Carvone, (+/-)-

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

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Internal ID	716cccf9-3cce-4fe3-86b4-242816a0d752
Taxonomy	Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Menthane monoterpenoids
IUPAC Name	2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one
SMILES (Canonical)	CC1=CCC(CC1=O)C(=C)C
SMILES (Isomeric)	CC1=CCC(CC1=O)C(=C)C
InChI	InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)10(11)6-9/h4,9H,1,5-6H2,2-3H3
InChI Key	ULDHMXUKGWMISQ-UHFFFAOYSA-N
Popularity	2,540 references in papers

Physical and Chemical Properties

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Molecular Formula	C₁₀H₁₄O
Molecular Weight	150.22 g/mol
Exact Mass	150.104465066 g/mol
Topological Polar Surface Area (TPSA)	17.10 Å²
XlogP	2.40
Atomic LogP (AlogP)	2.49
H-Bond Acceptor	1
H-Bond Donor	0
Rotatable Bonds	1

Synonyms

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99-49-0

2-methyl-5-(prop-1-en-2-yl)cyclohex-2-enone

Karvon

1-Carvone

p-Mentha-6,8-dien-2-one

dl-Carvone

2-Methyl-5-isopropenyl-2-cyclohexenone

Carvol

Carvone (natural)

Carvone [ISO]

There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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3D Structure

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ADMET Properties (via admetSAR 2)

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Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9975	99.75%
Caco-2	+	0.7047	70.47%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.6420	64.20%
OATP2B1 inhibitior	-	0.8555	85.55%
OATP1B1 inhibitior	+	0.9623	96.23%
OATP1B3 inhibitior	+	0.9425	94.25%
MATE1 inhibitior	-	0.7800	78.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.8334	83.34%
P-glycoprotein inhibitior	-	0.9716	97.16%
P-glycoprotein substrate	-	0.9360	93.60%
CYP3A4 substrate	-	0.6171	61.71%
CYP2C9 substrate	-	0.8078	80.78%
CYP2D6 substrate	-	0.8631	86.31%
CYP3A4 inhibition	-	0.8964	89.64%
CYP2C9 inhibition	-	0.9425	94.25%
CYP2C19 inhibition	-	0.6994	69.94%
CYP2D6 inhibition	-	0.9069	90.69%
CYP1A2 inhibition	-	0.8146	81.46%
CYP2C8 inhibition	-	0.9844	98.44%
CYP inhibitory promiscuity	-	0.8246	82.46%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6327	63.27%
Carcinogenicity (trinary)	Non-required	0.6768	67.68%
Eye corrosion	+	0.5218	52.18%
Eye irritation	+	0.9730	97.30%
Skin irritation	+	0.7358	73.58%
Skin corrosion	-	0.9082	90.82%
Ames mutagenesis	-	1.0000	100.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5429	54.29%
Micronuclear	-	0.8100	81.00%
Hepatotoxicity	+	0.8158	81.58%
skin sensitisation	+	0.9365	93.65%
Respiratory toxicity	-	0.7889	78.89%
Reproductive toxicity	-	0.6111	61.11%
Mitochondrial toxicity	-	0.9500	95.00%
Nephrotoxicity	+	0.7390	73.90%
Acute Oral Toxicity (c)	III	0.8144	81.44%
Estrogen receptor binding	-	0.9773	97.73%
Androgen receptor binding	-	0.8186	81.86%
Thyroid receptor binding	-	0.9202	92.02%
Glucocorticoid receptor binding	-	0.9456	94.56%
Aromatase binding	-	0.7705	77.05%
PPAR gamma	-	0.8925	89.25%
Honey bee toxicity	-	0.9016	90.16%
Biodegradation	+	0.6500	65.00%
Crustacea aquatic toxicity	-	0.6600	66.00%
Fish aquatic toxicity	+	0.9544	95.44%

Targets

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Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	91.66%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.02%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.63%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.44%	96.09%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	84.05%	93.04%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	83.32%	97.21%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.03%	90.71%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	81.94%	85.14%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.39%	99.23%
CHEMBL4040	P28482	MAP kinase ERK2	80.39%	83.82%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.

Achillea abrotanoides