acompound

Showing entry for negundoside

General Compound Information
BXGC Id	BXGC0038663
Compound Name	negundoside
Structure
Formula	C23H28O12
InchiKey	RFCSGMIUBXUYSE-KLZCBZFCSA-N
SMILES	OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@H]3[C@H]2[C@@](C)(O)CC3)C(=O)O)[C@@H]([C@H]([C@@H]1O)O)OC(=O)c1ccc(cc1)O
Inchi	InChI=1S/C23H28O12/c1-23(31)7-6-12-13(19(28)29)9-32-21(15(12)23)35-22-18(17(27)16(26)14(8-24)33-22)34-20(30)10-2-4-11(25)5-3-10/h2-5,9,12,14-18,21-22,24-27,31H,6-8H2,1H3,(H,28,29)/t12-,14-,15-,16-,17+,18-,21+,22+,23+/m1/s1
IUPAC	(1S,4aS,7S,7aS)-1-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-(4-hydroxybenzoyl)oxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-hydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylic acid
Molecular Weight	496.16
Pubchem Id	9935561
Chembl Id	CHEMBL519878

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

CHEMBL519878

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
P09917	BXGT006941	Arachidonate 5-lipoxygenase	reviewed	Enzyme	ALOX5	Activity	-	-	-

Foods containing the compound

Foods

BXGF Id	Food Name	Scientific Name	Food Group
BXGF Id	Food Name	Scientific Name	Food Group
BXGF01338	Amsinckia menziesii	Amsinckia menziesii	Others
BXGF01798	Melaleuca uncinata	Melaleuca uncinata	Others
BXGF01833	Hakea saligna	Hakea saligna	Others
BXGF01868	Vitex negundo	Vitex negundo	Medicinal Plant
BXGF02047	Vitex rotundifolia	Vitex rotundifolia	Medicinal Plant
BXGF02553	Avrainvillea nigricans	Avrainvillea nigricans	Others
BXGF02639	Rhododendron ferrugineum	Rhododendron ferrugineum	Human Edible Plant
BXGF02713	Drypetes roxburghii	Drypetes roxburghii	Medicinal Plant
BXGF02825	Buddleja variabilis	Buddleja variabilis	Others
BXGF02937	Senecio scandens	Senecio scandens	Medicinal Plant
BXGF03001	Vallaris solanacea	Vallaris solanacea	Medicinal Plant
BXGF03065	Mentha pulegiformis	Mentha pulegiformis	Others
BXGF03096	Salvia nubicola	Salvia nubicola	Human Edible Plant
BXGF03125	Grindelia nana	Grindelia nana	Others
BXGF03170	Haloxylon salicornicum	Haloxylon salicornicum	Medicinal Plant
BXGF03229	Leucanthemum maximum	Leucanthemum maximum	Others
BXGF03249	Vitex trifolia	Vitex trifolia	Medicinal Plant
BXGF03281	Calea megacephala	Calea megacephala	Others
BXGF03323	Abies nobilis	Abies nobilis	Others
BXGF03345	Persea indica	Persea indica	Medicinal Plant
BXGF03369	Corydalis cornuta	Corydalis cornuta	Others
BXGF03401	Disepalum plagioneurum	Disepalum plagioneurum	Others
BXGF03418	Piper aequale	Piper aequale	Medicinal Plant
BXGF03430	Alkanna hirsutissima	Alkanna hirsutissima	Others
BXGF03448	Pinus picea	Pinus picea	Others
BXGF03466	Picris radicata	Picris radicata	Others
BXGF03525	Acrocomia sclerocarpa	Acrocomia sclerocarpa	Others
BXGF03540	Eremophila serrulata	Eremophila serrulata	Others
BXGF03550	Rodgersia podophylla	Rodgersia podophylla	Medicinal Plant
BXGF03566	Delphinium campylocentrum	Delphinium campylocentrum	Others
BXGF03574	Cordyline indivisa	Cordyline indivisa	Medicinal Plant
BXGF03588	Primula hirsuta	Primula hirsuta	Others
BXGF03604	Jasminum grandiflorum	Jasminum grandiflorum	Medicinal Plant
BXGF03611	Viscum coloratum	Viscum coloratum	Medicinal Plant
BXGF05563	Phegopteris bukoensis	Phegopteris bukoensis	Others
BXGF05921	Scapania nemorea	Scapania nemorea	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}