Showing entry for Chebulagic Acid


　 　 　 　 　 　 　 　 　 　 　 　 　 　 　
General Compound Information
BXGC IdBXGC0015010
Compound NameChebulagic Acid
Structure
FormulaC41H30O27
InchiKeyHGJXAVROWQLCTP-YABCKIEDSA-N
SMILESOC(=O)C[C@@H]1C(=O)O[C@@H]2[C@H]3COC(=O)c4cc(O)c(c(c4c4c(C(=O)O[C@@H]2[C@@H](OC(=O)c2c5[C@H]1[C@H](O)C(=O)Oc5c(c(c2)O)O)[C@@H](O3)OC(=O)c1cc(O)c(c(c1)O)O)cc(O)c(c4O)O)O)O
InchiInChI=1S/C41H30O27/c42-13-1-8(2-14(43)24(13)49)35(56)68-41-34-33-31(64-39(60)12(6-19(47)48)22-23-11(38(59)67-34)5-17(46)27(52)32(23)65-40(61)30(22)55)18(63-41)7-62-36(57)9-3-15(44)25(50)28(53)20(9)21-10(37(58)66-33)4-16(45)26(51)29(21)54/h1-5,12,18,22,30-
IUPAC
Molecular Weight954.1
Pubchem Id442674
Chembl IdCHEMBL525240
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 50366290
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 BXGT010917 Squalene monooxygenase reviewed Sqle - 3200 - -
CHEMBL CHEMBL525240
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
Q04759 BXGT012781 Protein kinase C theta type reviewed Kinase PRKCQ IC50 '=' 30000 nM
Q15139 BXGT013546 Serine/threonine-protein kinase D1 reviewed Kinase PRKD1 IC50 '=' 30000 nM
P24723 BXGT008989 Protein kinase C eta type reviewed Kinase PRKCH IC50 '=' 30000 nM
Q02156 BXGT012639 Protein kinase C epsilon type reviewed Kinase PRKCE IC50 '=' 30000 nM
Q05513 BXGT012820 Protein kinase C zeta type reviewed Kinase PRKCZ IC50 '=' 30000 nM
P05771 BXGT006384 Protein kinase C beta type reviewed Kinase PRKCB IC50 '=' 30000 nM
Q05655 BXGT012832 Protein kinase C delta type reviewed Kinase PRKCD IC50 '=' 30000 nM
P05129 BXGT006322 Protein kinase C gamma type reviewed Kinase PRKCG IC50 '=' 30000 nM
P17252 BXGT008294 Protein kinase C alpha type reviewed Kinase PRKCA IC50 '=' 30000 nM
P41743 BXGT010270 Protein kinase C iota type reviewed Kinase PRKCI IC50 '=' 30000 nM
O94806 BXGT005335 Serine/threonine-protein kinase D3 reviewed Kinase PRKD3 IC50 '=' 30000 nM
Q04759 BXGT012781 Protein kinase C theta type reviewed Kinase PRKCQ Phorbol displacement - - -
Q15139 BXGT013546 Serine/threonine-protein kinase D1 reviewed Kinase PRKD1 Phorbol displacement - - -
P24723 BXGT008989 Protein kinase C eta type reviewed Kinase PRKCH Phorbol displacement - - -
Q02156 BXGT012639 Protein kinase C epsilon type reviewed Kinase PRKCE Phorbol displacement - - -
P05771 BXGT006384 Protein kinase C beta type reviewed Kinase PRKCB Phorbol displacement - - -
Q05655 BXGT012832 Protein kinase C delta type reviewed Kinase PRKCD Phorbol displacement - - -
P05129 BXGT006322 Protein kinase C gamma type reviewed Kinase PRKCG Phorbol displacement - - -
P17252 BXGT008294 Protein kinase C alpha type reviewed Kinase PRKCA Phorbol displacement - - -
O94806 BXGT005335 Serine/threonine-protein kinase D3 reviewed Kinase PRKD3 Phorbol displacement - - -
P11387 BXGT007696 DNA topoisomerase 1 reviewed Enzyme TOP1 IC50 '=' 50 nM
P52020 BXGT010917 Squalene monooxygenase reviewed - Sqle IC50 '=' 3200 nM
P11387 BXGT007696 DNA topoisomerase 1 reviewed Enzyme TOP1 IC50 '=' 100 nM
Foods  containing  the  compound
Foods
BXGF Id Food Name Scientific Name Food Group
BXGF Id Food Name Scientific Name Food Group
BXGF01499 Trilisa odoratissima Trilisa odoratissima Medicinal Plant
BXGF03428 Terminalia bellirica Terminalia bellirica Medicinal Plant
BXGF03497 Excoecaria agallocha Excoecaria agallocha Medicinal Plant
BXGF04125 Leonurus sibiricus Leonurus sibiricus Medicinal Plant
BXGF04283 Terminalia chebula Terminalia chebula Medicinal Plant
BXGF04359 Cunonia macrophylla Cunonia macrophylla Medicinal Plant
BXGF04659 Phyllanthus emblica Phyllanthus emblica Medicinal Plant
BXGF04743 Plectranthus fruticosus Plectranthus fruticosus Medicinal Plant
BXGF04748 Holocarpha obconica Holocarpha obconica Others
BXGF04791 Zanthoxylum americanum Zanthoxylum americanum Medicinal Plant
BXGF04824 Carya tonkinensis Carya tonkinensis Human Edible Plant
BXGF04875 Bupleurum chinense Bupleurum chinense Medicinal Plant
BXGF04887 Plantago indica Plantago indica Others
BXGF04903 Argusia argentea Argusia argentea Human Edible Plant
BXGF05520 Euphorbia humifusa Euphorbia humifusa 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