acompound

Showing entry for 3,4,5,5a,6,7,8,9-Octahydro-2,2,9beta-trimethyl-5abeta-(acetoxymethyl)-2H-3beta,9abeta-methano-1-benzooxepin-4alpha,5alpha,6beta,7beta-tetraol 4,6,7-triacetate 5-benzoate

　　　　　　　　　　　　　　　

General Compound Information
BXGC Id	BXGC0045548
Compound Name	3,4,5,5a,6,7,8,9-Octahydro-2,2,9beta-trimethyl-5abeta-(acetoxymethyl)-2H-3beta,9abeta-methano-1-benzooxepin-4alpha,5alpha,6beta,7beta-tetraol 4,6,7-triacetate 5-benzoate
Structure
Formula	C30H38O11
InchiKey	WNVNFNRMEDUIMJ-WTDCVXMASA-N
SMILES	CC(=O)OC[C@]12[C@@H](OC(=O)C)[C@@H](OC(=O)C)C[C@H]([C@]32C[C@@H]([C@@H]([C@@H]1OC(=O)c1ccccc1)OC(=O)C)C(O3)(C)C)C
Inchi	InChI=1S/C30H38O11/c1-16-13-23(37-18(3)32)25(39-20(5)34)29(15-36-17(2)31)26(40-27(35)21-11-9-8-10-12-21)24(38-19(4)33)22-14-30(16,29)41-28(22,6)7/h8-12,16,22-26H,13-15H2,1-7H3/t16-,22+,23+,24+,25+,26+,29+,30+/m1/s1
IUPAC
Molecular Weight	574.24
Pubchem Id	49831747
Chembl Id	CHEMBL3577224

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
P08183	BXGT006741	ATP-dependent translocase ABCB1	reviewed	Transporter	ABCB1	Activity	'='	68	%

Foods containing the compound

Foods

BXGF Id	Food Name	Scientific Name	Food Group
BXGF Id	Food Name	Scientific Name	Food Group
BXGF02086	Celastrus vulcanicola	Celastrus vulcanicola	Others

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}