acompound

Showing entry for Nootkatone

General Compound Information
BXGC Id	BXGC0016159
Compound Name	Nootkatone
Structure
Formula	C15H22O
InchiKey	WTOYNNBCKUYIKC-JMSVASOKSA-N
SMILES	O=C1C[C@@H](C)[C@]2(C(=C1)CC[C@H](C2)C(=C)C)C
Inchi	InChI=1S/C15H22O/c1-10(2)12-5-6-13-8-14(16)7-11(3)15(13,4)9-12/h8,11-12H,1,5-7,9H2,2-4H3/t11-,12-,15+/m1/s1
IUPAC	(4R,4aS,6R)-4,4a-dimethyl-6-prop-1-en-2-yl-3,4,5,6,7,8-hexahydronaphthalen-2-one
Molecular Weight	218.17
Pubchem Id	1268142
Chembl Id	CHEMBL446299

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

CHEMBL446299

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
Q9Y6L6	BXGT022334	Solute carrier organic anion transporter family member 1B1	reviewed	Transporter	SLCO1B1	Inhibition	'='	25	%
O94956	BXGT005343	Solute carrier organic anion transporter family member 2B1	reviewed	Transporter	SLCO2B1	Inhibition	'='	-72	%
P33261	BXGT009707	Cytochrome P450 2C19	reviewed	-	CYP2C19	Activity	-	-	-
Q9NPD5	BXGT021151	Solute carrier organic anion transporter family member 1B3	reviewed	Transporter	SLCO1B3	Inhibition	'='	-3	%

Foods containing the compound

Foods

BXGF Id	Food Name	Scientific Name	Food Group
BXGF Id	Food Name	Scientific Name	Food Group
BXGF00055	Pummelo	Citrus maxima	Fruits
BXGF00114	Medlar	Mespilus germanica	Fruits
BXGF00196	Common verbena	Verbena officinalis	Herbs and Spices
BXGF01098	Gynochthodes parvifolia	Gynochthodes parvifolia	Medicinal Plant
BXGF01528	Corydalis conspersa	Corydalis conspersa	Others
BXGF02001	Sideritis grandiflora	Sideritis grandiflora	Others
BXGF02089	Ligustrum ovalifolium	Ligustrum ovalifolium	Others
BXGF02106	Citrus medica	Citrus medica	Medicinal Plant
BXGF02111	Mikania luetzelburgii	Mikania luetzelburgii	Others
BXGF02328	Dalbergia nitidula	Dalbergia nitidula	Medicinal Plant
BXGF02542	Inula helenium	Inula helenium	Medicinal Plant
BXGF02775	Aconitum contortum	Aconitum contortum	Others
BXGF02938	Uvaria lucida	Uvaria lucida	Human Edible Plant
BXGF03075	Tamarix nilotica	Tamarix nilotica	Others
BXGF03216	Neolitsea villosa	Neolitsea villosa	Others
BXGF03454	Saussurea salicifolia	Saussurea salicifolia	Others
BXGF03527	Alpinia oxyphylla	Alpinia oxyphylla	Medicinal Plant
BXGF03545	Cyperus rotundus	Cyperus rotundus	Medicinal Plant
BXGF03600	Callistemon coccineus	Callistemon coccineus	Others
BXGF03622	Justicia betonica	Justicia betonica	Medicinal Plant
BXGF03636	Hypericum reptans	Hypericum reptans	Others
BXGF03655	Uncaria africana	Uncaria africana	Medicinal Plant
BXGF03670	Strychnos amazonica	Strychnos amazonica	Medicinal Plant
BXGF03687	Alpinia zerumbet	Alpinia zerumbet	Medicinal Plant
BXGF03701	Escontria chiotilla	Escontria chiotilla	Human Edible Plant
BXGF03719	Rubus laciniatus	Rubus laciniatus	Medicinal Plant
BXGF03755	Eucryphia cordifolia	Eucryphia cordifolia	Others
BXGF03770	Buxus hildebrandtii	Buxus hildebrandtii	Others
BXGF03778	Drypetes tessmanniana	Drypetes tessmanniana	Others
BXGF03790	Pteryxia terebinthina	Pteryxia terebinthina	Others
BXGF03805	Gratiola officinalis	Gratiola officinalis	Medicinal Plant
BXGF03818	Rhizophora tagal	Rhizophora tagal	Others
BXGF03825	Salvia lavandulifolia	Salvia lavandulifolia	Medicinal Plant
BXGF03833	Cussonia bancoensis	Cussonia bancoensis	Others
BXGF03835	Echinacea simulata	Echinacea simulata	Others
BXGF03850	Cotinus coggygria	Cotinus coggygria	Medicinal Plant
BXGF03854	Grindelia discoidea	Grindelia discoidea	Others
BXGF03869	Eremurus chinensis	Eremurus chinensis	Others
BXGF03900	Pachygone dasycarpa	Pachygone dasycarpa	Others
BXGF03905	Croton geayi	Croton geayi	Others
BXGF03918	Callicarpa acuminata	Callicarpa acuminata	Human Edible Plant
BXGF03923	Ageratum mexicanum	Ageratum mexicanum	Others
BXGF03936	Petunia nyctaginiflora	Petunia nyctaginiflora	Medicinal Plant
BXGF03956	Arnica parryi	Arnica parryi	Others
BXGF03983	Kalanchoe spathulata	Kalanchoe spathulata	Medicinal Plant
BXGF04372	Kniphofia foliosa	Kniphofia foliosa	Human Edible Plant
BXGF04604	Viguiera pinnatilobata	Viguiera pinnatilobata	Others
BXGF04897	Alstonia spectabilis	Alstonia spectabilis	Medicinal Plant
BXGF05029	Pittosporum brevicalyx	Pittosporum brevicalyx	Others
BXGF05173	Dendrobium nobile	Dendrobium nobile	Medicinal Plant
BXGF05300	Ungernia victoris	Ungernia victoris	Others
BXGF05599	Solanum euacanthum	Solanum euacanthum	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}