Showing entry for (9R)-9-[(9R)-2-Carboxy-4-Hydroxy-10-Oxo-5-[(3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl]Oxy-9H-Anthracen-9-Yl]-4-Hydroxy-10-Oxo-5-[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl]Oxy-9H-Anthracene-2-Carboxylic Acid


　 　 　 　 　 　 　 　 　 　 　 　 　 　 　
General Compound Information
BXGC IdBXGC0022009
Compound Name(9R)-9-[(9R)-2-Carboxy-4-Hydroxy-10-Oxo-5-[(3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl]Oxy-9H-Anthracen-9-Yl]-4-Hydroxy-10-Oxo-5-[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl]Oxy-9H-Anthracene-2-Carboxylic Acid
Structure
FormulaC42H38O20
InchiKeyIPQVTOJGNYVQEO-GTCVFCFLSA-N
SMILESOC[C@H]1OC(Oc2cccc3c2C(=O)c2c([C@@H]3[C@H]3c4cc(cc(c4C(=O)c4c3cccc4O[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)O)C(=O)O)cc(cc2O)C(=O)O)[C@@H]([C@H]([C@@H]1O)O)O
InchiInChI=1S/C42H38O20/c43-11-23-31(47)35(51)37(53)41(61-23)59-21-5-1-3-15-25(17-7-13(39(55)56)9-19(45)27(17)33(49)29(15)21)26-16-4-2-6-22(60-42-38(54)36(52)32(48)24(12-44)62-42)30(16)34(50)28-18(26)8-14(40(57)58)10-20(28)46/h1-10,23-26,31-32,35-38,41-48,51-5
IUPAC(9R)-9-[(9R)-2-carboxy-4-hydroxy-10-oxo-5-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-anthracen-9-yl]-4-hydroxy-10-oxo-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-anthracene-2-carboxylic acid
Molecular Weight862.2
Pubchem Id16218404
Chembl IdCHEMBL1362935
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 53380
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 BXGT022194 Zinc finger protein mex-5 reviewed mex-5 - - - 7249
reviewed BXGT010325 Tropomyosin alpha-1 chain reviewed TPM1 - 2724 - -
reviewed BXGT004081 Disintegrin and metalloproteinase domain-containing protein 10 reviewed ADAM10 - 23168 - -
reviewed BXGT011847 Disintegrin and metalloproteinase domain-containing protein 17 reviewed ADAM17 - 30390 - -
reviewed BXGT005384 Tyrosyl-DNA phosphodiesterase 2 reviewed TDP2 - 128309 - -
reviewed BXGT012627 1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase beta-3 reviewed Enzyme PLCB3 - 108765 - -
reviewed BXGT005130 PC4 and SFRS1-interacting protein reviewed Signaling PSIP1 - 833.7 - -
reviewed BXGT005130 PC4 and SFRS1-interacting protein reviewed Signaling PSIP1 - 1052 - -
CHEMBL CHEMBL1362935
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 - 730 nM
O95398 BXGT005378 Rap guanine nucleotide exchange factor 3 reviewed Enzyme modulator RAPGEF3 Potency - 3548 nM
O75496 BXGT005132 Geminin reviewed - GMNN Potency - 1258 nM
Q9XUB2 BXGT022194 Zinc finger protein mex-5 reviewed - mex-5 EC50 '=' 7249 nM
Q8WZA2 BXGT019025 Rap guanine nucleotide exchange factor 4 reviewed Enzyme modulator RAPGEF4 Potency - 28183 nM
Q4GZG4 BXGT014813 Phosphoglycerate kinase unreviewed - PGKC Potency - 2906 nM
O15648 BXGT004185 ATP-dependent 6-phosphofructokinase reviewed - pfk Potency - 4775 nM
Q962Y6 BXGT019597 Thioredoxin glutathione reductase unreviewed - TGR Potency '=' 56234 nM
Q13526 BXGT013369 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 reviewed - PIN1 Potency - 707 nM
P19174 BXGT008467 1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase gamma-1 reviewed Enzyme PLCG1 IC50 '=' 18791 nM
O75604 BXGT005139 Ubiquitin carboxyl-terminal hydrolase 2 reviewed Enzyme USP2 Potency '=' 4466 nM
Q96QE3 BXGT019718 ATPase family AAA domain-containing protein 5 reviewed - ATAD5 Potency - 17782 nM
Q9UBT6 BXGT021664 DNA polymerase kappa reviewed - POLK Potency - 707 nM
O75164 BXGT005104 Lysine-specific demethylase 4A reviewed - KDM4A Potency - 316 nM
O95149 BXGT005350 Snurportin-1 reviewed - SNUPN Potency - 4466 nM
Q14974 BXGT013516 Importin subunit beta-1 reviewed Transporter KPNB1 Potency - 4466 nM
O15648 BXGT004185 ATP-dependent 6-phosphofructokinase reviewed - pfk Potency - 42 nM
Q14191 BXGT013452 Werner syndrome ATP-dependent helicase reviewed Enzyme WRN Potency - 3981 nM
O95149 BXGT005350 Snurportin-1 reviewed - SNUPN Potency - 18356 nM
