[(6S)-4,4,6-trimethylcyclohexen-1-yl]methyl 2-methylpropanoate

Details

• Internal ID: 37991a6f-61ab-4b5d-93ee-dc7b5d1f117d
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid esters
• IUPAC Name: [(6S)-4,4,6-trimethylcyclohexen-1-yl]methyl 2-methylpropanoate
• SMILES (Canonical): CC1CC(CC=C1COC(=O)C(C)C)(C)C
• SMILES (Isomeric): C[C@H]1CC(CC=C1COC(=O)C(C)C)(C)C
• InChI: InChI=1S/C14H24O2/c1-10(2)13(15)16-9-12-6-7-14(4,5)8-11(12)3/h6,10-11H,7-9H2,1-5H3/t11-/m0/s1
• InChI Key: QTBRAZDTZAOKEV-NSHDSACASA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₂₄O₂
• Molecular Weight: 224.34 g/mol
• Exact Mass: 224.177630004 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 3.70
• Atomic LogP (AlogP): 3.57
• H-Bond Acceptor: 2
• 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	+	0.9967	99.67%
Caco-2	+	0.8252	82.52%
Blood Brain Barrier	+	0.9250	92.50%
Human oral bioavailability	-	0.7714	77.14%
Subcellular localzation	Mitochondria	0.7292	72.92%
OATP2B1 inhibitior	-	0.8511	85.11%
OATP1B1 inhibitior	+	0.9355	93.55%
OATP1B3 inhibitior	-	0.2910	29.10%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	-	0.8067	80.67%
P-glycoprotein inhibitior	-	0.9379	93.79%
P-glycoprotein substrate	-	0.9149	91.49%
CYP3A4 substrate	+	0.5053	50.53%
CYP2C9 substrate	-	0.6036	60.36%
CYP2D6 substrate	-	0.8814	88.14%
CYP3A4 inhibition	-	0.8983	89.83%
CYP2C9 inhibition	-	0.8590	85.90%
CYP2C19 inhibition	-	0.7344	73.44%
CYP2D6 inhibition	-	0.9292	92.92%
CYP1A2 inhibition	-	0.7217	72.17%
CYP2C8 inhibition	-	0.9022	90.22%
CYP inhibitory promiscuity	-	0.5703	57.03%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6157	61.57%
Carcinogenicity (trinary)	Warning	0.5181	51.81%
Eye corrosion	-	0.9002	90.02%
Eye irritation	+	0.7127	71.27%
Skin irritation	+	0.5000	50.00%
Skin corrosion	-	0.9932	99.32%
Ames mutagenesis	-	0.7600	76.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4835	48.35%
Micronuclear	-	0.9600	96.00%
Hepatotoxicity	-	0.5250	52.50%
skin sensitisation	+	0.7654	76.54%
Respiratory toxicity	-	0.5667	56.67%
Reproductive toxicity	+	0.5667	56.67%
Mitochondrial toxicity	-	0.8625	86.25%
Nephrotoxicity	+	0.4588	45.88%
Acute Oral Toxicity (c)	III	0.5650	56.50%
Estrogen receptor binding	-	0.5585	55.85%
Androgen receptor binding	-	0.6858	68.58%
Thyroid receptor binding	-	0.7596	75.96%
Glucocorticoid receptor binding	-	0.5757	57.57%
Aromatase binding	-	0.6108	61.08%
PPAR gamma	-	0.8027	80.27%
Honey bee toxicity	-	0.8887	88.87%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.6255	62.55%
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	99.09%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.02%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.01%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.71%	94.45%
CHEMBL2581	P07339	Cathepsin D	90.39%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.97%	97.09%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	85.62%	95.89%
CHEMBL221	P23219	Cyclooxygenase-1	83.03%	90.17%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.63%	99.17%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	80.53%	85.14%

Plants that contains it

• Ferula paniculata

Cross-Links

• PubChem: 163105741
• LOTUS: LTS0071097
• wikiData: Q105227550