acompound

Showing entry for Aloin

　　　　　　　　　　　　　　　

General Compound Information
BXGC Id	BXGC0046599
Compound Name	Aloin
Structure
Formula	C21H22O9
InchiKey	AFHJQYHRLPMKHU-CGISPIQUSA-N
SMILES	OCc1cc(O)c2c(c1)C([C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)c1c(C2=O)c(O)ccc1
Inchi	InChI=1S/C21H22O9/c22-6-8-4-10-14(21-20(29)19(28)17(26)13(7-23)30-21)9-2-1-3-11(24)15(9)18(27)16(10)12(25)5-8/h1-5,13-14,17,19-26,28-29H,6-7H2/t13-,14?,17-,19+,20-,21+/m1/s1
IUPAC	1,8-dihydroxy-3-(hydroxymethyl)-10-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-10H-anthracen-9-one
Molecular Weight	418.13
Pubchem Id	9866696
Chembl Id	CHEMBL497001

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	BXGT009770	Bifunctional epoxide hydrolase 2	reviewed	Enzyme	EPHX2	-	37400	-	-
reviewed	BXGT009770	Bifunctional epoxide hydrolase 2	reviewed	Enzyme	EPHX2	57300	-	-	-
reviewed	BXGT005293	Thioredoxin reductase 1, cytoplasmic	reviewed		Txnrd1	-	>200000	-	-
reviewed	BXGT022399	Thioredoxin reductase 2, mitochondrial	reviewed		Txnrd2	-	>200000	-	-
reviewed	BXGT020448	P2Y purinoceptor 12	reviewed	G-protein coupled receptor	P2RY12	>10000	-	-	-

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
Q9BEG3	BXGT020092	5-lipoxygenase	unreviewed	-		IC50	'>'	30000	nM
Q9H244	BXGT020448	P2Y purinoceptor 12	reviewed	G-protein coupled receptor	P2RY12	Ki	'>'	10000	nM
Q9NPD5	BXGT021151	Solute carrier organic anion transporter family member 1B3	reviewed	Transporter	SLCO1B3	Inhibition	'='	66	%
Q9Z0J5	BXGT022399	Thioredoxin reductase 2, mitochondrial	reviewed	-	Txnrd2	IC50	'>'	200000	nM
Q9H244	BXGT020448	P2Y purinoceptor 12	reviewed	G-protein coupled receptor	P2RY12	Inhibition	'='	2	%
O89049	BXGT005293	Thioredoxin reductase 1, cytoplasmic	reviewed	-	Txnrd1	IC50	'>'	200000	nM
P34913	BXGT009770	Bifunctional epoxide hydrolase 2	reviewed	Enzyme	EPHX2	Ki	'='	57300	nM
P34913	BXGT009770	Bifunctional epoxide hydrolase 2	reviewed	Enzyme	EPHX2	IC50	'='	37400	nM
Q9Y6L6	BXGT022334	Solute carrier organic anion transporter family member 1B1	reviewed	Transporter	SLCO1B1	Inhibition	'='	48	%
P34913	BXGT009770	Bifunctional epoxide hydrolase 2	reviewed	Enzyme	EPHX2	Inhibition	-	-	-
P34913	BXGT009770	Bifunctional epoxide hydrolase 2	reviewed	Enzyme	EPHX2	Inhibition	'='	73	%

Foods containing the compound

Foods

BXGF Id	Food Name	Scientific Name	Food Group
BXGF Id	Food Name	Scientific Name	Food Group
BXGF01185	Aloe vera	Aloe vera	Medicinal Plant
BXGF01900	Aloe ferox	Aloe ferox	Medicinal Plant
BXGF03158	Rheum officinale	Rheum officinale	Medicinal Plant
BXGF03988	Rheum coreanum	Rheum coreanum	Others
BXGF04539	Rheum palmatum	Rheum palmatum	Medicinal Plant
BXGF04631	Aloe spicata	Aloe spicata	Medicinal Plant
BXGF04926	Aloe africana	Aloe africana	Medicinal Plant
BXGF05877	Rheum tanguticum	Rheum tanguticum	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}