acompound

Showing entry for Lanatoside C

General Compound Information
BXGC Id	BXGC0014768
Compound Name	Lanatoside C
Structure
Formula	C49H76O20
InchiKey	JAYAGJDXJIDEKI-PTGWOZRBSA-N
SMILES	OC[C@H]1O[C@@H](O[C@@H]2[C@@H](C)O[C@H](C[C@@H]2OC(=O)C)O[C@H]2[C@@H](O)C[C@@H](O[C@@H]2C)O[C@H]2[C@@H](O)C[C@@H](O[C@@H]2C)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3C[C@@H](O)[C@]3([C@]2(O)CC[C@@H]3C2=CC(=O)OC2)C)C)[C@@H]([C@H]([C@@H]1O)O)O
Inchi	InChI=1S/C49H76O20/c1-21-43(67-38-17-32(53)44(22(2)62-38)68-39-18-33(64-24(4)51)45(23(3)63-39)69-46-42(58)41(57)40(56)34(19-50)66-46)31(52)16-37(61-21)65-27-9-11-47(5)26(14-27)7-8-29-30(47)15-35(54)48(6)28(10-12-49(29,48)59)25-13-36(55)60-20-25/h13,21-23,
IUPAC	[(2R,3R,4S,6S)-6-[(2R,3S,4S,6S)-6-[(2R,3S,4S,6R)-6-[[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-12,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-hydroxy-2-methyloxan-3-yl]ox
Molecular Weight	984.49
Pubchem Id	656630
Chembl Id	CHEMBL506569

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

CHEMBL506569

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	-	335	nM
P84022	BXGT012027	Mothers against decapentaplegic homolog 3	reviewed	Transcription factor	SMAD3	Potency	-	1412	nM
P10828	BXGT007624	Thyroid hormone receptor beta	reviewed	Nuclear receptor	THRB	Potency	'='	1000000	nM
Q16236	BXGT013624	Nuclear factor erythroid 2-related factor 2	reviewed	Enzyme	NFE2L2	Potency	-	206	nM
Q8WZA2	BXGT019025	Rap guanine nucleotide exchange factor 4	reviewed	Enzyme modulator	RAPGEF4	Potency	-	89125	nM
Q16236	BXGT013624	Nuclear factor erythroid 2-related factor 2	reviewed	Enzyme	NFE2L2	Potency	-	130	nM
Q9NUW8	BXGT021219	Tyrosyl-DNA phosphodiesterase 1	reviewed	Enzyme	TDP1	Potency	-	651	nM
Q9Y6L6	BXGT022334	Solute carrier organic anion transporter family member 1B1	reviewed	Transporter	SLCO1B1	Inhibition	'='	102	%
Q06710	BXGT012887	Paired box protein Pax-8	reviewed	-	PAX8	AC50	'='	801	nM
Q16236	BXGT013624	Nuclear factor erythroid 2-related factor 2	reviewed	Enzyme	NFE2L2	Potency	-	163	nM
O75874	BXGT005157	Isocitrate dehydrogenase [NADP] cytoplasmic	reviewed	-	IDH1	Potency	-	366	nM
O75496	BXGT005132	Geminin	reviewed	-	GMNN	Potency	-	1835	nM
Q9NUW8	BXGT021219	Tyrosyl-DNA phosphodiesterase 1	reviewed	Enzyme	TDP1	Potency	-	375	nM
Q9NUW8	BXGT021219	Tyrosyl-DNA phosphodiesterase 1	reviewed	Enzyme	TDP1	Potency	-	1299	nM
Q9NUW8	BXGT021219	Tyrosyl-DNA phosphodiesterase 1	reviewed	Enzyme	TDP1	Potency	-	1000	nM
P51450	BXGT010847	Nuclear receptor ROR-gamma	reviewed	-	Rorc	Potency	'='	7079	nM
Q9NUW8	BXGT021219	Tyrosyl-DNA phosphodiesterase 1	reviewed	Enzyme	TDP1	Potency	-	631	nM
Q8WZA2	BXGT019025	Rap guanine nucleotide exchange factor 4	reviewed	Enzyme modulator	RAPGEF4	Potency	-	112201	nM
Q9NPD5	BXGT021151	Solute carrier organic anion transporter family member 1B3	reviewed	Transporter	SLCO1B3	Inhibition	'='	86	%
O75496	BXGT005132	Geminin	reviewed	-	GMNN	Potency	-	183	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}