3,3,7,11-Tetramethyl-2-oxatricyclo[6.3.1.04,12]dodecan-7-ol

Details

• Internal ID: 11d79631-5839-4550-ac8f-d67fbc2a0ce2
• Taxonomy: Organoheterocyclic compounds > Tetrahydrofurans
• IUPAC Name: 3,3,7,11-tetramethyl-2-oxatricyclo[6.3.1.04,12]dodecan-7-ol
• InChI: InChI=1S/C15H26O2/c1-9-5-6-11-12-10(7-8-15(11,4)16)14(2,3)17-13(9)12/h9-13,16H,5-8H2,1-4H3
• InChI Key: ADBBBTOFKUSIAE-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: 2.60
• Atomic LogP (AlogP): 2.99
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9968	99.68%
Caco-2	+	0.7066	70.66%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Mitochondria	0.4951	49.51%
OATP2B1 inhibitior	-	0.8491	84.91%
OATP1B1 inhibitior	+	0.9257	92.57%
OATP1B3 inhibitior	+	0.9014	90.14%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.5250	52.50%
BSEP inhibitior	-	0.9484	94.84%
P-glycoprotein inhibitior	-	0.9154	91.54%
P-glycoprotein substrate	-	0.9065	90.65%
CYP3A4 substrate	+	0.6257	62.57%
CYP2C9 substrate	-	0.7939	79.39%
CYP2D6 substrate	-	0.7217	72.17%
CYP3A4 inhibition	-	0.8960	89.60%
CYP2C9 inhibition	-	0.7302	73.02%
CYP2C19 inhibition	-	0.5311	53.11%
CYP2D6 inhibition	-	0.9509	95.09%
CYP1A2 inhibition	-	0.7307	73.07%
CYP2C8 inhibition	-	0.7458	74.58%
CYP inhibitory promiscuity	-	0.9163	91.63%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8600	86.00%
Carcinogenicity (trinary)	Non-required	0.5961	59.61%
Eye corrosion	-	0.9708	97.08%
Eye irritation	-	0.6569	65.69%
Skin irritation	-	0.6183	61.83%
Skin corrosion	-	0.9161	91.61%
Ames mutagenesis	-	0.7870	78.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.5876	58.76%
Micronuclear	-	0.9600	96.00%
Hepatotoxicity	+	0.5320	53.20%
skin sensitisation	-	0.5935	59.35%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	+	0.6889	68.89%
Mitochondrial toxicity	+	0.7000	70.00%
Nephrotoxicity	-	0.5868	58.68%
Acute Oral Toxicity (c)	III	0.8253	82.53%
Estrogen receptor binding	-	0.5566	55.66%
Androgen receptor binding	-	0.4948	49.48%
Thyroid receptor binding	+	0.5749	57.49%
Glucocorticoid receptor binding	-	0.6025	60.25%
Aromatase binding	-	0.7677	76.77%
PPAR gamma	-	0.7973	79.73%
Honey bee toxicity	-	0.8391	83.91%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	+	0.6300	63.00%
Fish aquatic toxicity	+	0.8333	83.33%

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	93.62%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.36%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.55%	91.11%
CHEMBL218	P21554	Cannabinoid CB1 receptor	88.87%	96.61%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.77%	100.00%
CHEMBL226	P30542	Adenosine A1 receptor	86.59%	95.93%
CHEMBL4040	P28482	MAP kinase ERK2	84.91%	83.82%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.81%	97.09%
CHEMBL233	P35372	Mu opioid receptor	84.68%	97.93%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	83.96%	96.77%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	83.69%	93.04%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.72%	97.14%

Plants that contains it

• Ptychanthus striatus

Cross-Links

• PubChem: 85433197
• LOTUS: LTS0003379
• wikiData: Q104909448