acompound

Showing entry for Epicatechin-(4beta->8)-epicatechin-(4beta->6)-epicatechin

General Compound Information
BXGC Id	BXGC0009033
Compound Name	Epicatechin-(4beta->8)-epicatechin-(4beta->6)-epicatechin
Structure
Formula	C45H38O18
InchiKey	PBYRKMXDROOXMU-KCXYZFMFSA-N
SMILES	O[C@@H]1CC2=C(O[C@@H]1C1=CC(O)=C(O)C=C1)C=C(O)C([C@@H]1[C@@H](O)[C@H](OC3=C1C(O)=CC(O)=C3[C@@H]1[C@@H](O)[C@H](OC3=C1C(O)=CC(O)=C3)C1=CC(O)=C(O)C=C1)C1=CC(O)=C(O)C=C1)=C2O
Inchi	InChI=1S/C45H38O18/c46-18-10-26(53)33-32(11-18)62-43(16-2-5-21(48)24(51)8-16)40(59)37(33)35-27(54)13-28(55)36-38(41(60)44(63-45(35)36)17-3-6-22(49)25(52)9-17)34-29(56)14-31-19(39(34)58)12-30(57)42(61-31)15-1-4-20(47)23(50)7-15/h1-11,13-14,30,37-38,40-44,4
IUPAC	(2R,3R,4S)-2-(3,4-dihydroxyphenyl)-8-[(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-4-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-6-yl]-3,4-dihydro-2H-1-benzopyran-3,5,7-triol
Molecular Weight	866.77
Pubchem Id	14237653
Chembl Id	CHEMBL592329

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

50310254

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	BXGT008053	Matrix metalloproteinase-9	reviewed	Enzyme	MMP9	-	27300	-	-
reviewed	BXGT006757	72 kDa type IV collagenase	reviewed	Enzyme	MMP2	-	12400	-	-

CHEMBL

CHEMBL592329

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
P08253	BXGT006757	72 kDa type IV collagenase	reviewed	Enzyme	MMP2	IC50	'='	12400	nM
P14780	BXGT008053	Matrix metalloproteinase-9	reviewed	Enzyme	MMP9	IC50	'='	27300	nM

Foods containing the compound

Foods

BXGF Id	Food Name	Scientific Name	Food Group
BXGF Id	Food Name	Scientific Name	Food Group
BXGF00105	Apple	Malus pumila	Fruits
BXGF00129	Parsnip	Pastinaca sativa	Vegetables
BXGF00204	Common grape	Vitis vinifera	Fruits
BXGF00213	European cranberry	Vaccinium oxycoccos	Fruits
BXGF00931	Ipomoea digitata	Ipomoea digitata	Medicinal Plant
BXGF01034	Annona cornifolia	Annona cornifolia	Human Edible Plant
BXGF01174	Salvia syriaca	Salvia syriaca	Others
BXGF01204	Solanum laxum	Solanum laxum	Medicinal Plant
BXGF01456	Eucalyptus melliodora	Eucalyptus melliodora	Others
BXGF01555	Scutellaria amoena	Scutellaria amoena	Medicinal Plant
BXGF01614	Goniothalamus malayanus	Goniothalamus malayanus	Others
BXGF01834	Lysimachia mauritiana	Lysimachia mauritiana	Others
BXGF01883	Swertia franchetiana	Swertia franchetiana	Medicinal Plant
BXGF01989	Helipterum roseum	Helipterum roseum	Others
BXGF02050	Hedysarum connatum	Hedysarum connatum	Others
BXGF02088	Zanthoxylum tetraspermum	Zanthoxylum tetraspermum	Medicinal Plant
BXGF02125	Artemisia assoana	Artemisia assoana	Others
BXGF02183	Dumortiera hirsuta	Dumortiera hirsuta	Medicinal Plant
BXGF02246	Lepisorus ussuriensis	Lepisorus ussuriensis	Medicinal Plant
BXGF02295	Alstonia spathulata	Alstonia spathulata	Others
BXGF02326	Phoebe pittieri	Phoebe pittieri	Others
BXGF02361	Hypericum laricifolium	Hypericum laricifolium	Medicinal Plant
BXGF02410	Adiantum lunulatum	Adiantum lunulatum	Medicinal Plant
BXGF02460	Peltostigma guatemalense	Peltostigma guatemalense	Others
BXGF02491	Acacia adunca	Acacia adunca	Others
BXGF02515	Viguiera incana	Viguiera incana	Others
BXGF02529	Astragalus sempervirens	Astragalus sempervirens	Others
BXGF02554	Marrubium anisodon	Marrubium anisodon	Medicinal Plant
BXGF02593	Wikstroemia retusa	Wikstroemia retusa	Others
BXGF02606	Naucleopsis ternstroemiiflora	Naucleopsis ternstroemiiflora	Others
BXGF03947	Rumex maritimus	Rumex maritimus	Medicinal Plant
BXGF04209	Chaenomeles sinensis	Chaenomeles sinensis	Medicinal Plant
BXGF05187	Calostephane divaricata	Calostephane divaricata	Others
BXGF05742	Caragana aurantiaca	Caragana aurantiaca	Others
BXGF05862	Premna odorata	Premna odorata	Medicinal Plant
BXGF06037	Cotyledon secunda	Cotyledon secunda	Others
BXGF06227	Rauvolfia vomitoria	Rauvolfia vomitoria	Medicinal Plant
BXGF06237	Gnetum latifolium	Gnetum latifolium	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}