Showing entry for Bruguierin A


　 　 　 　 　 　 　 　 　 　 　 　 　 　 　
General Compound Information
BXGC IdBXGC0014999
Compound NameBruguierin A
Structure
FormulaC48H86O4
InchiKeyBCRQTNOYBAWCDF-XRYSTRTLSA-N
SMILESCCCCCCCCCCCCCCCCCC(=O)O[C@H]1C[C@@H](O)[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@@H]2[C@](CCC=C(C)C)(O)C)C)C
InchiInChI=1S/C48H86O4/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-27-43(50)52-42-35-41(49)48(9)39(44(42,4)5)31-34-46(7)40(48)29-28-37-38(30-33-45(37,46)6)47(8,51)32-25-26-36(2)3/h26,37-42,49,51H,10-25,27-35H2,1-9H3/t37-,38+,39+,40+,41-,42+,45-,46-,47+,48+
IUPAC[(1R,3S,5S,8R,9S,10R,13R,14R,17S)-1-hydroxy-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] octadecanoate
Molecular Weight726.65
Pubchem Id11513260
Chembl IdCHEMBL504631
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 50259771
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 BXGT009816 Prostaglandin G/H synthase 2 reviewed Enzyme PTGS2 - 370 - -
CHEMBL CHEMBL504631
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
P35354 BXGT009816 Prostaglandin G/H synthase 2 reviewed Enzyme PTGS2 IC50 '=' 370 nM
P23219 BXGT008837 Prostaglandin G/H synthase 1 reviewed Enzyme PTGS1 Activity - - -
Foods  containing  the  compound
Foods
BXGF Id Food Name Scientific Name Food Group
BXGF Id Food Name Scientific Name Food Group
BXGF01131 Podocarpus amarus Podocarpus amarus Others
BXGF01225 Teucrium orientale Teucrium orientale Medicinal Plant
BXGF01704 Paranephelius uniflorus Paranephelius uniflorus Others
BXGF01745 Petalostemon purpureum Petalostemon purpureum Medicinal Plant
BXGF01945 Artemisia taurica Artemisia taurica Medicinal Plant
BXGF02066 Veltheimia viridifolia Veltheimia viridifolia Others
BXGF02110 Hypoxis nyasica Hypoxis nyasica Others
BXGF02265 Xylopia aethiopica Xylopia aethiopica Medicinal Plant
BXGF02266 Mirabilis jalapa Mirabilis jalapa Medicinal Plant
BXGF02286 Cinnamosma madagascariensis Cinnamosma madagascariensis Others
BXGF02313 Fumaria kraliki Fumaria kraliki Others
BXGF02353 Ajuga bracteosa Ajuga bracteosa Medicinal Plant
BXGF02402 Aegiceras corniculatum Aegiceras corniculatum Medicinal Plant
BXGF02420 Helichrysum nudifolium Helichrysum nudifolium Medicinal Plant
BXGF02447 Macaranga sinensis Macaranga sinensis Others
BXGF02507 Arbutus menziesii Arbutus menziesii Medicinal Plant
BXGF02590 Allium monspessulanum Allium monspessulanum Others
BXGF02603 Sonneratia alba Sonneratia alba Human Edible Plant
BXGF02618 Justicia trinervia Justicia trinervia Others
BXGF03264 Rhododendron aureum Rhododendron aureum Medicinal Plant
BXGF03294 Tephroseris integrifolia Tephroseris integrifolia Medicinal Plant
BXGF04048 Buchenavia tetraphylla Buchenavia tetraphylla Others
BXGF04312 Sophora viciifolia Sophora viciifolia Medicinal Plant
BXGF04621 Ulva prolifera Ulva prolifera Others
BXGF05259 Echiochilon pauciflorum Echiochilon pauciflorum Others
BXGF05287 Bruguiera gymnorhiza Bruguiera gymnorhiza Medicinal Plant
BXGF05949 Otostegia fruticosa Otostegia fruticosa Medicinal Plant
BXGF06015 Isoberlinia angolensis Isoberlinia angolensis Human Edible 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