acompound

Showing entry for Pedunculagin

　　　　　　　　　　　　　　　

General Compound Information
BXGC Id	BXGC0041689
Compound Name	Pedunculagin
Structure
Formula	C34H24O22
InchiKey	IYMHVUYNBVWXKH-ZITZVVOASA-N
SMILES	OC1O[C@@H]2COC(=O)c3cc(O)c(c(c3c3c(C(=O)O[C@H]2[C@H]2[C@H]1OC(=O)c1cc(O)c(c(c1c1c(C(=O)O2)cc(c(c1O)O)O)O)O)cc(O)c(c3O)O)O)O
Inchi	InChI=1S/C34H24O22/c35-10-1-6-15(23(43)19(10)39)16-7(2-11(36)20(40)24(16)44)31(48)54-27-14(5-52-30(6)47)53-34(51)29-28(27)55-32(49)8-3-12(37)21(41)25(45)17(8)18-9(33(50)56-29)4-13(38)22(42)26(18)46/h1-4,14,27-29,34-46,51H,5H2/t14-,27-,28+,29-,34?/m1/s1
IUPAC
Molecular Weight	784.08
Pubchem Id	442688
Chembl Id	CHEMBL506204

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	BXGT005636	Coagulation factor X	reviewed	Enzyme	F10	-	560	-	-
reviewed	BXGT005636	Coagulation factor X	reviewed	Enzyme	F10	990	-	-	-
reviewed	BXGT005631	Prothrombin	reviewed		F2	-	150	-	-
reviewed	BXGT005631	Prothrombin	reviewed		F2	-	180	-	-
reviewed	BXGT005631	Prothrombin	reviewed		F2	42	-	-	-
reviewed	BXGT010917	Squalene monooxygenase	reviewed		Sqle	-	2000	-	-

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
P00735	BXGT005631	Prothrombin	reviewed	-	F2	Ki	'='	42	nM
P00735	BXGT005631	Prothrombin	reviewed	-	F2	IC50	'='	150	nM
P00735	BXGT005631	Prothrombin	reviewed	-	F2	IC50	'='	180	nM
P00742	BXGT005636	Coagulation factor X	reviewed	Enzyme	F10	IC50	'='	560	nM
P52020	BXGT010917	Squalene monooxygenase	reviewed	-	Sqle	IC50	'='	2000	nM
P00742	BXGT005636	Coagulation factor X	reviewed	Enzyme	F10	Ki	'='	990	nM

Foods containing the compound

Foods

BXGF Id	Food Name	Scientific Name	Food Group
BXGF Id	Food Name	Scientific Name	Food Group
BXGF00094	Common walnut	Juglans regia	Nuts
BXGF00151	Pomegranate	Punica granatum	Fruits
BXGF04341	Sanguisorba officinalis	Sanguisorba officinalis	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}