Eucarvone

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	fb5d4cfc-671b-4bfe-9379-2021ec498fd0
Taxonomy	Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Monocyclic monoterpenoids
IUPAC Name	2,6,6-trimethylcyclohepta-2,4-dien-1-one
SMILES (Canonical)	CC1=CC=CC(CC1=O)(C)C
SMILES (Isomeric)	CC1=CC=CC(CC1=O)(C)C
InChI	InChI=1S/C10H14O/c1-8-5-4-6-10(2,3)7-9(8)11/h4-6H,7H2,1-3H3
InChI Key	QNGQIURXCUHNAT-UHFFFAOYSA-N
Popularity	79 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	2.60
Atomic LogP (AlogP)	2.49
H-Bond Acceptor	1
H-Bond Donor	0
Rotatable Bonds	0

Synonyms

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503-93-5

2,6,6-Trimethyl-2,4-cycloheptadien-1-one

2,6,6-Trimethylcyclohepta-2,4-dienone

2,6,6-trimethylcyclohepta-2,4-dien-1-one

2,4-Cycloheptadien-1-one, 2,6,6-trimethyl-

6H2K49X6B0

NSC-127544

NSC127544

2, 2,6,6-trimethyl-

UNII-6H2K49X6B0

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	+	0.9955	99.55%
Caco-2	+	0.9662	96.62%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	+	0.7571	75.71%
Subcellular localzation	Mitochondria	0.5071	50.71%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9549	95.49%
OATP1B3 inhibitior	+	0.9390	93.90%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.8768	87.68%
P-glycoprotein inhibitior	-	0.9805	98.05%
P-glycoprotein substrate	-	0.9613	96.13%
CYP3A4 substrate	-	0.5668	56.68%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8765	87.65%
CYP3A4 inhibition	-	0.8913	89.13%
CYP2C9 inhibition	-	0.8781	87.81%
CYP2C19 inhibition	-	0.7204	72.04%
CYP2D6 inhibition	-	0.9213	92.13%
CYP1A2 inhibition	-	0.7549	75.49%
CYP2C8 inhibition	-	0.9863	98.63%
CYP inhibitory promiscuity	-	0.8715	87.15%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6217	62.17%
Carcinogenicity (trinary)	Non-required	0.5058	50.58%
Eye corrosion	-	0.7206	72.06%
Eye irritation	+	0.9912	99.12%
Skin irritation	+	0.7037	70.37%
Skin corrosion	-	0.8601	86.01%
Ames mutagenesis	-	0.7200	72.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6764	67.64%
Micronuclear	-	0.9600	96.00%
Hepatotoxicity	+	0.6676	66.76%
skin sensitisation	+	0.9258	92.58%
Respiratory toxicity	-	0.6000	60.00%
Reproductive toxicity	-	0.6889	68.89%
Mitochondrial toxicity	-	0.8875	88.75%
Nephrotoxicity	+	0.8290	82.90%
Acute Oral Toxicity (c)	III	0.7214	72.14%
Estrogen receptor binding	-	0.9833	98.33%
Androgen receptor binding	-	0.9337	93.37%
Thyroid receptor binding	-	0.9246	92.46%
Glucocorticoid receptor binding	-	0.9266	92.66%
Aromatase binding	-	0.8693	86.93%
PPAR gamma	-	0.9244	92.44%
Honey bee toxicity	-	0.9357	93.57%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	+	0.5800	58.00%
Fish aquatic toxicity	+	0.8895	88.95%

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
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.57%	95.56%
CHEMBL1937	Q92769	Histone deacetylase 2	88.26%	94.75%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	84.60%	86.00%
CHEMBL2581	P07339	Cathepsin D	83.55%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	82.33%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	81.76%	94.73%
CHEMBL4040	P28482	MAP kinase ERK2	80.35%	83.82%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.28%	99.23%

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.

Asarum heterotropoides