Q14974 BXGT013516 Importin subunit beta-1 reviewed Transporter KPNB1 Potency - 18356 nM
P62826 BXGT011463 GTP-binding nuclear protein Ran reviewed Enzyme modulator RAN Potency - 18356 nM
P11308 BXGT007684 Transcriptional regulator ERG reviewed Transcription factor ERG Potency - 39810 nM
Q01970 BXGT012627 1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase beta-3 reviewed Enzyme PLCB3 IC50 '=' 108765 nM
O15648 BXGT004185 ATP-dependent 6-phosphofructokinase reviewed - pfk Potency - 169 nM
Q9NUW8 BXGT021219 Tyrosyl-DNA phosphodiesterase 1 reviewed Enzyme TDP1 Potency - 14581 nM
P07378 BXGT006616 Phosphoglycerate kinase, glycosomal reviewed - Potency - 1000 nM
P39748 BXGT010134 Flap endonuclease 1 reviewed Enzyme FEN1 Potency - 1258 nM
Q96KQ7 BXGT019687 Histone-lysine N-methyltransferase EHMT2 reviewed Epigenetic regulator EHMT2 Potency - 1258 nM
P27695 BXGT009199 DNA-(apurinic or apyrimidinic site) lyase reviewed - APEX1 Potency - 67 nM
P11473 BXGT007709 Vitamin D3 receptor reviewed Nuclear receptor VDR Potency - 56234 nM
O89049 BXGT005293 Thioredoxin reductase 1, cytoplasmic reviewed - Txnrd1 Potency - 79432 nM
P08659 BXGT006805 Luciferin 4-monooxygenase reviewed - Potency - 21331 nM
Q16236 BXGT013624 Nuclear factor erythroid 2-related factor 2 reviewed Enzyme NFE2L2 Potency - 18356 nM
Q9Y468 BXGT022270 Lethal(3)malignant brain tumor-like protein 1 reviewed Epigenetic regulator L3MBTL1 Potency '=' 158 nM
Q92830 BXGT019379 Histone acetyltransferase KAT2A reviewed - KAT2A Potency - 707 nM
P78536 BXGT011847 Disintegrin and metalloproteinase domain-containing protein 17 reviewed - ADAM17 IC50 '=' 30390 nM
Q2TB90 BXGT014214 Putative hexokinase HKDC1 reviewed Kinase HKDC1 IC50 '>' 80000 nM
Q9UIF8 BXGT021718 Bromodomain adjacent to zinc finger domain protein 2B reviewed - BAZ2B Potency - 794 nM
P45379 BXGT010459 Troponin T, cardiac muscle reviewed Cellular structure TNNT2 IC50 '=' 2724 nM
P19429 BXGT008479 Troponin I, cardiac muscle reviewed Cellular structure TNNI3 IC50 '=' 2724 nM
P63316 BXGT011517 Troponin C, slow skeletal and cardiac muscles reviewed Calcium-binding protein TNNC1 IC50 '=' 2724 nM
Q2TB90 BXGT014214 Putative hexokinase HKDC1 reviewed Kinase HKDC1 IC50 '=' 1610 nM
G5EF15 BXGT003524 Cytoplasmic zinc-finger protein unreviewed - pos-1 EC50 '>' 300000 nM
P84022 BXGT012027 Mothers against decapentaplegic homolog 3 reviewed Transcription factor SMAD3 Potency - 15848 nM
O94925 BXGT005342 Glutaminase kidney isoform, mitochondrial reviewed Enzyme GLS Potency - 446 nM
Q99700 BXGT019949 Ataxin-2 reviewed Nucleic acid binding ATXN2 Potency - 28183 nM
Q57TT1 BXGT015153 Uncharacterized protein unreviewed - Tb927.8.6820 Potency - 39810 nM
Q13148 BXGT013318 TAR DNA-binding protein 43 reviewed - TARDBP Potency - 12589 nM
P17405 BXGT008304 Sphingomyelin phosphodiesterase reviewed Enzyme SMPD1 Potency - 50118 nM
Q03431 BXGT012714 Parathyroid hormone/parathyroid hormone-related peptide receptor reviewed G-protein coupled receptor PTH1R Potency - 44668 nM
P53350 BXGT010984 Serine/threonine-protein kinase PLK1 reviewed Kinase PLK1 Potency - 1683 nM
O95551 BXGT005384 Tyrosyl-DNA phosphodiesterase 2 reviewed - TDP2 IC50 '>' 128309 nM
O94782 BXGT005332 Ubiquitin carboxyl-terminal hydrolase 1 reviewed Enzyme USP1 Potency - 7079 nM
P83916 BXGT012025 Chromobox protein homolog 1 reviewed Epigenetic regulator CBX1 Potency - 631 nM
Foods  containing  the  compound
Foods
BXGF Id Food Name Scientific Name Food Group
BXGF Id Food Name Scientific Name Food Group
BXGF03158 Rheum officinale Rheum officinale Medicinal Plant
BXGF04283 Terminalia chebula Terminalia chebula Medicinal Plant
BXGF04539 Rheum palmatum Rheum palmatum Medicinal Plant
BXGF04605 Senna alexandrina Senna alexandrina Medicinal Plant
BXGF04914 Cassia acutifolia Cassia acutifolia Medicinal Plant
BXGF04968 Cassia angustifolia Cassia angustifolia Medicinal Plant
BXGF05877 Rheum tanguticum Rheum tanguticum 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