acompound

Showing entry for Marein

General Compound Information
BXGC Id	BXGC0052229
Compound Name	Marein
Structure
Formula	C21H22O11
InchiKey	XGEYXJDOVMEJNG-HTFDPZBKSA-N
SMILES	OC[C@H]1O[C@@H](Oc2ccc(c(c2O)O)C(=O)/C=C/c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O
Inchi	InChI=1S/C21H22O11/c22-8-15-18(28)19(29)20(30)21(32-15)31-14-6-3-10(16(26)17(14)27)11(23)4-1-9-2-5-12(24)13(25)7-9/h1-7,15,18-22,24-30H,8H2/b4-1+/t15-,18-,19+,20-,21-/m1/s1
IUPAC	(E)-3-(3,4-dihydroxyphenyl)-1-[2,3-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-one
Molecular Weight	450.12
Pubchem Id	6441269
Chembl Id	CHEMBL490510

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

50250286

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	BXGT005575	Epidermal growth factor receptor	reviewed	Kinase	EGFR	-	19000000	-	-

CHEMBL

CHEMBL490510

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
O97447	BXGT005436	Putative fructose-1,6-bisphosphate aldolase	unreviewed	-	ald	Potency	'='	17740	nM
Q9F4F7	BXGT020344	4'-phosphopantetheinyl transferase ffp	reviewed	-	ffp	Potency	'='	31622	nM
P00533	BXGT005575	Epidermal growth factor receptor	reviewed	Kinase	EGFR	IC50	'='	19000000	nM
Q9NUW8	BXGT021219	Tyrosyl-DNA phosphodiesterase 1	reviewed	Enzyme	TDP1	Potency	'='	3981	nM
O42275	BXGT004559	Acetylcholinesterase	reviewed	-	ache	Inhibition	'='	22	%
P81908	BXGT011959	Cholinesterase	reviewed	-	BCHE	Inhibition	'='	2	%
Q9UBT6	BXGT021664	DNA polymerase kappa	reviewed	-	POLK	Potency	-	188	nM
P10253	BXGT007550	Lysosomal alpha-glucosidase	reviewed	Enzyme	GAA	Potency	'='	25118	nM
P11473	BXGT007709	Vitamin D3 receptor	reviewed	Nuclear receptor	VDR	Potency	-	39810	nM
P10253	BXGT007550	Lysosomal alpha-glucosidase	reviewed	Enzyme	GAA	Potency	-	25118	nM
P27695	BXGT009199	DNA-(apurinic or apyrimidinic site) lyase	reviewed	-	APEX1	Potency	-	2511	nM

Foods containing the compound

Foods

BXGF Id	Food Name	Scientific Name	Food Group
BXGF Id	Food Name	Scientific Name	Food Group
BXGF01966	Chromolaena odorata	Chromolaena odorata	Medicinal Plant
BXGF02311	Cirsium chinense	Cirsium chinense	Medicinal Plant
BXGF03082	Bidens pilosa	Bidens pilosa	Medicinal Plant
BXGF03336	Lepidium graminifolium	Lepidium graminifolium	Medicinal Plant
BXGF03378	Drosera indica	Drosera indica	Medicinal Plant
BXGF03515	Astragalus bisulcatus	Astragalus bisulcatus	Medicinal Plant
BXGF03593	Pinus flexilis	Pinus flexilis	Medicinal Plant
BXGF03598	Brachyglottis bidwillii	Brachyglottis bidwillii	Others
BXGF03621	Galium mollugo	Galium mollugo	Medicinal Plant
BXGF03634	Drummondita hassellii	Drummondita hassellii	Others
BXGF03647	Aconitum napellus	Aconitum napellus	Medicinal Plant
BXGF03667	Ephedra distachya	Ephedra distachya	Medicinal Plant
BXGF03685	Typha latifolia	Typha latifolia	Medicinal Plant
BXGF03700	Achillea nana	Achillea nana	Human Edible Plant
BXGF03723	Senegalia mellifera	Senegalia mellifera	Medicinal Plant
BXGF03736	Psilotum nudum	Psilotum nudum	Medicinal Plant
BXGF03777	Uncaria sterrophylla	Uncaria sterrophylla	Human Edible Plant
BXGF03801	Vicia amoena	Vicia amoena	Medicinal Plant
BXGF03834	Flindersia xanthoxyla	Flindersia xanthoxyla	Others
BXGF03849	Calea lantanoides	Calea lantanoides	Others
BXGF03867	Bothriocline ripensis	Bothriocline ripensis	Others
BXGF03886	Ballota limbata	Ballota limbata	Medicinal Plant
BXGF03890	Boenninghausenia albiflora	Boenninghausenia albiflora	Medicinal Plant
BXGF03895	Cibotium barometz	Cibotium barometz	Medicinal Plant
BXGF03911	Dysosma pleianthum	Dysosma pleianthum	Others
BXGF03917	Coronilla cretica	Coronilla cretica	Others
BXGF03945	Gardenia imperialis	Gardenia imperialis	Others
BXGF03955	Grindelia scorzonerifolia	Grindelia scorzonerifolia	Others
BXGF03975	Lonchocarpus atropurpureus	Lonchocarpus atropurpureus	Others
BXGF03996	Baccharoides lasiopus	Baccharoides lasiopus	Medicinal Plant
BXGF05777	Gomesa radicans	Gomesa radicans	Others
BXGF06215	Elaeodendron alluaudianum	Elaeodendron alluaudianum	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}