acompound

Showing entry for 2-(3,4-Dihydroxyphenyl)-5-Hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-Trihydroxy-6-Methyloxan-2-Yl]Oxymethyl]Oxan-2-Yl]Oxychromen-4-One

　　　　　　　　　　　　　　　

General Compound Information
BXGC Id	BXGC0027644
Compound Name	2-(3,4-Dihydroxyphenyl)-5-Hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-Trihydroxy-6-Methyloxan-2-Yl]Oxymethyl]Oxan-2-Yl]Oxychromen-4-One
Structure
Formula	C27H30O15
InchiKey	MGYBYJXAXUBTQF-FOBVWLSUSA-N
SMILES	O[C@H]1[C@@H](O[C@@H]([C@H]([C@@H]1O)O)CO[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)Oc1cc(O)c2c(c1)oc(cc2=O)c1ccc(c(c1)O)O
Inchi	InChI=1S/C27H30O15/c1-9-20(32)22(34)24(36)26(39-9)38-8-18-21(33)23(35)25(37)27(42-18)40-11-5-14(30)19-15(31)7-16(41-17(19)6-11)10-2-3-12(28)13(29)4-10/h2-7,9,18,20-30,32-37H,8H2,1H3/t9-,18+,20-,21+,22+,23-,24+,25+,26+,27+/m0/s1
IUPAC	2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
Molecular Weight	594.16
Pubchem Id	10461109
Chembl Id	CHEMBL1714943

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	-	6840	-	-
reviewed	BXGT021292	Sentrin-specific protease 1	reviewed	Enzyme	SENP1	-	14700	-	-

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
Q13526	BXGT013369	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	reviewed	-	PIN1	Potency	-	10000	nM
Q9P0U3	BXGT021292	Sentrin-specific protease 1	reviewed	Enzyme	SENP1	IC50	-	6840	nM
O75164	BXGT005104	Lysine-specific demethylase 4A	reviewed	-	KDM4A	AC50	'='	2864	nM
O94925	BXGT005342	Glutaminase kidney isoform, mitochondrial	reviewed	Enzyme	GLS	Potency	-	35481	nM
Q9H3R0	BXGT020465	Lysine-specific demethylase 4C	reviewed	-	KDM4C	AC50	'='	2818	nM
Q63470	BXGT016073	Dual specificity tyrosine-phosphorylation-regulated kinase 1A	reviewed	-	Dyrk1a	AC50	'='	15803	nM
O75496	BXGT005132	Geminin	reviewed	-	GMNN	Potency	-	9200	nM
Q9H0H5	BXGT020436	Rac GTPase-activating protein 1	reviewed	Enzyme modulator	RACGAP1	IC50	-	42700	nM
Q9P0U3	BXGT021292	Sentrin-specific protease 1	reviewed	Enzyme	SENP1	IC50	-	14700	nM

Foods containing the compound

Foods

BXGF Id	Food Name	Scientific Name	Food Group
BXGF Id	Food Name	Scientific Name	Food Group
BXGF01498	Biebersteinia orphanidis	Biebersteinia orphanidis	Others
BXGF01509	Solanum dulcamara	Solanum dulcamara	Medicinal Plant
BXGF01910	Trachelospermum asiaticum	Trachelospermum asiaticum	Medicinal Plant
BXGF02104	Derris reticulata	Derris reticulata	Others
BXGF02232	Gentiana arisanensis	Gentiana arisanensis	Others
BXGF02376	Ballota lanata	Ballota lanata	Others
BXGF02649	Merendera sobolifera	Merendera sobolifera	Others
BXGF02680	Eucalyptus ovata	Eucalyptus ovata	Others
BXGF05516	Psorothamnus spinosus	Psorothamnus spinosus	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}