2,2,4,4-tetramethyl-6-[(2R)-2-methylbutanoyl]cyclohexane-1,3,5-trione

Details

• Internal ID: 543278be-30bf-49d2-be8b-36349029bd27
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Monocyclic monoterpenoids
• IUPAC Name: 2,2,4,4-tetramethyl-6-[(2R)-2-methylbutanoyl]cyclohexane-1,3,5-trione
• SMILES (Canonical): CCC(C)C(=O)C1C(=O)C(C(=O)C(C1=O)(C)C)(C)C
• SMILES (Isomeric): CC[C@@H](C)C(=O)C1C(=O)C(C(=O)C(C1=O)(C)C)(C)C
• InChI: InChI=1S/C15H22O4/c1-7-8(2)10(16)9-11(17)14(3,4)13(19)15(5,6)12(9)18/h8-9H,7H2,1-6H3/t8-/m1/s1
• InChI Key: ZDZMTTISWJCOAE-MRVPVSSYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₄
• Molecular Weight: 266.33 g/mol
• Exact Mass: 266.15180918 g/mol
• Topological Polar Surface Area (TPSA): 68.30 Ų
• XlogP: 3.00
• Atomic LogP (AlogP): 1.99
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9873	98.73%
Caco-2	+	0.6128	61.28%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Mitochondria	0.7643	76.43%
OATP2B1 inhibitior	-	0.8561	85.61%
OATP1B1 inhibitior	+	0.8586	85.86%
OATP1B3 inhibitior	+	0.9724	97.24%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.9089	90.89%
P-glycoprotein inhibitior	-	0.8480	84.80%
P-glycoprotein substrate	-	0.9277	92.77%
CYP3A4 substrate	-	0.6302	63.02%
CYP2C9 substrate	-	0.6025	60.25%
CYP2D6 substrate	-	0.8004	80.04%
CYP3A4 inhibition	-	0.7093	70.93%
CYP2C9 inhibition	-	0.7854	78.54%
CYP2C19 inhibition	-	0.9302	93.02%
CYP2D6 inhibition	-	0.9052	90.52%
CYP1A2 inhibition	-	0.8844	88.44%
CYP2C8 inhibition	-	0.9761	97.61%
CYP inhibitory promiscuity	-	0.9208	92.08%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6310	63.10%
Carcinogenicity (trinary)	Non-required	0.6128	61.28%
Eye corrosion	-	0.5551	55.51%
Eye irritation	-	0.5000	50.00%
Skin irritation	-	0.6532	65.32%
Skin corrosion	-	0.8884	88.84%
Ames mutagenesis	-	0.8100	81.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5000	50.00%
Micronuclear	-	0.7800	78.00%
Hepatotoxicity	+	0.6888	68.88%
skin sensitisation	+	0.6926	69.26%
Respiratory toxicity	-	0.5000	50.00%
Reproductive toxicity	-	0.7111	71.11%
Mitochondrial toxicity	-	0.7375	73.75%
Nephrotoxicity	+	0.5755	57.55%
Acute Oral Toxicity (c)	III	0.5854	58.54%
Estrogen receptor binding	+	0.6950	69.50%
Androgen receptor binding	-	0.5448	54.48%
Thyroid receptor binding	-	0.5737	57.37%
Glucocorticoid receptor binding	-	0.8186	81.86%
Aromatase binding	-	0.5939	59.39%
PPAR gamma	-	0.6544	65.44%
Honey bee toxicity	-	0.9609	96.09%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.8100	81.00%
Fish aquatic toxicity	+	0.9243	92.43%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	95.49%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.90%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.48%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.01%	94.45%
CHEMBL221	P23219	Cyclooxygenase-1	89.11%	90.17%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.44%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.14%	91.11%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	82.47%	96.47%

Plants that contains it

• Leptospermum scoparium

Cross-Links

• PubChem: 121489456
• LOTUS: LTS0145650
• wikiData: Q105372914