acompound

Showing entry for Gitoxin

　　　　　　　　　　　　　　　

General Compound Information
BXGC Id	BXGC0025386
Compound Name	Gitoxin
Structure
Formula	C41H64O14
InchiKey	LKRDZKPBAOKJBT-CNPIRKNPSA-N
SMILES	O=C1OCC(=C1)[C@H]1[C@@H](O)C[C@]2([C@]1(C)CC[C@H]1[C@H]2CC[C@H]2[C@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@@H]([C@H](O1)C)O[C@H]1C[C@H](O)[C@@H]([C@H](O1)C)O[C@H]1C[C@H](O)[C@@H]([C@H](O1)C)O)O
Inchi	InChI=1S/C41H64O14/c1-19-36(47)27(42)14-33(50-19)54-38-21(3)52-34(16-29(38)44)55-37-20(2)51-32(15-28(37)43)53-24-8-10-39(4)23(13-24)6-7-26-25(39)9-11-40(5)35(22-12-31(46)49-18-22)30(45)17-41(26,40)48/h12,19-21,23-30,32-38,42-45,47-48H,6-11,13-18H2,1-5H3/t
IUPAC	3-[(3S,5R,8R,9S,10S,13R,14S,16S,17R)-3-[(2R,4S,5S,6R)-5-[(2S,4S,5S,6R)-5-[(2S,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-14,16-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tet
Molecular Weight	780.43
Pubchem Id	91540
Chembl Id	CHEMBL109317

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
Q9NUW8	BXGT021219	Tyrosyl-DNA phosphodiesterase 1	reviewed	Enzyme	TDP1	Potency	-	819	nM
O75496	BXGT005132	Geminin	reviewed	-	GMNN	Potency	-	1835	nM
P84022	BXGT012027	Mothers against decapentaplegic homolog 3	reviewed	Transcription factor	SMAD3	Potency	-	316	nM
P43220	BXGT010367	Glucagon-like peptide 1 receptor	reviewed	G-protein coupled receptor	GLP1R	Potency	-	501	nM
Q16236	BXGT013624	Nuclear factor erythroid 2-related factor 2	reviewed	Enzyme	NFE2L2	Potency	-	92	nM
O75874	BXGT005157	Isocitrate dehydrogenase [NADP] cytoplasmic	reviewed	-	IDH1	Potency	-	1032	nM
O95149	BXGT005350	Snurportin-1	reviewed	-	SNUPN	Potency	-	5804	nM
Q14974	BXGT013516	Importin subunit beta-1	reviewed	Transporter	KPNB1	Potency	-	5804	nM
P62826	BXGT011463	GTP-binding nuclear protein Ran	reviewed	Enzyme modulator	RAN	Potency	-	5804	nM
O75496	BXGT005132	Geminin	reviewed	-	GMNN	Potency	-	461	nM
Q9Y6L6	BXGT022334	Solute carrier organic anion transporter family member 1B1	reviewed	Transporter	SLCO1B1	Inhibition	'='	103	%
Q99700	BXGT019949	Ataxin-2	reviewed	Nucleic acid binding	ATXN2	Potency	-	89	nM
P49798	BXGT010745	Regulator of G-protein signaling 4	reviewed	Enzyme modulator	RGS4	Potency	-	70794	nM
Q9NPD5	BXGT021151	Solute carrier organic anion transporter family member 1B3	reviewed	Transporter	SLCO1B3	Inhibition	'='	102	%
P83916	BXGT012025	Chromobox protein homolog 1	reviewed	Epigenetic regulator	CBX1	Potency	-	89125	nM
Q9NUW8	BXGT021219	Tyrosyl-DNA phosphodiesterase 1	reviewed	Enzyme	TDP1	Potency	-	1458	nM

Foods containing the compound

Foods

BXGF Id	Food Name	Scientific Name	Food Group
BXGF Id	Food Name	Scientific Name	Food Group
BXGF00453	Towel gourd	Luffa aegyptiaca	Gourds
BXGF01388	Cordyline fruticosa	Cordyline fruticosa	Medicinal Plant
BXGF01613	Phoenix canariensis	Phoenix canariensis	Medicinal Plant
BXGF02516	Aria arguta	Aria arguta	Others
BXGF02548	Hemerocallis fulva	Hemerocallis fulva	Medicinal Plant
BXGF02636	Erysimum repandum	Erysimum repandum	Medicinal Plant
BXGF02786	Rubus coreanus	Rubus coreanus	Human Edible Plant
BXGF02808	Begonia glabra	Begonia glabra	Medicinal Plant
BXGF02886	Strychnos splendens	Strychnos splendens	Others
BXGF03429	Digitalis lanata	Digitalis lanata	Medicinal Plant
BXGF04384	Atropa belladona	Atropa belladona	Others
BXGF05276	Digitalis purpurea	Digitalis purpurea	Medicinal Plant

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}