Showing entry for 2-[(1S,6R)-6-(2,4-Dihydroxybenzoyl)-5-(2,4-Dihydroxyphenyl)-3-Methylcyclohex-2-En-1-Yl]-1,3,5A,8-Tetrahydroxy-10A-(3-Methylbut-2-Enyl)-[1]Benzofuro[3,2-B]Chromen-11-One


　 　 　 　 　 　 　 　 　 　 　 　 　 　 　
General Compound Information
BXGC IdBXGC0022169
Compound Name2-[(1S,6R)-6-(2,4-Dihydroxybenzoyl)-5-(2,4-Dihydroxyphenyl)-3-Methylcyclohex-2-En-1-Yl]-1,3,5A,8-Tetrahydroxy-10A-(3-Methylbut-2-Enyl)-[1]Benzofuro[3,2-B]Chromen-11-One
Structure
FormulaC40H36O12
InchiKeySUOXGDJCEWTZIZ-BQXUNMGUSA-N
SMILESCC(=CCC12Oc3c(C2(O)Oc2c(C1=O)c(O)c(c(c2)O)[C@H]1C=C(C)CC([C@H]1C(=O)c1ccc(cc1O)O)c1ccc(cc1O)O)ccc(c3)O)C
InchiInChI=1S/C40H36O12/c1-18(2)10-11-39-38(49)35-32(52-40(39,50)27-9-6-22(43)16-31(27)51-39)17-30(46)34(37(35)48)26-13-19(3)12-25(23-7-4-20(41)14-28(23)44)33(26)36(47)24-8-5-21(42)15-29(24)45/h4-10,13-17,25-26,33,41-46,48,50H,11-12H2,1-3H3/t25?,26-,33+,39?,40
IUPAC2-[(1S,6R)-6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-1,3,5a,8-tetrahydroxy-10a-(3-methylbut-2-enyl)-[1]benzofuro[3,2-b]chromen-11-one
Molecular Weight708.22
Pubchem Id23641096
Chembl IdCHEMBL1588549
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 CHEMBL1588549
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
O75496 BXGT005132 Geminin reviewed - GMNN Potency - 1636 nM
Q9UNA4 BXGT021785 DNA polymerase iota reviewed - POLI Potency - 17782 nM
Q9NUW8 BXGT021219 Tyrosyl-DNA phosphodiesterase 1 reviewed Enzyme TDP1 Potency - 25929 nM
P84022 BXGT012027 Mothers against decapentaplegic homolog 3 reviewed Transcription factor SMAD3 Potency - 15848 nM
Q77YF9 BXGT016886 Protein Vpr unreviewed - vpr Potency - 56234 nM
O75164 BXGT005104 Lysine-specific demethylase 4A reviewed - KDM4A Potency - 39810 nM
P43220 BXGT010367 Glucagon-like peptide 1 receptor reviewed G-protein coupled receptor GLP1R Potency - 12589 nM
P10520 BXGT007576 Streptokinase A reviewed - ska EC50 '=' 1206 nM
P17405 BXGT008304 Sphingomyelin phosphodiesterase reviewed Enzyme SMPD1 Potency - 100000 nM
O75874 BXGT005157 Isocitrate dehydrogenase [NADP] cytoplasmic reviewed - IDH1 Potency - 29092 nM
O95398 BXGT005378 Rap guanine nucleotide exchange factor 3 reviewed Enzyme modulator RAPGEF3 Potency - 25118 nM
Q13526 BXGT013369 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 reviewed - PIN1 Potency - 79432 nM
P37840 BXGT010015 Alpha-synuclein reviewed Transporter SNCA Potency - 31622 nM
Q9NUW8 BXGT021219 Tyrosyl-DNA phosphodiesterase 1 reviewed Enzyme TDP1 Potency - 23109 nM
Q9Y253 BXGT022216 DNA polymerase eta reviewed - POLH Potency - 35481 nM
Q99700 BXGT019949 Ataxin-2 reviewed Nucleic acid binding ATXN2 Potency - 35481 nM
O75874 BXGT005157 Isocitrate dehydrogenase [NADP] cytoplasmic reviewed - IDH1 Potency - 35481 nM
P63092 BXGT011495 Guanine nucleotide-binding protein G(s) subunit alpha isoforms short reviewed - GNAS Potency - 39810 nM
Q9UBT6 BXGT021664 DNA polymerase kappa reviewed - POLK Potency - 89125 nM
Foods  containing  the  compound
Foods
BXGF Id Food Name Scientific Name Food Group
BXGF Id Food Name Scientific Name Food Group
BXGF01921 Morus cathayana Morus cathayana Medicinal Plant
BXGF04607 Morus alba Morus alba 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