acompound

Showing entry for centaurein

General Compound Information
BXGC Id	BXGC0028639
Compound Name	centaurein
Structure
Formula	C24H26O13
InchiKey	GGMCFLXPZMBJMV-NPVWYNPDSA-N
SMILES	OC[C@H]1O[C@@H](Oc2cc3oc(c4ccc(c(c4)O)OC)c(c(=O)c3c(c2OC)O)OC)[C@@H]([C@H]([C@@H]1O)O)O
Inchi	InChI=1S/C24H26O13/c1-32-11-5-4-9(6-10(11)26)21-23(34-3)18(29)15-12(35-21)7-13(22(33-2)17(15)28)36-24-20(31)19(30)16(27)14(8-25)37-24/h4-7,14,16,19-20,24-28,30-31H,8H2,1-3H3/t14-,16-,19+,20-,24-/m1/s1
IUPAC	5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,6-dimethoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
Molecular Weight	522.14
Pubchem Id	5489090
Chembl Id	CHEMBL484037

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

n.a

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

CHEMBL

CHEMBL484037

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
Q9Y6L6	BXGT022334	Solute carrier organic anion transporter family member 1B1	reviewed	Transporter	SLCO1B1	Inhibition	'='	405	%
Q9NPD5	BXGT021151	Solute carrier organic anion transporter family member 1B3	reviewed	Transporter	SLCO1B3	Inhibition	'='	91	%
P15121	BXGT008083	Aldo-keto reductase family 1 member B1	reviewed	Enzyme	AKR1B1	Inhibition	'='	0	%
P15121	BXGT008083	Aldo-keto reductase family 1 member B1	reviewed	Enzyme	AKR1B1	Inhibition	'='	47	%
P15121	BXGT008083	Aldo-keto reductase family 1 member B1	reviewed	Enzyme	AKR1B1	Inhibition	'='	72	%

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
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}