Showing entry for Isorhamnetin 3-neohesperoside


　 　 　 　 　 　 　 　 　 　 　 　 　 　 　
General Compound Information
BXGC IdBXGC0004034
Compound NameIsorhamnetin 3-neohesperoside
Structure
FormulaC28H32O16
InchiKeyQHLKSZBFIJJREC-SPSUIZEHSA-N
SMILES[H][C@@]1(C)O[C@@]([H])(O[C@@]2([H])[C@]([H])(OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC(OC)=C(O)C=C3)O[C@]([H])(CO)[C@@]([H])(O)[C@]2([H])O)[C@]([H])(O)[C@]([H])(O)[C@@]1([H])O
InchiInChI=1S/C28H32O16/c1-9-18(33)21(36)23(38)27(40-9)44-26-22(37)19(34)16(8-29)42-28(26)43-25-20(35)17-13(32)6-11(30)7-15(17)41-24(25)10-3-4-12(31)14(5-10)39-2/h3-7,9,16,18-19,21-23,26-34,36-38H,8H2,1-2H3/t9-,16+,18-,19+,21+,22-,23+,26+,27-,28-/m0/s1
IUPAC3-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4H-chromen-4-one
Molecular Weight624.55
Pubchem Id11664505
Chembl IdCHEMBL442566
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 CHEMBL442566
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
P03372 BXGT006059 Estrogen receptor reviewed Nuclear receptor ESR1 Activity '=' 88 %
P03372 BXGT006059 Estrogen receptor reviewed Nuclear receptor ESR1 Activity '=' 55 %
Foods  containing  the  compound
Foods
BXGF Id Food Name Scientific Name Food Group
BXGF Id Food Name Scientific Name Food Group
BXGF00205 Corn Zea mays Cereals and cereal products
BXGF00337 Ginkgo nuts Ginkgo biloba Herbs and Spices
BXGF00522 Narrowleaf cattail Typha angustifolia Vegetables
BXGF04600 Typha orientalis Typha orientalis Medicinal Plant
BXGF04759 Calendula officinalis Calendula officinalis 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