acompound

Showing entry for 2-beta-benzoyloxy Ejpa-2

　　　　　　　　　　　　　　　

General Compound Information
BXGC Id	BXGC0044115
Compound Name	2-beta-benzoyloxy Ejpa-2
Structure
Formula	C35H40O11
InchiKey	NDGSLRUFUIEVLM-HDWLWNEUSA-N
SMILES	CC(=O)OC[C@@]12[C@@H](OC(=O)c3ccccc3)C[C@@H]3[C@H]([C@]2(OC3(C)C)[C@@H](C[C@@H]([C@@H]1OC(=O)C)OC(=O)c1ccccc1)C)OC(=O)C
Inchi	InChI=1S/C35H40O11/c1-20-17-27(44-31(39)24-13-9-7-10-14-24)30(43-23(4)38)34(19-41-21(2)36)28(45-32(40)25-15-11-8-12-16-25)18-26-29(42-22(3)37)35(20,34)46-33(26,5)6/h7-16,20,26-30H,17-19H2,1-6H3/t20-,26-,27+,28+,29-,30+,34-,35-/m1/s1
IUPAC
Molecular Weight	636.26
Pubchem Id	10461751
Chembl Id	CHEMBL412737

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	BXGT006741	ATP-dependent translocase ABCB1	reviewed	Transporter	ABCB1	630	-	-	-

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
P08183	BXGT006741	ATP-dependent translocase ABCB1	reviewed	Transporter	ABCB1	Ki	'='	630	nM
P08183	BXGT006741	ATP-dependent translocase ABCB1	reviewed	Transporter	ABCB1	Imax	'='	88	%
P08183	BXGT006741	ATP-dependent translocase ABCB1	reviewed	Transporter	ABCB1	Ki	'='	630	nM

Foods containing the compound

Foods

BXGF Id	Food Name	Scientific Name	Food Group
BXGF Id	Food Name	Scientific Name	Food Group
BXGF05630	Celastrus orbiculatus	Celastrus orbiculatus	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}