[2-Hydroxy-2-(2,5,6-trimethyl-9-methylidene-2-bicyclo[3.3.1]nonanyl)ethyl] acetate

Details

• Internal ID: 26065ec5-24ad-4143-877d-07ec2d3df300
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid esters
• IUPAC Name: [2-hydroxy-2-(2,5,6-trimethyl-9-methylidene-2-bicyclo[3.3.1]nonanyl)ethyl] acetate
• InChI: InChI=1S/C17H28O3/c1-11-6-7-14-12(2)16(11,4)8-9-17(14,5)15(19)10-20-13(3)18/h11,14-15,19H,2,6-10H2,1,3-5H3
• InChI Key: FTAHDPOMQJTICP-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₈O₃
• Molecular Weight: 280.40 g/mol
• Exact Mass: 280.20384475 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 3.60
• Atomic LogP (AlogP): 3.32
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9930	99.30%
Caco-2	+	0.6460	64.60%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.8043	80.43%
OATP2B1 inhibitior	-	0.8570	85.70%
OATP1B1 inhibitior	+	0.9037	90.37%
OATP1B3 inhibitior	+	0.9487	94.87%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	+	0.5500	55.00%
BSEP inhibitior	-	0.7709	77.09%
P-glycoprotein inhibitior	-	0.8672	86.72%
P-glycoprotein substrate	-	0.8053	80.53%
CYP3A4 substrate	+	0.5915	59.15%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8652	86.52%
CYP3A4 inhibition	-	0.5765	57.65%
CYP2C9 inhibition	-	0.6267	62.67%
CYP2C19 inhibition	-	0.6874	68.74%
CYP2D6 inhibition	-	0.9294	92.94%
CYP1A2 inhibition	-	0.8261	82.61%
CYP2C8 inhibition	-	0.8515	85.15%
CYP inhibitory promiscuity	-	0.7672	76.72%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9000	90.00%
Carcinogenicity (trinary)	Non-required	0.6340	63.40%
Eye corrosion	-	0.9864	98.64%
Eye irritation	-	0.8548	85.48%
Skin irritation	-	0.5825	58.25%
Skin corrosion	-	0.9704	97.04%
Ames mutagenesis	-	0.7037	70.37%
Human Ether-a-go-go-Related Gene inhibition	-	0.6543	65.43%
Micronuclear	-	0.8500	85.00%
Hepatotoxicity	-	0.5584	55.84%
skin sensitisation	-	0.6368	63.68%
Respiratory toxicity	-	0.5333	53.33%
Reproductive toxicity	+	0.7000	70.00%
Mitochondrial toxicity	+	0.5500	55.00%
Nephrotoxicity	-	0.6177	61.77%
Acute Oral Toxicity (c)	III	0.6256	62.56%
Estrogen receptor binding	-	0.5820	58.20%
Androgen receptor binding	-	0.6010	60.10%
Thyroid receptor binding	+	0.6631	66.31%
Glucocorticoid receptor binding	+	0.6463	64.63%
Aromatase binding	-	0.5440	54.40%
PPAR gamma	-	0.7964	79.64%
Honey bee toxicity	-	0.8324	83.24%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	-	0.7050	70.50%
Fish aquatic toxicity	+	0.9960	99.60%

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	98.28%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.86%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.16%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.48%	94.45%
CHEMBL2581	P07339	Cathepsin D	92.76%	98.95%
CHEMBL4040	P28482	MAP kinase ERK2	86.46%	83.82%
CHEMBL340	P08684	Cytochrome P450 3A4	85.61%	91.19%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.30%	97.09%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	84.52%	89.05%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.95%	100.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.97%	100.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	80.71%	85.14%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.59%	95.89%

Plants that contains it

• Cheilolejeunea trifaria

Cross-Links

• PubChem: 163085280
• LOTUS: LTS0191396
• wikiData: Q105000945