6-Hexanoyl-2,2,4,4-tetramethylcyclohexane-1,3,5-trione

Details

• Internal ID: ad0e7810-0b5c-4841-bc44-21cf76c1e705
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Monocyclic monoterpenoids
• IUPAC Name: 6-hexanoyl-2,2,4,4-tetramethylcyclohexane-1,3,5-trione
• InChI: InChI=1S/C16H24O4/c1-6-7-8-9-10(17)11-12(18)15(2,3)14(20)16(4,5)13(11)19/h11H,6-9H2,1-5H3
• InChI Key: IABBETLZKUEDLT-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₄O₄
• Molecular Weight: 280.36 g/mol
• Exact Mass: 280.16745924 g/mol
• Topological Polar Surface Area (TPSA): 68.30 Ų
• XlogP: 3.60
• Atomic LogP (AlogP): 2.53
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9903	99.03%
Caco-2	+	0.7062	70.62%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.8108	81.08%
OATP2B1 inhibitior	-	0.8476	84.76%
OATP1B1 inhibitior	+	0.8317	83.17%
OATP1B3 inhibitior	+	0.9725	97.25%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	-	0.9280	92.80%
P-glycoprotein inhibitior	-	0.8173	81.73%
P-glycoprotein substrate	-	0.8625	86.25%
CYP3A4 substrate	-	0.5758	57.58%
CYP2C9 substrate	-	0.6025	60.25%
CYP2D6 substrate	-	0.8004	80.04%
CYP3A4 inhibition	-	0.6939	69.39%
CYP2C9 inhibition	-	0.7967	79.67%
CYP2C19 inhibition	-	0.9256	92.56%
CYP2D6 inhibition	-	0.8981	89.81%
CYP1A2 inhibition	-	0.8780	87.80%
CYP2C8 inhibition	-	0.9366	93.66%
CYP inhibitory promiscuity	-	0.9481	94.81%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7823	78.23%
Carcinogenicity (trinary)	Non-required	0.6595	65.95%
Eye corrosion	-	0.8813	88.13%
Eye irritation	-	0.7074	70.74%
Skin irritation	-	0.6414	64.14%
Skin corrosion	-	0.9364	93.64%
Ames mutagenesis	-	0.9054	90.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.5175	51.75%
Micronuclear	-	0.9300	93.00%
Hepatotoxicity	+	0.6304	63.04%
skin sensitisation	+	0.4861	48.61%
Respiratory toxicity	-	0.5333	53.33%
Reproductive toxicity	-	0.5864	58.64%
Mitochondrial toxicity	-	0.8500	85.00%
Nephrotoxicity	+	0.6210	62.10%
Acute Oral Toxicity (c)	III	0.6597	65.97%
Estrogen receptor binding	+	0.5659	56.59%
Androgen receptor binding	-	0.6707	67.07%
Thyroid receptor binding	-	0.6954	69.54%
Glucocorticoid receptor binding	+	0.5393	53.93%
Aromatase binding	-	0.5483	54.83%
PPAR gamma	+	0.5321	53.21%
Honey bee toxicity	-	0.9835	98.35%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.6113	61.13%
Fish aquatic toxicity	+	0.9572	95.72%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.11%	97.25%
CHEMBL2581	P07339	Cathepsin D	95.63%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.85%	96.09%
CHEMBL230	P35354	Cyclooxygenase-2	92.64%	89.63%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.67%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.10%	99.17%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	84.57%	97.29%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.98%	94.45%
CHEMBL4227	P25090	Lipoxin A4 receptor	83.05%	100.00%
CHEMBL299	P17252	Protein kinase C alpha	82.66%	98.03%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	82.30%	85.94%
CHEMBL5255	O00206	Toll-like receptor 4	82.20%	92.50%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	82.00%	91.24%
CHEMBL221	P23219	Cyclooxygenase-1	81.27%	90.17%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	80.60%	82.69%

Plants that contains it

• Corymbia dallachiana

Cross-Links

• PubChem: 70583061
• LOTUS: LTS0160587
• wikiData: Q105035998