Showing entry for Legumelin


　 　 　 　 　 　 　 　 　 　 　 　 　 　 　
General Compound Information
BXGC IdBXGC0003396
Compound NameLegumelin
Structure
FormulaC23H22O6
InchiKeyORDAZKGHSNRHTD-UXHICEINSA-N
SMILES[H][C@@]12COC3=CC(OC)=C(OC)C=C3[C@]1([H])C(=O)C1=C(O2)C2=C(OC(C)(C)C=C2)C=C1
InchiInChI=1S/C23H22O6/c1-23(2)8-7-12-15(29-23)6-5-13-21(24)20-14-9-17(25-3)18(26-4)10-16(14)27-11-19(20)28-22(12)13/h5-10,19-20H,11H2,1-4H3/t19-,20+/m1/s1
IUPAC(1S,14S)-17,18-dimethoxy-7,7-dimethyl-2,8,21-trioxapentacyclo[12.8.0.03,12.0?,?.01?,2?]docosa-3(12),4(9),5,10,15,17,19-heptaen-13-one
Molecular Weight394.42
Pubchem Id107935
Chembl IdCHEMBL393417
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 n.a
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
CHEMBL CHEMBL393417
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
P08238 BXGT006753 Heat shock protein HSP 90-beta reviewed Chaperone HSP90AB1 Inhibition '=' 64 %
P07900 BXGT006696 Heat shock protein HSP 90-alpha reviewed Chaperone HSP90AA1 Inhibition '=' 64 %
P10635 BXGT007595 Cytochrome P450 2D6 reviewed - CYP2D6 AC50 '=' 63 nM
P10635 BXGT007595 Cytochrome P450 2D6 reviewed - CYP2D6 Potency '=' 63 nM
P11712 BXGT007738 Cytochrome P450 2C9 reviewed - CYP2C9 AC50 - - -
P04637 BXGT006243 Cellular tumor antigen p53 reviewed Transcription factor TP53 Potency '=' 6309 nM
P05177 BXGT006336 Cytochrome P450 1A2 reviewed Enzyme CYP1A2 AC50 '=' 15848 nM
Q9Y6L6 BXGT022334 Solute carrier organic anion transporter family member 1B1 reviewed Transporter SLCO1B1 Inhibition '=' 99 %
P10636 BXGT007596 Microtubule-associated protein tau reviewed - MAPT Potency '=' 39810 nM
P08684 BXGT006812 Cytochrome P450 3A4 reviewed Enzyme CYP3A4 Potency '=' 15848 nM
P51450 BXGT010847 Nuclear receptor ROR-gamma reviewed - Rorc Potency '=' 1122018 nM
P33261 BXGT009707 Cytochrome P450 2C19 reviewed - CYP2C19 Potency '=' 5011 nM
P10636 BXGT007596 Microtubule-associated protein tau reviewed - MAPT Potency '=' 25118 nM
P33261 BXGT009707 Cytochrome P450 2C19 reviewed - CYP2C19 AC50 '=' 5011 nM
Q9HC16 BXGT020525 DNA dC->dU-editing enzyme APOBEC-3G reviewed Enzyme APOBEC3G Potency - 33498 nM
Q9NUW8 BXGT021219 Tyrosyl-DNA phosphodiesterase 1 reviewed Enzyme TDP1 Potency - 105 nM
P16473 BXGT008234 Thyrotropin receptor reviewed G-protein coupled receptor TSHR Potency '=' 19952 nM
P51450 BXGT010847 Nuclear receptor ROR-gamma reviewed - Rorc Potency '=' 562 nM
Q16665 BXGT013653 Hypoxia-inducible factor 1-alpha reviewed Transcription factor HIF1A Inhibition '=' 64 %
P81908 BXGT011959 Cholinesterase reviewed - BCHE Inhibition '=' 2 %
O94782 BXGT005332 Ubiquitin carboxyl-terminal hydrolase 1 reviewed Enzyme USP1 Potency - 35481 nM
Q9F4F7 BXGT020344 4'-phosphopantetheinyl transferase ffp reviewed - ffp Potency '=' 70794 nM
P25779 BXGT009067 Cruzipain reviewed - Potency '=' 39810 nM
P15917 BXGT008169 Lethal factor reviewed - lef Potency '=' 19952 nM
P27695 BXGT009199 DNA-(apurinic or apyrimidinic site) lyase reviewed - APEX1 Potency - 3548 nM
O42275 BXGT004559 Acetylcholinesterase reviewed - ache Inhibition '=' -8 %
Q9NUW8 BXGT021219 Tyrosyl-DNA phosphodiesterase 1 reviewed Enzyme TDP1 Potency - 149 nM
P31750 BXGT009575 RAC-alpha serine/threonine-protein kinase reviewed - Akt1 Inhibition - - -
P08238 BXGT006753 Heat shock protein HSP 90-beta reviewed Chaperone HSP90AB1 Inhibition '=' 94 %
P07900 BXGT006696 Heat shock protein HSP 90-alpha reviewed Chaperone HSP90AA1 Inhibition '=' 94 %
P08684 BXGT006812 Cytochrome P450 3A4 reviewed Enzyme CYP3A4 AC50 '=' 15848 nM
Q16665 BXGT013653 Hypoxia-inducible factor 1-alpha reviewed Transcription factor HIF1A Inhibition '=' 94 %
Q9NPD5 BXGT021151 Solute carrier organic anion transporter family member 1B3 reviewed Transporter SLCO1B3 Inhibition '=' 75 %
Foods  containing  the  compound
Foods
BXGF Id Food Name Scientific Name Food Group
BXGF Id Food Name Scientific Name Food Group
BXGF00085 Soy bean Glycine max Soy
BXGF00867 Crotalaria paniculata Crotalaria paniculata Medicinal Plant
BXGF01471 Cordia americana Cordia americana Others
BXGF02368 Amorpha fruticosa Amorpha fruticosa Medicinal Plant
BXGF04150 Erycibe expansa Erycibe expansa Medicinal Plant
BXGF04298 Pedicularis semitorta Pedicularis semitorta Others
BXGF05032 derris malaccensis plain derris malaccensis plain Others
BXGF05172 Scopolia japonica Scopolia japonica Medicinal Plant
BXGF05289 Allium macrostemon Allium macrostemon Medicinal Plant
BXGF05450 Achillea cretica Achillea cretica Others
BXGF05528 Glycosmis montana Glycosmis montana Medicinal Plant
BXGF05594 Eupatorium riparium Eupatorium riparium Medicinal Plant
BXGF05658 Spiraea japonica Spiraea japonica Medicinal Plant
BXGF05995 Geijera parviflora Geijera parviflora 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