acompound

Showing entry for Methyl 18-Hydroxy-1,3,11,12,14,15,16,17,18,19,20,21-Dodecahydroyohimban-19-Carboxylate

　　　　　　　　　　　　　　　

General Compound Information
BXGC Id	BXGC0042107
Compound Name	Methyl 18-Hydroxy-1,3,11,12,14,15,16,17,18,19,20,21-Dodecahydroyohimban-19-Carboxylate
Structure
Formula	C21H26N2O3
InchiKey	BLGXFZZNTVWLAY-UHFFFAOYSA-N
SMILES	COC(=O)C1C(O)CCC2C1CC1N(C2)CCc2c1[nH]c1c2cccc1
Inchi	InChI=1S/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3
IUPAC	methyl 18-hydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate
Molecular Weight	354.19
Pubchem Id	2866
Chembl Id	CHEMBL1531132

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

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
reviewed	BXGT010360	Alpha-1A adrenergic receptor	reviewed		Adra1a	7600	-	-	-

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
Q9UNA4	BXGT021785	DNA polymerase iota	reviewed	-	POLI	Potency	-	707	nM
P10636	BXGT007596	Microtubule-associated protein tau	reviewed	-	MAPT	Potency	'='	39810	nM
P17405	BXGT008304	Sphingomyelin phosphodiesterase	reviewed	Enzyme	SMPD1	Potency	-	25118	nM
Q962Y6	BXGT019597	Thioredoxin glutathione reductase	unreviewed	-	TGR	Potency	'='	39810	nM
O95149	BXGT005350	Snurportin-1	reviewed	-	SNUPN	Potency	-	100000	nM
Q14974	BXGT013516	Importin subunit beta-1	reviewed	Transporter	KPNB1	Potency	-	100000	nM
Q03164	BXGT012700	Histone-lysine N-methyltransferase 2A	reviewed	-	KMT2A	Potency	'='	25118	nM
O00255	BXGT003903	Menin	reviewed	-	MEN1	Potency	'='	25118	nM
Q194T2	BXGT013743	Non-structural protein 1	unreviewed	-	NS1	Potency	'='	22387	nM
O97447	BXGT005436	Putative fructose-1,6-bisphosphate aldolase	unreviewed	-	ald	Potency	'='	8891	nM
B2RXH2	BXGT002006	Lysine-specific demethylase 4E	reviewed	-	KDM4E	Potency	'='	31622	nM
Q9UIF8	BXGT021718	Bromodomain adjacent to zinc finger domain protein 2B	reviewed	-	BAZ2B	Potency	-	79432	nM
Q13526	BXGT013369	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	reviewed	-	PIN1	Potency	-	50118	nM
P63092	BXGT011495	Guanine nucleotide-binding protein G(s) subunit alpha isoforms short	reviewed	-	GNAS	Potency	-	44668	nM
Q9NUW8	BXGT021219	Tyrosyl-DNA phosphodiesterase 1	reviewed	Enzyme	TDP1	Potency	-	29092	nM

Foods containing the compound

Foods

BXGF Id	Food Name	Scientific Name	Food Group
BXGF Id	Food Name	Scientific Name	Food Group
BXGF02745	Rauvolfia verticillata	Rauvolfia verticillata	Medicinal Plant
BXGF05814	Rauvolfia serpentina	Rauvolfia serpentina	Medicinal Plant
BXGF06227	Rauvolfia vomitoria	Rauvolfia vomitoria	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}