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General Compound Information
BXGC IdBXGC0022863
Compound Namen.a
Structure
FormulaC22H28O8
InchiKeyNPUVRWFJDAPMIA-BDPKFFACSA-N
SMILESC/C=C(/C(=O)O[C@H]1C[C@@H](C)[C@]2(O)CC[C@](/C=C/3\C1=C(COC(=O)C)C(=O)O3)(O2)C)\C
InchiInChI=1S/C22H28O8/c1-6-12(2)19(24)28-16-9-13(3)22(26)8-7-21(5,30-22)10-17-18(16)15(20(25)29-17)11-27-14(4)23/h6,10,13,16,26H,7-9,11H2,1-5H3/b12-6+,17-10+/t13-,16+,21-,22+/m1/s1
IUPAC
Molecular Weight420.18
Pubchem Id10002209
Chembl IdCHEMBL2062865
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 50127003
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 BXGT010202 Signal transducer and activator of transcription 3 reviewed Nucleic acid binding STAT3 - 2200 - -
reviewed BXGT010202 Signal transducer and activator of transcription 3 reviewed Nucleic acid binding STAT3 - 2300 - -
CHEMBL CHEMBL2062865
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
Q92598 BXGT019356 Heat shock protein 105 kDa reviewed - HSPH1 FC '=' 0 -
P40763 BXGT010202 Signal transducer and activator of transcription 3 reviewed Nucleic acid binding STAT3 Inhibition - - -
Q92616 BXGT019358 eIF-2-alpha kinase activator GCN1 reviewed Enzyme modulator GCN1 Inhibition - - -
P40763 BXGT010202 Signal transducer and activator of transcription 3 reviewed Nucleic acid binding STAT3 IC50 '=' 2200 nM
P42225 BXGT010287 Signal transducer and activator of transcription 1 reviewed - Stat1 Activity '=' 68 %
P42225 BXGT010287 Signal transducer and activator of transcription 1 reviewed - Stat1 Activity '=' 67 %
P42227 BXGT010289 Signal transducer and activator of transcription 3 reviewed - Stat3 Activity '=' 67 %
Q63844 BXGT016080 Mitogen-activated protein kinase 3 reviewed - Mapk3 Inhibition - - -
P63085 BXGT011493 Mitogen-activated protein kinase 1 reviewed - Mapk1 Inhibition - - -
P46821 BXGT010542 Microtubule-associated protein 1B reviewed Cellular structure MAP1B Inhibition - - -
Q92598 BXGT019356 Heat shock protein 105 kDa reviewed - HSPH1 Inhibition - - -
P42227 BXGT010289 Signal transducer and activator of transcription 3 reviewed - Stat3 Activity '=' 49 %
P40763 BXGT010202 Signal transducer and activator of transcription 3 reviewed Nucleic acid binding STAT3 IC50 '=' 2300 nM
P46821 BXGT010542 Microtubule-associated protein 1B reviewed Cellular structure MAP1B FC '=' 0 -
P28482 BXGT009263 Mitogen-activated protein kinase 1 reviewed Kinase MAPK1 Activity - - -
P27361 BXGT009176 Mitogen-activated protein kinase 3 reviewed Kinase MAPK3 Activity - - -
P42227 BXGT010289 Signal transducer and activator of transcription 3 reviewed - Stat3 Inhibition - - -
P31749 BXGT009574 RAC-alpha serine/threonine-protein kinase reviewed Kinase AKT1 Activity - - -
O60674 BXGT004892 Tyrosine-protein kinase JAK2 reviewed Kinase JAK2 Activity - - -
P42225 BXGT010287 Signal transducer and activator of transcription 1 reviewed - Stat1 Inhibition - - -
P40763 BXGT010202 Signal transducer and activator of transcription 3 reviewed Nucleic acid binding STAT3 Activity - - -
Foods  containing  the  compound
Foods
BXGF Id Food Name Scientific Name Food Group
BXGF Id Food Name Scientific Name Food Group
BXGF05059 vernonia cinerea vernonia cinerea Others
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