acompound

Showing entry for Bruguierin B

General Compound Information
BXGC Id	BXGC0037393
Compound Name	Bruguierin B
Structure
Formula	C48H86O4
InchiKey	BKABTFBEUWNOKF-MVGNDMLNSA-N
SMILES	CCCCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2[C@H](O)C[C@H]2[C@@]1(C)CC[C@@H]2[C@](CCC=C(C)C)(O)C)C)C
Inchi	InChI=1S/C48H86O4/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-27-42(50)52-41-30-32-45(6)40(44(41,4)5)29-34-47(8)43(45)39(49)35-38-37(28-33-46(38,47)7)48(9,51)31-25-26-36(2)3/h26,37-41,43,49,51H,10-25,27-35H2,1-9H3/t37-,38+,39+,40-,41-,43+,45-,46+,47+,
IUPAC	[(3S,5R,8R,9R,10S,11R,13R,14R,17S)-11-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 Weight	726.65
Pubchem Id	11657758
Chembl Id	CHEMBL447269

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

CHEMBL447269

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
P23219	BXGT008837	Prostaglandin G/H synthase 1	reviewed	Enzyme	PTGS1	Activity	-	-	-
P35354	BXGT009816	Prostaglandin G/H synthase 2	reviewed	Enzyme	PTGS2	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}