2,7,7-Trimethylcyclohepta-2,4-dienone

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	25752475-8a44-451d-b36c-f3c13cd78210
Taxonomy	Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones
IUPAC Name	2,7,7-trimethylcyclohepta-2,4-dien-1-one
SMILES (Canonical)	CC1=CC=CCC(C1=O)(C)C
SMILES (Isomeric)	CC1=CC=CCC(C1=O)(C)C
InChI	InChI=1S/C10H14O/c1-8-6-4-5-7-10(2,3)9(8)11/h4-6H,7H2,1-3H3
InChI Key	OPQCAZJRIRHZQK-UHFFFAOYSA-N
Popularity	2 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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1,6,6-Trimethyl-1,3-cycloheptadiene-7-one

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	+	0.9931	99.31%
Caco-2	+	0.9432	94.32%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	+	0.6429	64.29%
Subcellular localzation	Mitochondria	0.4245	42.45%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9355	93.55%
OATP1B3 inhibitior	+	0.9336	93.36%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.8594	85.94%
P-glycoprotein inhibitior	-	0.9862	98.62%
P-glycoprotein substrate	-	0.9735	97.35%
CYP3A4 substrate	-	0.5992	59.92%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8563	85.63%
CYP3A4 inhibition	-	0.9173	91.73%
CYP2C9 inhibition	-	0.8391	83.91%
CYP2C19 inhibition	-	0.7363	73.63%
CYP2D6 inhibition	-	0.9233	92.33%
CYP1A2 inhibition	-	0.7438	74.38%
CYP2C8 inhibition	-	0.9726	97.26%
CYP inhibitory promiscuity	-	0.7901	79.01%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6617	66.17%
Carcinogenicity (trinary)	Non-required	0.4371	43.71%
Eye corrosion	-	0.6383	63.83%
Eye irritation	+	0.9674	96.74%
Skin irritation	+	0.6469	64.69%
Skin corrosion	-	0.8790	87.90%
Ames mutagenesis	-	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8271	82.71%
Micronuclear	-	0.8800	88.00%
Hepatotoxicity	+	0.7006	70.06%
skin sensitisation	+	0.9203	92.03%
Respiratory toxicity	-	0.6333	63.33%
Reproductive toxicity	-	0.7000	70.00%
Mitochondrial toxicity	-	0.8750	87.50%
Nephrotoxicity	+	0.6951	69.51%
Acute Oral Toxicity (c)	III	0.7043	70.43%
Estrogen receptor binding	-	0.9850	98.50%
Androgen receptor binding	-	0.8712	87.12%
Thyroid receptor binding	-	0.8921	89.21%
Glucocorticoid receptor binding	-	0.9354	93.54%
Aromatase binding	-	0.9075	90.75%
PPAR gamma	-	0.9161	91.61%
Honey bee toxicity	-	0.9149	91.49%
Biodegradation	+	0.5500	55.00%
Crustacea aquatic toxicity	+	0.6000	60.00%
Fish aquatic toxicity	+	0.9086	90.86%

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	91.90%	95.56%
CHEMBL1937	Q92769	Histone deacetylase 2	89.77%	94.75%
CHEMBL230	P35354	Cyclooxygenase-2	85.77%	89.63%
CHEMBL2581	P07339	Cathepsin D	83.60%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.36%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	81.92%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	80.13%	94.73%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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