2beta,6,6-Trimethylcyclohexane-1,4-dione

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

Top

Internal ID	f762187e-6935-4c1b-97dd-fd25b1cd7489
Taxonomy	Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones
IUPAC Name	(6S)-2,2,6-trimethylcyclohexane-1,4-dione
SMILES (Canonical)	CC1CC(=O)CC(C1=O)(C)C
SMILES (Isomeric)	C[C@H]1CC(=O)CC(C1=O)(C)C
InChI	InChI=1S/C9H14O2/c1-6-4-7(10)5-9(2,3)8(6)11/h6H,4-5H2,1-3H3/t6-/m0/s1
InChI Key	HVHHZSFNAYSPSA-LURJTMIESA-N
Popularity	0 references in papers

Physical and Chemical Properties

Top

Molecular Formula	C₉H₁₄O₂
Molecular Weight	154.21 g/mol
Exact Mass	154.099379685 g/mol
Topological Polar Surface Area (TPSA)	34.10 Å²
XlogP	0.90
Atomic LogP (AlogP)	1.58
H-Bond Acceptor	2
H-Bond Donor	0
Rotatable Bonds	0

Synonyms

Top

There are no found synonyms.

2D Structure

Top

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9930	99.30%
Caco-2	+	0.7464	74.64%
Blood Brain Barrier	+	0.8500	85.00%
Human oral bioavailability	+	0.7714	77.14%
Subcellular localzation	Mitochondria	0.8241	82.41%
OATP2B1 inhibitior	-	0.8528	85.28%
OATP1B1 inhibitior	+	0.9184	91.84%
OATP1B3 inhibitior	+	0.9663	96.63%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.9012	90.12%
P-glycoprotein inhibitior	-	0.9789	97.89%
P-glycoprotein substrate	-	0.9451	94.51%
CYP3A4 substrate	-	0.5846	58.46%
CYP2C9 substrate	-	0.7747	77.47%
CYP2D6 substrate	-	0.8013	80.13%
CYP3A4 inhibition	-	0.9194	91.94%
CYP2C9 inhibition	-	0.8641	86.41%
CYP2C19 inhibition	-	0.9226	92.26%
CYP2D6 inhibition	-	0.9223	92.23%
CYP1A2 inhibition	-	0.8987	89.87%
CYP2C8 inhibition	-	0.9869	98.69%
CYP inhibitory promiscuity	-	0.9700	97.00%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6873	68.73%
Carcinogenicity (trinary)	Non-required	0.5845	58.45%
Eye corrosion	+	0.5529	55.29%
Eye irritation	+	0.9228	92.28%
Skin irritation	+	0.5170	51.70%
Skin corrosion	-	0.8876	88.76%
Ames mutagenesis	-	0.7900	79.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7676	76.76%
Micronuclear	-	0.8900	89.00%
Hepatotoxicity	+	0.7000	70.00%
skin sensitisation	+	0.9183	91.83%
Respiratory toxicity	-	0.7000	70.00%
Reproductive toxicity	-	0.6667	66.67%
Mitochondrial toxicity	-	0.9625	96.25%
Nephrotoxicity	+	0.6332	63.32%
Acute Oral Toxicity (c)	III	0.5106	51.06%
Estrogen receptor binding	-	0.9460	94.60%
Androgen receptor binding	-	0.7353	73.53%
Thyroid receptor binding	-	0.8975	89.75%
Glucocorticoid receptor binding	-	0.9297	92.97%
Aromatase binding	-	0.8640	86.40%
PPAR gamma	-	0.8631	86.31%
Honey bee toxicity	-	0.8060	80.60%
Biodegradation	+	0.5500	55.00%
Crustacea aquatic toxicity	+	0.6800	68.00%
Fish aquatic toxicity	+	0.8038	80.38%

Targets

Top

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.20%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.17%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.49%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.45%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.16%	95.56%
CHEMBL2581	P07339	Cathepsin D	85.52%	98.95%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	83.58%	85.30%
CHEMBL1902	P62942	FK506-binding protein 1A	82.22%	97.05%

Plants that contains it

Top

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.

Artemisia pedemontana subsp. assoana

Astragalus sempervirens

Calostephane divaricata

Eucalyptus melliodora