cytochrome P450 2C19	reviewed	-	CYP2C19	Drug metabolism	'<'	0	pmol/min
Q03431	BXGT012714	Parathyroid hormone/parathyroid hormone-related peptide receptor	reviewed	G-protein coupled receptor	PTH1R	Potency	-	44668	nM
P08684	BXGT006812	Cytochrome P450 3A4	reviewed	Enzyme	CYP3A4	Drug metabolism	'='	26	pmol/min
P11712	BXGT007738	Cytochrome P450 2C9	reviewed	-	CYP2C9	Drug metabolism	'<'	0	pmol/min

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}