Showing entry for Angustibalin


　 　 　 　 　 　 　 　 　 　 　 　 　 　 　
General Compound Information
BXGC IdBXGC0019348
Compound NameAngustibalin
Structure
FormulaC17H20O5
InchiKeyDCNRYQODUSSOKC-HKHYKUHTSA-N
SMILESCC(=O)O[C@H]1[C@H]2[C@H](OC(=O)C2=C)C[C@H]([C@H]2[C@@]1(C)C(=O)C=C2)C
InchiInChI=1S/C17H20O5/c1-8-7-12-14(9(2)16(20)22-12)15(21-10(3)18)17(4)11(8)5-6-13(17)19/h5-6,8,11-12,14-15H,2,7H2,1,3-4H3/t8-,11+,12-,14-,15+,17+/m1/s1
IUPAC[(3aR,5R,5aR,8aR,9S,9aR)-5,8a-dimethyl-1-methylidene-2,8-dioxo-3a,4,5,5a,9,9a-hexahydroazuleno[6,5-b]furan-9-yl] acetate
Molecular Weight304.13
Pubchem Id442142
Chembl IdCHEMBL486196
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 43482
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 BXGT012559 E3 ubiquitin-protein ligase Mdm2 reviewed Nucleic acid binding MDM2 - - - 7680
reviewed BXGT022247 G-protein coupled receptor 55 reviewed G-protein coupled receptor GPR55 - 4494.351 - -
reviewed BXGT004598 Bcl-2-like protein 11 reviewed BCL2L11 - - - >350000
reviewed BXGT009829 Apelin receptor reviewed G-protein coupled receptor APLNR - 26500 - -
reviewed BXGT009858 DNA damage-inducible transcript 3 protein reviewed Ddit3 - 2360 - -
reviewed BXGT009441 Type-1 angiotensin II receptor reviewed G-protein coupled receptor AGTR1 - 21974 - -
reviewed BXGT008348 X-box-binding protein 1 reviewed XBP1 - 2150 - -
reviewed BXGT005729 Transcriptional activator Myb reviewed MYB - 706 - -
reviewed BXGT005729 Transcriptional activator Myb reviewed MYB - 710 - -
CHEMBL CHEMBL486196
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
Q8VNN2 BXGT018937 Beta-galactosidase reviewed - lacZ EC50 '>' 40000 nM
P11473 BXGT007709 Vitamin D3 receptor reviewed Nuclear receptor VDR Potency - 56234 nM
O75496 BXGT005132 Geminin reviewed - GMNN Potency - 1158 nM
Q00987 BXGT012559 E3 ubiquitin-protein ligase Mdm2 reviewed Nucleic acid binding MDM2 EC50 '=' 7680 nM
Q03431 BXGT012714 Parathyroid hormone/parathyroid hormone-related peptide receptor reviewed G-protein coupled receptor PTH1R Potency - 7079 nM
Q9F4F7 BXGT020344 4'-phosphopantetheinyl transferase ffp reviewed - ffp Potency '=' 44668 nM
Q8BW75 BXGT017924 Amine oxidase [flavin-containing] B reviewed - Maob Activity - - -
P17861 BXGT008348 X-box-binding protein 1 reviewed - XBP1 IC50 '=' 2200 nM
P01103 BXGT005729 Transcriptional activator Myb reviewed - MYB IC50 '=' 706 nM
P42858 BXGT010341 Huntingtin reviewed - HTT Potency '=' 3548 nM
O89049 BXGT005293 Thioredoxin reductase 1, cytoplasmic reviewed - Txnrd1 Potency - 56234 nM
Q96KQ7 BXGT019687 Histone-lysine N-methyltransferase EHMT2 reviewed Epigenetic regulator EHMT2 Potency - 3162 nM
Q9NUW8 BXGT021219 Tyrosyl-DNA phosphodiesterase 1 reviewed Enzyme TDP1 Potency - 819 nM
Q9HC16 BXGT020525 DNA dC->dU-editing enzyme APOBEC-3G reviewed Enzyme APOBEC3G Potency - 1995 nM
P10636 BXGT007596 Microtubule-associated protein tau reviewed - MAPT Potency '=' 3162 nM
O75874 BXGT005157 Isocitrate dehydrogenase [NADP] cytoplasmic reviewed - IDH1 Potency - 6513 nM
P28482 BXGT009263 Mitogen-activated protein kinase 1 reviewed Kinase MAPK1 Potency '=' 31622 nM
Q64133 BXGT016109 Amine oxidase [flavin-containing] A reviewed - Maoa Activity - - -
P84022 BXGT012027 Mothers against decapentaplegic homolog 3 reviewed Transcription factor SMAD3 Potency - 707 nM
Q99700 BXGT019949 Ataxin-2 reviewed Nucleic acid binding ATXN2 Potency - 8912 nM
Q9Y253 BXGT022216 DNA polymerase eta reviewed - POLH Potency - 44668 nM
P51450 BXGT010847 Nuclear receptor ROR-gamma reviewed - Rorc Potency '=' 1258 nM
P43220 BXGT010367 Glucagon-like peptide 1 receptor reviewed G-protein coupled receptor GLP1R Potency - 4466 nM
Q9Y2T6 BXGT022247 G-protein coupled receptor 55 reviewed G-protein coupled receptor GPR55 IC50 '=' 4494 nM
Q16236 BXGT013624 Nuclear factor erythroid 2-related factor 2 reviewed Enzyme NFE2L2 Potency - 4109 nM
Q9UNA4 BXGT021785 DNA polymerase iota reviewed - POLI Potency - 31622 nM
P30556 BXGT009441 Type-1 angiotensin II receptor reviewed G-protein coupled receptor AGTR1 IC50 '=' 21974 nM
P10636 BXGT007596 Microtubule-associated protein tau reviewed - MAPT Potency '=' 3981 nM
O15118 BXGT004127 NPC intracellular cholesterol transporter 1 reviewed Transporter NPC1 Potency '=' 631 nM
Q06710 BXGT012887 Paired box protein Pax-8 reviewed - PAX8 AC50 '=' 742 nM
P51151 BXGT010837 Ras-related protein Rab-9A reviewed - RAB9A Potency '=' 1000 nM
Q9NUW8 BXGT021219 Tyrosyl-DNA phosphodiesterase 1 reviewed Enzyme TDP1 Potency - 651 nM
P35639 BXGT009858 DNA damage-inducible transcript 3 protein reviewed - Ddit3 IC50 '=' 2480 nM
O75496 BXGT005132 Geminin reviewed - GMNN Potency - 819 nM
P01103 BXGT005729 Transcriptional activator Myb reviewed - MYB IC50 '=' 710 nM
Q96QE3 BXGT019718 ATPase family AAA domain-containing protein 5 reviewed - ATAD5 Potency - 5171 nM
Foods  containing  the  compound
Foods
BXGF Id Food Name Scientific Name Food Group
BXGF Id Food Name Scientific Name Food Group
BXGF01310 Arnica montana Arnica montana 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