(6,10,10-Trimethyl-11-oxatricyclo[7.2.1.01,5]dodecan-2-yl)methanol

Details

• Internal ID: 79303522-9417-472f-835f-cb3b85bbc3d9
• Taxonomy: Organoheterocyclic compounds > Oxolanes
• IUPAC Name: (6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,5]dodecan-2-yl)methanol
• SMILES (Canonical): CC1CCC2CC3(C1CCC3CO)OC2(C)C
• SMILES (Isomeric): CC1CCC2CC3(C1CCC3CO)OC2(C)C
• InChI: InChI=1S/C15H26O2/c1-10-4-5-11-8-15(17-14(11,2)3)12(9-16)6-7-13(10)15/h10-13,16H,4-9H2,1-3H3
• InChI Key: ABYYDYWFVSHNAX-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: 2.80
• Atomic LogP (AlogP): 2.99
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9876	98.76%
Caco-2	+	0.7621	76.21%
Blood Brain Barrier	+	0.8500	85.00%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Lysosomes	0.5369	53.69%
OATP2B1 inhibitior	-	0.8499	84.99%
OATP1B1 inhibitior	+	0.9151	91.51%
OATP1B3 inhibitior	+	0.9239	92.39%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.7067	70.67%
BSEP inhibitior	-	0.9129	91.29%
P-glycoprotein inhibitior	-	0.9523	95.23%
P-glycoprotein substrate	-	0.8567	85.67%
CYP3A4 substrate	+	0.5932	59.32%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7129	71.29%
CYP3A4 inhibition	-	0.9439	94.39%
CYP2C9 inhibition	-	0.6171	61.71%
CYP2C19 inhibition	-	0.6797	67.97%
CYP2D6 inhibition	-	0.9269	92.69%
CYP1A2 inhibition	-	0.7246	72.46%
CYP2C8 inhibition	-	0.6812	68.12%
CYP inhibitory promiscuity	-	0.8952	89.52%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8200	82.00%
Carcinogenicity (trinary)	Non-required	0.6096	60.96%
Eye corrosion	-	0.9300	93.00%
Eye irritation	+	0.7026	70.26%
Skin irritation	-	0.8048	80.48%
Skin corrosion	-	0.9575	95.75%
Ames mutagenesis	-	0.6270	62.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.6264	62.64%
Micronuclear	-	0.9400	94.00%
Hepatotoxicity	+	0.6000	60.00%
skin sensitisation	-	0.6063	60.63%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	-	0.6556	65.56%
Mitochondrial toxicity	-	0.5375	53.75%
Nephrotoxicity	+	0.6255	62.55%
Acute Oral Toxicity (c)	III	0.7009	70.09%
Estrogen receptor binding	-	0.5634	56.34%
Androgen receptor binding	-	0.5887	58.87%
Thyroid receptor binding	-	0.5391	53.91%
Glucocorticoid receptor binding	-	0.5403	54.03%
Aromatase binding	-	0.7404	74.04%
PPAR gamma	-	0.7638	76.38%
Honey bee toxicity	-	0.9170	91.70%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.5600	56.00%
Fish aquatic toxicity	-	0.4596	45.96%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	97.12%	83.82%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.42%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.92%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.65%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.87%	97.09%
CHEMBL218	P21554	Cannabinoid CB1 receptor	85.78%	96.61%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	85.58%	95.50%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	83.42%	89.05%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.53%	100.00%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	80.81%	96.77%

Plants that contains it

• Aquilaria malaccensis
• Aquilaria sinensis

Cross-Links

• PubChem: 5321323
• NPASS: NPC69382
• LOTUS: LTS0266603
• wikiData: Q105091190