Showing entry for Bergamottin


　 　 　 　 　 　 　 　 　 　 　 　 　 　 　
General Compound Information
BXGC IdBXGC0025017
Compound NameBergamottin
Structure
FormulaC21H22O4
InchiKeyDBMJZOMNXBSRED-OQLLNIDSSA-N
SMILESC/C(=C\COc1c2ccoc2cc2c1ccc(=O)o2)/CCC=C(C)C
InchiInChI=1S/C21H22O4/c1-14(2)5-4-6-15(3)9-11-24-21-16-7-8-20(22)25-19(16)13-18-17(21)10-12-23-18/h5,7-10,12-13H,4,6,11H2,1-3H3/b15-9+
IUPAC4-[(2E)-3,7-dimethylocta-2,6-dienoxy]furo[3,2-g]chromen-7-one
Molecular Weight338.15
Pubchem Id5471349
Chembl IdCHEMBL1078442
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 HJJ
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
P04798 BXGT006265 Cytochrome P450 1A1 reviewed CYP1A1 Enzyme - - - -
Binding DB 50310823
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 BXGT011200 Beta-secretase 1 reviewed Enzyme BACE1 - 32200 - -
reviewed BXGT011200 Beta-secretase 1 reviewed Enzyme BACE1 34800 - - -
reviewed BXGT011200 Beta-secretase 1 reviewed Enzyme BACE1 700 - - -
reviewed BXGT006812 Cytochrome P450 3A4 reviewed Enzyme CYP3A4 - 2420 - -
reviewed BXGT006337 Cytochrome P450 2E1 reviewed CYP2E1 40000 - - -
reviewed BXGT008603 Cytochrome P450 2B6 reviewed CYP2B6 5200 - - -
reviewed BXGT006812 Cytochrome P450 3A4 reviewed Enzyme CYP3A4 7700 - - -
reviewed BXGT008604 Cytochrome P450 3A5 reviewed Enzyme CYP3A5 20000 - - -
reviewed BXGT005480 Cytochrome P450 2B4 reviewed CYP2B4 2800 - - -
reviewed BXGT005479 Cytochrome P450 2B1 reviewed Cyp2b1 2400 - - -
CHEMBL CHEMBL1078442
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
Q9NUW8 BXGT021219 Tyrosyl-DNA phosphodiesterase 1 reviewed Enzyme TDP1 Potency '=' 50118 nM
P08684 BXGT006812 Cytochrome P450 3A4 reviewed Enzyme CYP3A4 Ki '=' 7700 nM
P00176 BXGT005479 Cytochrome P450 2B1 reviewed - Cyp2b1 Ki '=' 2400 nM
P08684 BXGT006812 Cytochrome P450 3A4 reviewed Enzyme CYP3A4 Kinact '=' 0 min-1
P56817 BXGT011200 Beta-secretase 1 reviewed Enzyme BACE1 Ki '=' 34800 nM
P83916 BXGT012025 Chromobox protein homolog 1 reviewed Epigenetic regulator CBX1 Potency - 35481 nM
P11712 BXGT007738 Cytochrome P450 2C9 reviewed - CYP2C9 Potency '=' 31 nM
P10635 BXGT007595 Cytochrome P450 2D6 reviewed - CYP2D6 Potency '=' 63 nM
P16473 BXGT008234 Thyrotropin receptor reviewed G-protein coupled receptor TSHR Potency '=' 12589 nM
P08183 BXGT006741 ATP-dependent translocase ABCB1 reviewed Transporter ABCB1 Activity - - -
P56817 BXGT011200 Beta-secretase 1 reviewed Enzyme BACE1 IC50 '=' 32200 nM
P20815 BXGT008604 Cytochrome P450 3A5 reviewed Enzyme CYP3A5 Partition ratio '=' 20 -
P08183 BXGT006741 ATP-dependent translocase ABCB1 reviewed Transporter ABCB1 EC200 '=' 0 uM
P00176 BXGT005479 Cytochrome P450 2B1 reviewed - Cyp2b1 Kinact '=' 0 min-1
