[(5R)-2,5,6,6-tetramethylcyclohexen-1-yl]methyl acetate

Details

• Internal ID: 3e13cb55-333c-4c76-8039-13274612c28c
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid esters
• IUPAC Name: [(5R)-2,5,6,6-tetramethylcyclohexen-1-yl]methyl acetate
• SMILES (Canonical): CC1CCC(=C(C1(C)C)COC(=O)C)C
• SMILES (Isomeric): C[C@@H]1CCC(=C(C1(C)C)COC(=O)C)C
• InChI: InChI=1S/C13H22O2/c1-9-6-7-10(2)13(4,5)12(9)8-15-11(3)14/h10H,6-8H2,1-5H3/t10-/m1/s1
• InChI Key: VTGRGCQCXYJPDC-SNVBAGLBSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₂₂O₂
• Molecular Weight: 210.31 g/mol
• Exact Mass: 210.161979940 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 2.70
• Atomic LogP (AlogP): 3.32
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9962	99.62%
Caco-2	+	0.8567	85.67%
Blood Brain Barrier	+	0.9250	92.50%
Human oral bioavailability	-	0.7857	78.57%
Subcellular localzation	Mitochondria	0.7081	70.81%
OATP2B1 inhibitior	-	0.8502	85.02%
OATP1B1 inhibitior	+	0.9329	93.29%
OATP1B3 inhibitior	-	0.4609	46.09%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.5750	57.50%
BSEP inhibitior	-	0.7309	73.09%
P-glycoprotein inhibitior	-	0.9394	93.94%
P-glycoprotein substrate	-	0.9100	91.00%
CYP3A4 substrate	+	0.5416	54.16%
CYP2C9 substrate	-	0.6036	60.36%
CYP2D6 substrate	-	0.8814	88.14%
CYP3A4 inhibition	-	0.9241	92.41%
CYP2C9 inhibition	-	0.8598	85.98%
CYP2C19 inhibition	-	0.7727	77.27%
CYP2D6 inhibition	-	0.9129	91.29%
CYP1A2 inhibition	-	0.7653	76.53%
CYP2C8 inhibition	-	0.8490	84.90%
CYP inhibitory promiscuity	-	0.6127	61.27%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7128	71.28%
Carcinogenicity (trinary)	Warning	0.5493	54.93%
Eye corrosion	-	0.9331	93.31%
Eye irritation	+	0.8660	86.60%
Skin irritation	+	0.5710	57.10%
Skin corrosion	-	0.9955	99.55%
Ames mutagenesis	-	0.6500	65.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5832	58.32%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	-	0.5875	58.75%
skin sensitisation	+	0.7246	72.46%
Respiratory toxicity	-	0.7667	76.67%
Reproductive toxicity	+	0.6889	68.89%
Mitochondrial toxicity	-	0.8750	87.50%
Nephrotoxicity	+	0.4938	49.38%
Acute Oral Toxicity (c)	III	0.5104	51.04%
Estrogen receptor binding	-	0.8146	81.46%
Androgen receptor binding	-	0.7088	70.88%
Thyroid receptor binding	-	0.7200	72.00%
Glucocorticoid receptor binding	-	0.8239	82.39%
Aromatase binding	-	0.7317	73.17%
PPAR gamma	-	0.7809	78.09%
Honey bee toxicity	-	0.9395	93.95%
Biodegradation	+	0.6000	60.00%
Crustacea aquatic toxicity	-	0.5600	56.00%
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	96.51%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.23%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.59%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.23%	97.09%
CHEMBL2581	P07339	Cathepsin D	85.07%	98.95%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.61%	95.89%
CHEMBL340	P08684	Cytochrome P450 3A4	83.16%	91.19%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.13%	99.17%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.05%	100.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.14%	94.33%

Plants that contains it

• Houttuynia cordata

Cross-Links

• PubChem: 163035424
• LOTUS: LTS0202065
• wikiData: Q105292725