acompound

Showing entry for Theasinensin B

　　　　　　　　　　　　　　　

General Compound Information
BXGC Id	BXGC0009545
Compound Name	Theasinensin B
Structure
Formula	C37H30O18
InchiKey	CTVAVEOYQKVFFY-DUSGSIEYSA-N
SMILES	O[C@@H]1CC2=C(O[C@@H]1C1=C(C(O)=C(O)C(O)=C1)C1=C(O)C(O)=C(O)C=C1[C@H]1OC3=C(C[C@H]1OC(=O)C1=CC(O)=C(O)C(O)=C1)C(O)=CC(O)=C3)C=C(O)C=C2O
Inchi	InChI=1S/C37H30O18/c38-12-3-18(40)14-7-24(46)35(53-25(14)5-12)16-8-22(44)31(48)33(50)28(16)29-17(9-23(45)32(49)34(29)51)36-27(10-15-19(41)4-13(39)6-26(15)54-36)55-37(52)11-1-20(42)30(47)21(43)2-11/h1-6,8-9,24,27,35-36,38-51H,7,10H2/t24-,27-,35-,36-/m1/s1
IUPAC	(2R,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxy-2-{2,3,4-trihydroxy-6-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl]phenyl}phenyl)-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate
Molecular Weight	762.62
Pubchem Id	467315
Chembl Id	CHEMBL159548

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	BXGT022334	Solute carrier organic anion transporter family member 1B1	reviewed	Transporter	SLCO1B1	-	3715	-	-
reviewed	BXGT021151	Solute carrier organic anion transporter family member 1B3	reviewed	Transporter	SLCO1B3	-	8511	-	-
reviewed	BXGT021151	Solute carrier organic anion transporter family member 1B3	reviewed	Transporter	SLCO1B3	6500	-	-	-
reviewed	BXGT022334	Solute carrier organic anion transporter family member 1B1	reviewed	Transporter	SLCO1B1	2050	-	-	-

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
Q9NPD5	BXGT021151	Solute carrier organic anion transporter family member 1B3	reviewed	Transporter	SLCO1B3	IC50	'='	8511	nM
Q9NPD5	BXGT021151	Solute carrier organic anion transporter family member 1B3	reviewed	Transporter	SLCO1B3	Inhibition	'='	18	%
Q9Y6L6	BXGT022334	Solute carrier organic anion transporter family member 1B1	reviewed	Transporter	SLCO1B1	IC50	'='	3715	nM
Q9NPD5	BXGT021151	Solute carrier organic anion transporter family member 1B3	reviewed	Transporter	SLCO1B3	Ki	'='	6500	nM
Q9Y6L6	BXGT022334	Solute carrier organic anion transporter family member 1B1	reviewed	Transporter	SLCO1B1	Inhibition	'='	31	%
Q9Y6L6	BXGT022334	Solute carrier organic anion transporter family member 1B1	reviewed	Transporter	SLCO1B1	Ki	'='	2050	nM

Foods containing the compound

Foods

BXGF Id	Food Name	Scientific Name	Food Group
BXGF Id	Food Name	Scientific Name	Food Group
BXGF00038	Tea	Camellia sinensis	Teas

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}