P56817 BXGT011200 Beta-secretase 1 reviewed Enzyme BACE1 Inhibition - - -
O94956 BXGT005343 Solute carrier organic anion transporter family member 2B1 reviewed Transporter SLCO2B1 Activity '=' 40 %
O75164 BXGT005104 Lysine-specific demethylase 4A reviewed - KDM4A Potency - 56234 nM
P56817 BXGT011200 Beta-secretase 1 reviewed Enzyme BACE1 Ki '=' 700 nM
P05181 BXGT006337 Cytochrome P450 2E1 reviewed - CYP2E1 Ki '=' 40000 nM
P08684 BXGT006812 Cytochrome P450 3A4 reviewed Enzyme CYP3A4 IC50 '=' 2420 nM
P08684 BXGT006812 Cytochrome P450 3A4 reviewed Enzyme CYP3A4 Inhibition - - -
P00178 BXGT005480 Cytochrome P450 2B4 reviewed - CYP2B4 Kinact '=' 0 min-1
P20813 BXGT008603 Cytochrome P450 2B6 reviewed - CYP2B6 Partition ratio '=' 2 -
O88397 BXGT005271 Solute carrier organic anion transporter family member 1A5 reviewed - Slco1a5 Activity '=' 22 %
P05181 BXGT006337 Cytochrome P450 2E1 reviewed - CYP2E1 Kinact '=' 0 min-1
P81908 BXGT011959 Cholinesterase reviewed - BCHE Inhibition - - -
P08684 BXGT006812 Cytochrome P450 3A4 reviewed Enzyme CYP3A4 Ratio '=' 0 /uM/min
P20815 BXGT008604 Cytochrome P450 3A5 reviewed Enzyme CYP3A5 Ki '=' 20000 nM
P00178 BXGT005480 Cytochrome P450 2B4 reviewed - CYP2B4 Ki '=' 2800 nM
P15917 BXGT008169 Lethal factor reviewed - lef Potency '=' 25118 nM
P33261 BXGT009707 Cytochrome P450 2C19 reviewed - CYP2C19 Potency '=' 10 nM
P20815 BXGT008604 Cytochrome P450 3A5 reviewed Enzyme CYP3A5 Kinact '=' 0 min-1
O94956 BXGT005343 Solute carrier organic anion transporter family member 2B1 reviewed Transporter SLCO2B1 Activity - - -
Q16678 BXGT013656 Cytochrome P450 1B1 reviewed Enzyme CYP1B1 Ki '=' 587000 nM
Q13526 BXGT013369 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 reviewed - PIN1 Potency - 79432 nM
P08684 BXGT006812 Cytochrome P450 3A4 reviewed Enzyme CYP3A4 mechanism based inhibition - - -
P20813 BXGT008603 Cytochrome P450 2B6 reviewed - CYP2B6 Kinact '=' 0 min-1
P20813 BXGT008603 Cytochrome P450 2B6 reviewed - CYP2B6 Ki '=' 5200 nM
P31749 BXGT009574 RAC-alpha serine/threonine-protein kinase reviewed Kinase AKT1 Inhibition - - -
Foods  containing  the  compound
Foods
BXGF Id Food Name Scientific Name Food Group
BXGF Id Food Name Scientific Name Food Group
BXGF00055 Pummelo Citrus maxima Fruits
BXGF03735 Hansenia weberbaueriana Hansenia weberbaueriana Others
BXGF03865 Hansenia forbesii Hansenia forbesii Others
BXGF03888 Angelica dahurica Angelica dahurica Medicinal Plant
BXGF04900 Ostericum grosseserratum Ostericum grosseserratum Human Edible Plant
BXGF04959 Citrus hystrix Citrus hystrix Medicinal Plant
BXGF06107 Glehnia littoralis Glehnia littoralis 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