Showing entry for Chebulinic acid


　 　 　 　 　 　 　 　 　 　 　 　 　 　 　
General Compound Information
BXGC IdBXGC0050823
Compound NameChebulinic acid
Structure
FormulaC41H32O27
InchiKeyYGVHOSGNOYKRIH-AAYPSMFASA-N
SMILESOC(=O)C[C@@H]1C(=O)O[C@@H]2C(COC(=O)c3cc(O)c(c(c3)O)O)O[C@H]([C@H]([C@H]2OC(=O)c2cc(O)c(c(c2)O)O)OC(=O)c2c3[C@H]1[C@H](O)C(=O)Oc3c(c(c2)O)O)OC(=O)c1cc(O)c(c(c1)O)O
InchiInChI=1S/C41H32O27/c42-15-1-10(2-16(43)26(15)51)35(56)62-9-22-31-33(66-36(57)11-3-17(44)27(52)18(45)4-11)34(41(63-22)68-37(58)12-5-19(46)28(53)20(47)6-12)67-38(59)13-7-21(48)29(54)32-25(13)24(30(55)40(61)65-32)14(8-23(49)50)39(60)64-31/h1-7,14,22,24,30-31
IUPAC
Molecular Weight956.11
Pubchem Id16745534
Chembl IdCHEMBL1391063
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 47828
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 BXGT011219 Regulator of G-protein signaling 8 reviewed Enzyme modulator RGS8 - - - 820
reviewed BXGT010746 Regulator of G-protein signaling 7 reviewed RGS7 - - - 600
reviewed BXGT010744 Regulator of G-protein signaling 19 reviewed Enzyme modulator RGS19 - - - 5730
reviewed BXGT004174 Regulator of G-protein signaling 16 reviewed Enzyme modulator RGS16 - - - 1670
reviewed BXGT012942 Induced myeloid leukemia cell differentiation protein Mcl-1 reviewed Signaling MCL1 - 1522.665445 - -
reviewed BXGT010745 Regulator of G-protein signaling 4 reviewed Enzyme modulator RGS4 - - - 1030
CHEMBL CHEMBL1391063
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
Q6QLK5 BXGT016498 Envelope glycoprotein gp160 unreviewed - env IC50 '=' 11200 nM
P10828 BXGT007624 Thyroid hormone receptor beta reviewed Nuclear receptor THRB Potency '=' 44668 nM
P14618 BXGT008027 Pyruvate kinase PKM reviewed Kinase PKM Potency '=' 112 nM
P27695 BXGT009199 DNA-(apurinic or apyrimidinic site) lyase reviewed - APEX1 Potency '=' 2 nM
O97447 BXGT005436 Putative fructose-1,6-bisphosphate aldolase unreviewed - ald Potency '=' 3971 nM
Q07820 BXGT012942 Induced myeloid leukemia cell differentiation protein Mcl-1 reviewed Signaling MCL1 IC50 '=' 1522 nM
Q13951 BXGT013407 Core-binding factor subunit beta reviewed - CBFB Potency - 31622 nM
Q01196 BXGT012575 Runt-related transcription factor 1 reviewed Transcription factor RUNX1 Potency - 31622 nM
Q03164 BXGT012700 Histone-lysine N-methyltransferase 2A reviewed - KMT2A Potency '=' 28183 nM
O15648 BXGT004185 ATP-dependent 6-phosphofructokinase reviewed - pfk Potency - 1510 nM
P10636 BXGT007596 Microtubule-associated protein tau reviewed - MAPT Potency '=' 15848 nM
P06746 BXGT006496 DNA polymerase beta reviewed Enzyme POLB Potency '=' 177 nM
P54132 BXGT011032 Bloom syndrome protein reviewed - BLM Potency '=' 100 nM
Q9F4F7 BXGT020344 4'-phosphopantetheinyl transferase ffp reviewed - ffp Potency '=' 44668 nM
P46063 BXGT010501 ATP-dependent DNA helicase Q1 reviewed Enzyme RECQL Potency '=' 112 nM
Q9NUW8 BXGT021219 Tyrosyl-DNA phosphodiesterase 1 reviewed Enzyme TDP1 Potency '=' 31 nM
P27695 BXGT009199 DNA-(apurinic or apyrimidinic site) lyase reviewed - APEX1 Potency - 8 nM
B2RXH2 BXGT002006 Lysine-specific demethylase 4E reviewed - KDM4E Potency '=' 707 nM
P46063 BXGT010501 ATP-dependent DNA helicase Q1 reviewed Enzyme RECQL Potency '=' 446 nM
P08659 BXGT006805 Luciferin 4-monooxygenase reviewed - Potency - 26854 nM
Q13951 BXGT013407 Core-binding factor subunit beta reviewed - CBFB Potency - 31 nM
Q01196 BXGT012575 Runt-related transcription factor 1 reviewed Transcription factor RUNX1 Potency - 31 nM
Q962Y6 BXGT019597 Thioredoxin glutathione reductase unreviewed - TGR Potency '=' 15848 nM
P28482 BXGT009263 Mitogen-activated protein kinase 1 reviewed Kinase MAPK1 Potency '=' 39810 nM
P9WMN3 BXGT012396 Bifunctional protein GlmU reviewed - glmU IC50 '>' 9999000 nM
Q9UIF8 BXGT021718 Bromodomain adjacent to zinc finger domain protein 2B reviewed - BAZ2B Potency - 707 nM
P10253 BXGT007550 Lysosomal alpha-glucosidase reviewed Enzyme GAA Potency '=' 1572 nM
Q9NR56 BXGT021179 Muscleblind-like protein 1 reviewed Nucleic acid binding MBNL1 Potency - 100 nM
P10253 BXGT007550 Lysosomal alpha-glucosidase reviewed Enzyme GAA Potency '=' 39810 nM
Q13951 BXGT013407 Core-binding factor subunit beta reviewed - CBFB Potency - 89 nM
Q01196 BXGT012575 Runt-related transcription factor 1 reviewed Transcription factor RUNX1 Potency - 89 nM
O75604 BXGT005139 Ubiquitin carboxyl-terminal hydrolase 2 reviewed Enzyme USP2 Potency '=' 891 nM
P04608 BXGT006236 Protein Tat reviewed - tat IC50 - 556 nM
Foods  containing  the  compound
Foods
BXGF Id Food Name Scientific Name Food Group
BXGF Id Food Name Scientific Name Food Group
BXGF03428 Terminalia bellirica Terminalia bellirica Medicinal Plant
BXGF04283 Terminalia chebula Terminalia chebula Medicinal Plant
BXGF04659 Phyllanthus emblica Phyllanthus emblica 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