acompound

Showing entry for (2R,3R,4S,5S,6R)-2-[[(1S,2R,3R)-7-Hydroxy-1-(4-Hydroxy-3,5-Dimethoxyphenyl)-3-(Hydroxymethyl)-6,8-Dimethoxy-1,2,3,4-Tetrahydronaphthalen-2-Yl]Methoxy]-6-(Hydroxymethyl)Oxane-3,4,5-Triol

　　　　　　　　　　　　　　　

General Compound Information
BXGC Id	BXGC0028823
Compound Name	(2R,3R,4S,5S,6R)-2-[[(1S,2R,3R)-7-Hydroxy-1-(4-Hydroxy-3,5-Dimethoxyphenyl)-3-(Hydroxymethyl)-6,8-Dimethoxy-1,2,3,4-Tetrahydronaphthalen-2-Yl]Methoxy]-6-(Hydroxymethyl)Oxane-3,4,5-Triol
Structure
Formula	C28H38O13
InchiKey	PQQRNPDHSJDAGV-HQSXISOASA-N
SMILES	OC[C@@H]1Cc2cc(OC)c(c(c2[C@@H]([C@H]1CO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)c1cc(OC)c(c(c1)OC)O)OC)O
Inchi	InChI=1S/C28H38O13/c1-36-16-7-13(8-17(37-2)22(16)31)20-15(11-40-28-26(35)25(34)23(32)19(10-30)41-28)14(9-29)5-12-6-18(38-3)24(33)27(39-4)21(12)20/h6-8,14-15,19-20,23,25-26,28-35H,5,9-11H2,1-4H3/t14-,15-,19+,20+,23+,25-,26+,28+/m0/s1
IUPAC	(2R,3R,4S,5S,6R)-2-[[(1S,2R,3R)-7-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-6,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Molecular Weight	582.23
Pubchem Id	10483388
Chembl Id	CHEMBL464198

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	BXGT021292	Sentrin-specific protease 1	reviewed	Enzyme	SENP1	-	14200	-	-
reviewed	BXGT021292	Sentrin-specific protease 1	reviewed	Enzyme	SENP1	-	24400	-	-

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
Q03431	BXGT012714	Parathyroid hormone/parathyroid hormone-related peptide receptor	reviewed	G-protein coupled receptor	PTH1R	Potency	-	89125	nM
P00734	BXGT005630	Prothrombin	reviewed	Enzyme	F2	Activity	-	-	-
Q9P0U3	BXGT021292	Sentrin-specific protease 1	reviewed	Enzyme	SENP1	IC50	-	14200	nM
P00811	BXGT005666	Beta-lactamase	reviewed	-	ampC	Potency	'='	2818	nM
P63092	BXGT011495	Guanine nucleotide-binding protein G(s) subunit alpha isoforms short	reviewed	-	GNAS	Potency	-	11220	nM
Q13526	BXGT013369	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	reviewed	-	PIN1	Potency	-	56234	nM
Q96KQ7	BXGT019687	Histone-lysine N-methyltransferase EHMT2	reviewed	Epigenetic regulator	EHMT2	Potency	-	6309	nM
Q9P0U3	BXGT021292	Sentrin-specific protease 1	reviewed	Enzyme	SENP1	IC50	-	24400	nM
P18031	BXGT008369	Tyrosine-protein phosphatase non-receptor type 1	reviewed	-	PTPN1	Activity	-	-	-

Foods containing the compound

Foods

BXGF Id	Food Name	Scientific Name	Food Group
BXGF Id	Food Name	Scientific Name	Food Group
BXGF02109	Embelia ribes	Embelia ribes	Medicinal Plant
BXGF02567	Lycium chinense	Lycium chinense	Medicinal Plant
BXGF03373	Orthocaulis attenuatus	Orthocaulis attenuatus	Others
BXGF04043	Blitum virgatum	Blitum virgatum	Others
BXGF04174	Scabiosa pyrenaica	Scabiosa pyrenaica	Others
BXGF04209	Chaenomeles sinensis	Chaenomeles sinensis	Medicinal Plant
BXGF04316	Barbarea verna	Barbarea verna	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}