acompound

Showing entry for Kaempferol-3-O-(3'',4\\"-Diacetyl-2\\",6\\"-Di-E-P-Coumaroyl)-Glucoside

General Compound Information
BXGC Id	BXGC0052888
Compound Name	Kaempferol-3-O-(3'',4\\"-Diacetyl-2\\",6\\"-Di-E-P-Coumaroyl)-Glucoside
Structure
Formula	C43H36O17
InchiKey	IFLHDGGEJKVLAF-FEMPFSAESA-N
SMILES	O=C(OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)/C=C/c1ccc(cc1)O)/C=C/c1ccc(cc1)O
Inchi	InChI=1S/C43H36O17/c1-22(44)55-39-33(21-54-34(51)17-7-24-3-11-27(46)12-4-24)58-43(42(41(39)56-23(2)45)59-35(52)18-8-25-5-13-28(47)14-6-25)60-40-37(53)36-31(50)19-30(49)20-32(36)57-38(40)26-9-15-29(48)16-10-26/h3-20,33,39,41-43,46-50H,21H2,1-2H3/b17-7+,18-
IUPAC	[(2R,3R,4S,5R,6S)-3,4-diacetyloxy-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
Molecular Weight	824.2
Pubchem Id	10328097
Chembl Id	CHEMBL3628130

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

50129414

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	BXGT005689	Carbonic anhydrase 1	reviewed		CA1	>10000	-	-	-
reviewed	BXGT005690	Carbonic anhydrase 2	reviewed		CA2	6863	-	-	-
reviewed	BXGT008802	Carbonic anhydrase 4	reviewed		CA4	62	-	-	-
reviewed	BXGT010364	Carbonic anhydrase 7	reviewed		CA7	27	-	-	-
reviewed	BXGT004601	Carbonic anhydrase 12	reviewed		CA12	400	-	-	-

CHEMBL

CHEMBL3628130

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
O43570	BXGT004601	Carbonic anhydrase 12	reviewed	-	CA12	Ki	'='	399	nM
P22748	BXGT008802	Carbonic anhydrase 4	reviewed	-	CA4	Ki	'='	62	nM
P43166	BXGT010364	Carbonic anhydrase 7	reviewed	-	CA7	Ki	'='	26	nM
P00915	BXGT005689	Carbonic anhydrase 1	reviewed	-	CA1	Ki	'>'	10000	nM
P00918	BXGT005690	Carbonic anhydrase 2	reviewed	-	CA2	Ki	'='	6863	nM

Foods containing the compound

Foods

BXGF Id	Food Name	Scientific Name	Food Group
BXGF Id	Food Name	Scientific Name	Food Group
BXGF00787	Yellow pond-lily	Nuphar lutea	Herbs and Spices
BXGF00924	Phoenix loureiroi	Phoenix loureiroi	Medicinal Plant
BXGF00968	Thalictrum longistylum	Thalictrum longistylum	Medicinal Plant
BXGF01013	Trichilia hirta	Trichilia hirta	Human Edible Plant
BXGF01181	Atylosia trinervia	Atylosia trinervia	Others
BXGF01219	Salvia parryi	Salvia parryi	Others
BXGF01272	Iris ensata	Iris ensata	Medicinal Plant
BXGF01516	Petasites georgicus	Petasites georgicus	Others
BXGF02692	Plectocephalus chilensis	Plectocephalus chilensis	Others
BXGF02794	Ephedra aphylla	Ephedra aphylla	Others
BXGF02989	Turpinia ternata	Turpinia ternata	Medicinal Plant
BXGF04556	Xyris pterygoblephara	Xyris pterygoblephara	Others
BXGF05086	Quercus suber	Quercus suber	Medicinal Plant
BXGF05148	Munronia delavayi	Munronia delavayi	Others
BXGF05244	Elephantopus mollis	Elephantopus mollis	Medicinal Plant
BXGF05251	Allium neapolitanum	Allium neapolitanum	Medicinal Plant
BXGF05295	Gomortega keule	Gomortega keule	Human Edible Plant
BXGF05342	Cycas armstrongii	Cycas armstrongii	Human Edible Plant
BXGF05395	Cycas revoluta	Cycas revoluta	Medicinal Plant
BXGF05517	Quercus robur	Quercus robur	Medicinal Plant
BXGF05591	Mammillaria magnimamma	Mammillaria magnimamma	Others
BXGF05618	Licaria armeniaca	Licaria armeniaca	Human Edible Plant
BXGF05733	Typha domingensis	Typha domingensis	Medicinal Plant
BXGF05776	Picea mariana	Picea mariana	Medicinal Plant
BXGF05828	Viguiera oblongifolia	Viguiera oblongifolia	Others
BXGF06034	Viburnum urceolatum	Viburnum urceolatum	Others
BXGF06088	Euryops algoensis	Euryops algoensis	Others
BXGF06096	Artemisia schimperi	Artemisia schimperi	Others
BXGF06238	Gardenia jasminoides	Gardenia jasminoides	Medicinal Plant
BXGF06263	Litsea pungens	Litsea pungens	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}