acompound

Showing entry for (3S)-3,5,7-Trihydroxy-2-[(2S,3S)-3-(4-Hydroxy-3-Methoxyphenyl)-2-(Hydroxymethyl)-2,3-Dihydro-1,4-Benzodioxin-6-Yl]-2,3-Dihydrochromen-4-One

　　　　　　　　　　　　　　　

General Compound Information
BXGC Id	BXGC0043026
Compound Name	(3S)-3,5,7-Trihydroxy-2-[(2S,3S)-3-(4-Hydroxy-3-Methoxyphenyl)-2-(Hydroxymethyl)-2,3-Dihydro-1,4-Benzodioxin-6-Yl]-2,3-Dihydrochromen-4-One
Structure
Formula	C25H22O10
InchiKey	SEBFKMXJBCUCAI-ILJKEPSESA-N
SMILES	OC[C@@H]1Oc2ccc(cc2O[C@H]1c1ccc(c(c1)OC)O)C1Oc2cc(O)cc(c2C(=O)[C@H]1O)O
Inchi	InChI=1S/C25H22O10/c1-32-17-6-11(2-4-14(17)28)24-20(10-26)33-16-5-3-12(7-18(16)34-24)25-23(31)22(30)21-15(29)8-13(27)9-19(21)35-25/h2-9,20,23-29,31H,10H2,1H3/t20-,23+,24-,25?/m0/s1
IUPAC	(3S)-3,5,7-trihydroxy-2-[(2S,3S)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2,3-dihydrochromen-4-one
Molecular Weight	482.12
Pubchem Id	16211710
Chembl Id	CHEMBL245121

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

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
Q962Y6	BXGT019597	Thioredoxin glutathione reductase	unreviewed	-	TGR	Potency	'='	44668	nM
O75496	BXGT005132	Geminin	reviewed	-	GMNN	Potency	-	6513	nM
P03070	BXGT006016	Large T antigen	reviewed	-		IC50	-	57450	nM
Q9Y253	BXGT022216	DNA polymerase eta	reviewed	-	POLH	Potency	-	56234	nM
Q9UNA4	BXGT021785	DNA polymerase iota	reviewed	-	POLI	Potency	-	44668	nM
Q9NUW8	BXGT021219	Tyrosyl-DNA phosphodiesterase 1	reviewed	Enzyme	TDP1	Potency	-	8199	nM
Q9NUW8	BXGT021219	Tyrosyl-DNA phosphodiesterase 1	reviewed	Enzyme	TDP1	Potency	-	29092	nM
Q96KQ7	BXGT019687	Histone-lysine N-methyltransferase EHMT2	reviewed	Epigenetic regulator	EHMT2	Potency	-	25118	nM
O89049	BXGT005293	Thioredoxin reductase 1, cytoplasmic	reviewed	-	Txnrd1	Potency	-	79432	nM
P63092	BXGT011495	Guanine nucleotide-binding protein G(s) subunit alpha isoforms short	reviewed	-	GNAS	Potency	-	25118	nM

Foods containing the compound

Foods

BXGF Id	Food Name	Scientific Name	Food Group
BXGF Id	Food Name	Scientific Name	Food Group
BXGF05504	Silybum marianum	Silybum marianum	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}