[(6R)-4,4,6-trimethylcyclohexen-1-yl]methyl (2R)-2-methylbutanoate

Details

• Internal ID: 1fb954a4-8859-4143-80e4-aecac0e54d02
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters
• IUPAC Name: [(6R)-4,4,6-trimethylcyclohexen-1-yl]methyl (2R)-2-methylbutanoate
• InChI: InChI=1S/C15H26O2/c1-6-11(2)14(16)17-10-13-7-8-15(4,5)9-12(13)3/h7,11-12H,6,8-10H2,1-5H3/t11-,12-/m1/s1
• InChI Key: QKMIUXCKXORDBW-VXGBXAGGSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₆O₂
• Molecular Weight: 238.37 g/mol
• Exact Mass: 238.193280068 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 4.10
• Atomic LogP (AlogP): 3.96
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.8897	88.97%
Blood Brain Barrier	+	0.9000	90.00%
Human oral bioavailability	-	0.7714	77.14%
Subcellular localzation	Mitochondria	0.6881	68.81%
OATP2B1 inhibitior	-	0.8484	84.84%
OATP1B1 inhibitior	+	0.9073	90.73%
OATP1B3 inhibitior	+	0.8393	83.93%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.5750	57.50%
BSEP inhibitior	-	0.5386	53.86%
P-glycoprotein inhibitior	-	0.9016	90.16%
P-glycoprotein substrate	-	0.8707	87.07%
CYP3A4 substrate	+	0.5093	50.93%
CYP2C9 substrate	-	0.6036	60.36%
CYP2D6 substrate	-	0.8814	88.14%
CYP3A4 inhibition	-	0.8566	85.66%
CYP2C9 inhibition	-	0.8245	82.45%
CYP2C19 inhibition	-	0.7022	70.22%
CYP2D6 inhibition	-	0.9030	90.30%
CYP1A2 inhibition	-	0.6886	68.86%
CYP2C8 inhibition	-	0.8508	85.08%
CYP inhibitory promiscuity	+	0.5775	57.75%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5913	59.13%
Carcinogenicity (trinary)	Warning	0.5288	52.88%
Eye corrosion	-	0.9126	91.26%
Eye irritation	-	0.6591	65.91%
Skin irritation	-	0.5722	57.22%
Skin corrosion	-	0.9933	99.33%
Ames mutagenesis	-	0.7900	79.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5135	51.35%
Micronuclear	-	0.9600	96.00%
Hepatotoxicity	+	0.5250	52.50%
skin sensitisation	+	0.7417	74.17%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	+	0.5222	52.22%
Mitochondrial toxicity	-	0.8500	85.00%
Nephrotoxicity	-	0.6993	69.93%
Acute Oral Toxicity (c)	IV	0.5006	50.06%
Estrogen receptor binding	-	0.5122	51.22%
Androgen receptor binding	-	0.6655	66.55%
Thyroid receptor binding	-	0.6704	67.04%
Glucocorticoid receptor binding	+	0.5552	55.52%
Aromatase binding	-	0.7005	70.05%
PPAR gamma	-	0.6982	69.82%
Honey bee toxicity	-	0.9074	90.74%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.6105	61.05%
Fish aquatic toxicity	+	1.0000	100.00%

Targets

Proven Targets:

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	99.27%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.49%	97.25%
CHEMBL2581	P07339	Cathepsin D	93.96%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.59%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.79%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.36%	97.09%
CHEMBL221	P23219	Cyclooxygenase-1	85.40%	90.17%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.54%	95.89%

Plants that contains it

• Ferula paniculata

Cross-Links

• PubChem: 163105671
• LOTUS: LTS0059427
• wikiData: Q105223203