acompound

General Compound Information
BXGC Id	BXGC0007835
Compound Name	(-)-3-Isothujone
Structure
Formula	C10H16O
InchiKey	USMNOWBWPHYOEA-MRTMQBJTSA-N
SMILES	CC(C)[C@@]12C[C@@H]1[C@@H](C)C(=O)C2
Inchi	InChI=1S/C10H16O/c1-6(2)10-4-8(10)7(3)9(11)5-10/h6-8H,4-5H2,1-3H3/t7-,8-,10+/m1/s1
IUPAC	(1S,4R,5R)-4-methyl-1-(propan-2-yl)bicyclo[3.1.0]hexan-3-one
Molecular Weight	152.23
Pubchem Id	261491
Chembl Id	CHEMBL1444078

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

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
P83916	BXGT012025	Chromobox protein homolog 1	reviewed	Epigenetic regulator	CBX1	Potency	-	63095	nM
O95398	BXGT005378	Rap guanine nucleotide exchange factor 3	reviewed	Enzyme modulator	RAPGEF3	Potency	-	100000	nM
P16473	BXGT008234	Thyrotropin receptor	reviewed	G-protein coupled receptor	TSHR	Potency	'='	39810	nM
P27695	BXGT009199	DNA-(apurinic or apyrimidinic site) lyase	reviewed	-	APEX1	Potency	-	9466	nM

Foods containing the compound

Foods

BXGF Id	Food Name	Scientific Name	Food Group
BXGF Id	Food Name	Scientific Name	Food Group
BXGF00019	Tarragon	Artemisia dracunculus	Herbs and Spices
BXGF00020	Mugwort	Artemisia vulgaris	Herbs and Spices
BXGF00043	Caraway	Carum carvi	Herbs and Spices
BXGF00089	Hyssop	Hyssopus officinalis	Herbs and Spices
BXGF00107	German camomile	Matricaria recutita	Herbs and Spices
BXGF00111	Cornmint	Mentha arvensis	Herbs and Spices
BXGF00113	Peppermint	Mentha X piperita	Herbs and Spices
BXGF00119	Sweet basil	Ocimum basilicum	Herbs and Spices
BXGF00124	Common oregano	Origanum vulgare	Herbs and Spices
BXGF00159	Rosemary	Rosmarinus officinalis	Herbs and Spices
BXGF00165	Common sage	Salvia officinalis	Herbs and Spices
BXGF00167	Summer savory	Satureja hortensis	Herbs and Spices
BXGF00168	Winter savory	Satureja montana	Herbs and Spices
BXGF00393	Pepper (C. frutescens)	Capsicum annuum var. annuum	Vegetables
BXGF00806	Alcoholic beverages		Beverages
BXGF00818	Herbs and Spices		Herbs and Spices
BXGF00946	Artemisia montana	Artemisia montana	Medicinal Plant
BXGF01716	Mentha canadensis	Mentha canadensis	Medicinal Plant
BXGF03078	Chrysanthemum x morifolium	Chrysanthemum x morifolium	Medicinal Plant
BXGF03432	Chrysanthemum indicum	Chrysanthemum indicum	Medicinal Plant
BXGF03953	Artemisia princeps	Artemisia princeps	Medicinal Plant
BXGF04611	Artemisia argyi	Artemisia argyi	Medicinal 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}