(4,10,11,11-Tetramethyl-6-tricyclo[5.3.1.01,5]undec-4-enyl) acetate

Details

• Internal ID: a47dd98c-ae38-4e4f-8bb8-9b3512ad07c8
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (4,10,11,11-tetramethyl-6-tricyclo[5.3.1.01,5]undec-4-enyl) acetate
• InChI: InChI=1S/C17H26O2/c1-10-8-9-17-11(2)6-7-13(16(17,4)5)15(14(10)17)19-12(3)18/h11,13,15H,6-9H2,1-5H3
• InChI Key: JQFQGVTYFRYCHV-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₆O₂
• Molecular Weight: 262.40 g/mol
• Exact Mass: 262.193280068 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 3.60
• Atomic LogP (AlogP): 4.10
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 1

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	+	0.8626	86.26%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.5946	59.46%
OATP2B1 inhibitior	-	0.8516	85.16%
OATP1B1 inhibitior	+	0.9088	90.88%
OATP1B3 inhibitior	+	0.9255	92.55%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	-	0.8691	86.91%
P-glycoprotein inhibitior	-	0.7703	77.03%
P-glycoprotein substrate	-	0.8691	86.91%
CYP3A4 substrate	+	0.6507	65.07%
CYP2C9 substrate	-	0.8000	80.00%
CYP2D6 substrate	-	0.8507	85.07%
CYP3A4 inhibition	-	0.9306	93.06%
CYP2C9 inhibition	-	0.6889	68.89%
CYP2C19 inhibition	+	0.5955	59.55%
CYP2D6 inhibition	-	0.9174	91.74%
CYP1A2 inhibition	-	0.7667	76.67%
CYP2C8 inhibition	-	0.7576	75.76%
CYP inhibitory promiscuity	-	0.8400	84.00%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.4917	49.17%
Eye corrosion	-	0.9639	96.39%
Eye irritation	+	0.7261	72.61%
Skin irritation	+	0.5350	53.50%
Skin corrosion	-	0.9838	98.38%
Ames mutagenesis	-	0.9200	92.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5316	53.16%
Micronuclear	-	0.8300	83.00%
Hepatotoxicity	+	0.5860	58.60%
skin sensitisation	+	0.7089	70.89%
Respiratory toxicity	-	0.5667	56.67%
Reproductive toxicity	-	0.5333	53.33%
Mitochondrial toxicity	+	0.5750	57.50%
Nephrotoxicity	+	0.6371	63.71%
Acute Oral Toxicity (c)	III	0.7981	79.81%
Estrogen receptor binding	-	0.5877	58.77%
Androgen receptor binding	-	0.4833	48.33%
Thyroid receptor binding	-	0.5771	57.71%
Glucocorticoid receptor binding	-	0.6974	69.74%
Aromatase binding	-	0.6978	69.78%
PPAR gamma	-	0.6986	69.86%
Honey bee toxicity	-	0.7724	77.24%
Biodegradation	-	0.5250	52.50%
Crustacea aquatic toxicity	-	0.5155	51.55%
Fish aquatic toxicity	+	0.9955	99.55%

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	96.96%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.92%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.14%	91.11%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.40%	100.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.71%	97.25%
CHEMBL233	P35372	Mu opioid receptor	84.54%	97.93%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.69%	95.89%
CHEMBL1871	P10275	Androgen Receptor	82.54%	96.43%
CHEMBL5028	O14672	ADAM10	82.37%	97.50%
CHEMBL340	P08684	Cytochrome P450 3A4	81.74%	91.19%
CHEMBL241	Q14432	Phosphodiesterase 3A	81.00%	92.94%
CHEMBL2581	P07339	Cathepsin D	80.49%	98.95%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.31%	94.33%

Plants that contains it

• Cyperus rotundus

Cross-Links

• PubChem: 162963951
• LOTUS: LTS0038519
• wikiData: Q104979676