acompound

Showing entry for Monocrotaline

　　　　　　　　　　　　　　　

General Compound Information
BXGC Id	BXGC0041517
Compound Name	Monocrotaline
Structure
Formula	C16H23NO6
InchiKey	QVCMHGGNRFRMAD-XFGHUUIASA-N
SMILES	O=C1O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]([C@]([C@H]1C)(C)O)(C)O
Inchi	InChI=1S/C16H23NO6/c1-9-13(18)23-11-5-7-17-6-4-10(12(11)17)8-22-14(19)16(3,21)15(9,2)20/h4,9,11-12,20-21H,5-8H2,1-3H3/t9-,11+,12+,15+,16-/m0/s1
IUPAC
Molecular Weight	325.15
Pubchem Id	9415
Chembl Id	CHEMBL521035

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
P10828	BXGT007624	Thyroid hormone receptor beta	reviewed	Nuclear receptor	THRB	Potency	-	2511	nM
O42275	BXGT004559	Acetylcholinesterase	reviewed	-	ache	Inhibition	'='	19	%
P00811	BXGT005666	Beta-lactamase	reviewed	-	ampC	Potency	'='	2511	nM
P04637	BXGT006243	Cellular tumor antigen p53	reviewed	Transcription factor	TP53	Potency	-	31	nM
Q9NUW8	BXGT021219	Tyrosyl-DNA phosphodiesterase 1	reviewed	Enzyme	TDP1	Potency	-	16360	nM
P81908	BXGT011959	Cholinesterase	reviewed	-	BCHE	Inhibition	'='	4	%
Q9NUW8	BXGT021219	Tyrosyl-DNA phosphodiesterase 1	reviewed	Enzyme	TDP1	Potency	-	11582	nM
P10828	BXGT007624	Thyroid hormone receptor beta	reviewed	Nuclear receptor	THRB	Potency	-	1	nM
Q9WKE8	BXGT021921	Reverse transcriptase	unreviewed	-	reverse	IC50	'>'	200	ug.mL-1
Q9NPD5	BXGT021151	Solute carrier organic anion transporter family member 1B3	reviewed	Transporter	SLCO1B3	Inhibition	'='	94	%
O75496	BXGT005132	Geminin	reviewed	-	GMNN	Potency	-	29092	nM
Q9NUW8	BXGT021219	Tyrosyl-DNA phosphodiesterase 1	reviewed	Enzyme	TDP1	Potency	-	16788	nM
Q9Y6L6	BXGT022334	Solute carrier organic anion transporter family member 1B1	reviewed	Transporter	SLCO1B1	Inhibition	'='	100	%

Foods containing the compound

Foods

BXGF Id	Food Name	Scientific Name	Food Group
BXGF Id	Food Name	Scientific Name	Food Group
BXGF02937	Senecio scandens	Senecio scandens	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}