(2,8-Dimethyl-5-propan-2-yl-9-oxatricyclo[4.4.0.02,8]decan-7-yl)methanol

Details

• Internal ID: 22acab93-7d20-4065-a290-0c8a57c5c830
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (2,8-dimethyl-5-propan-2-yl-9-oxatricyclo[4.4.0.02,8]decan-7-yl)methanol
• InChI: InChI=1S/C15H26O2/c1-9(2)10-5-6-14(3)12-8-17-15(14,4)11(7-16)13(10)12/h9-13,16H,5-8H2,1-4H3
• InChI Key: FXZDQECHPKFMJT-UHFFFAOYSA-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): 29.50 Ų
• XlogP: 2.90
• Atomic LogP (AlogP): 2.70
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9772	97.72%
Caco-2	+	0.6814	68.14%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Lysosomes	0.4745	47.45%
OATP2B1 inhibitior	-	0.8509	85.09%
OATP1B1 inhibitior	+	0.8814	88.14%
OATP1B3 inhibitior	+	0.9274	92.74%
MATE1 inhibitior	-	0.9412	94.12%
OCT2 inhibitior	-	0.6317	63.17%
BSEP inhibitior	-	0.9004	90.04%
P-glycoprotein inhibitior	-	0.9334	93.34%
P-glycoprotein substrate	-	0.8672	86.72%
CYP3A4 substrate	+	0.5435	54.35%
CYP2C9 substrate	-	0.7979	79.79%
CYP2D6 substrate	-	0.7142	71.42%
CYP3A4 inhibition	-	0.9331	93.31%
CYP2C9 inhibition	-	0.7397	73.97%
CYP2C19 inhibition	-	0.6580	65.80%
CYP2D6 inhibition	-	0.9091	90.91%
CYP1A2 inhibition	-	0.7735	77.35%
CYP2C8 inhibition	-	0.9007	90.07%
CYP inhibitory promiscuity	-	0.8464	84.64%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.8600	86.00%
Carcinogenicity (trinary)	Non-required	0.6472	64.72%
Eye corrosion	-	0.9660	96.60%
Eye irritation	+	0.5313	53.13%
Skin irritation	-	0.8331	83.31%
Skin corrosion	-	0.9525	95.25%
Ames mutagenesis	-	0.6970	69.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.6588	65.88%
Micronuclear	-	0.9200	92.00%
Hepatotoxicity	-	0.5533	55.33%
skin sensitisation	-	0.6984	69.84%
Respiratory toxicity	-	0.6333	63.33%
Reproductive toxicity	-	0.6556	65.56%
Mitochondrial toxicity	-	0.5750	57.50%
Nephrotoxicity	-	0.6381	63.81%
Acute Oral Toxicity (c)	III	0.6284	62.84%
Estrogen receptor binding	+	0.5455	54.55%
Androgen receptor binding	+	0.7190	71.90%
Thyroid receptor binding	+	0.5384	53.84%
Glucocorticoid receptor binding	-	0.5437	54.37%
Aromatase binding	-	0.6861	68.61%
PPAR gamma	-	0.7365	73.65%
Honey bee toxicity	-	0.8359	83.59%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.6100	61.00%
Fish aquatic toxicity	+	0.8206	82.06%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.07%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.67%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.74%	91.11%
CHEMBL218	P21554	Cannabinoid CB1 receptor	90.00%	96.61%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.11%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.35%	97.09%
CHEMBL2996	Q05655	Protein kinase C delta	87.24%	97.79%
CHEMBL2581	P07339	Cathepsin D	86.71%	98.95%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	83.69%	95.50%
CHEMBL2842	P42345	Serine/threonine-protein kinase mTOR	82.34%	92.78%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.11%	100.00%
CHEMBL226	P30542	Adenosine A1 receptor	81.53%	95.93%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	81.36%	95.58%
CHEMBL4072	P07858	Cathepsin B	80.64%	93.67%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.52%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163066189
• LOTUS: LTS0224596
• wikiData: Q104166891