5,6,9-Trimethyltricyclo[6.2.2.01,6]dodecan-9-ol

Details

• Internal ID: 64791f86-ad74-4f70-80ce-529e550c6383
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Tertiary alcohols
• IUPAC Name: 5,6,9-trimethyltricyclo[6.2.2.01,6]dodecan-9-ol
• SMILES (Canonical): CC1CCCC23C1(CC(CC2)C(C3)(C)O)C
• SMILES (Isomeric): CC1CCCC23C1(CC(CC2)C(C3)(C)O)C
• InChI: InChI=1S/C15H26O/c1-11-5-4-7-15-8-6-12(9-13(11,15)2)14(3,16)10-15/h11-12,16H,4-10H2,1-3H3
• InChI Key: NOIYPYZTDMDJHQ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₆O
• Molecular Weight: 222.37 g/mol
• Exact Mass: 222.198365449 g/mol
• Topological Polar Surface Area (TPSA): 20.20 Ų
• XlogP: 4.20
• Atomic LogP (AlogP): 3.75
• H-Bond Acceptor: 1
• 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	+	0.9964	99.64%
Caco-2	+	0.8501	85.01%
Blood Brain Barrier	+	0.8750	87.50%
Human oral bioavailability	+	0.6286	62.86%
Subcellular localzation	Lysosomes	0.5378	53.78%
OATP2B1 inhibitior	-	0.8451	84.51%
OATP1B1 inhibitior	+	0.9486	94.86%
OATP1B3 inhibitior	+	0.9606	96.06%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.5750	57.50%
BSEP inhibitior	-	0.8753	87.53%
P-glycoprotein inhibitior	-	0.9524	95.24%
P-glycoprotein substrate	-	0.9059	90.59%
CYP3A4 substrate	+	0.5526	55.26%
CYP2C9 substrate	+	0.6165	61.65%
CYP2D6 substrate	-	0.7496	74.96%
CYP3A4 inhibition	-	0.8582	85.82%
CYP2C9 inhibition	-	0.6609	66.09%
CYP2C19 inhibition	-	0.8289	82.89%
CYP2D6 inhibition	-	0.9683	96.83%
CYP1A2 inhibition	+	0.5178	51.78%
CYP2C8 inhibition	-	0.8588	85.88%
CYP inhibitory promiscuity	-	0.9503	95.03%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8500	85.00%
Carcinogenicity (trinary)	Non-required	0.6197	61.97%
Eye corrosion	-	0.9592	95.92%
Eye irritation	+	0.8762	87.62%
Skin irritation	+	0.7340	73.40%
Skin corrosion	-	0.8176	81.76%
Ames mutagenesis	-	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6341	63.41%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	-	0.6415	64.15%
skin sensitisation	+	0.5761	57.61%
Respiratory toxicity	-	0.6222	62.22%
Reproductive toxicity	+	0.8222	82.22%
Mitochondrial toxicity	+	0.6125	61.25%
Nephrotoxicity	-	0.6584	65.84%
Acute Oral Toxicity (c)	III	0.8541	85.41%
Estrogen receptor binding	-	0.6693	66.93%
Androgen receptor binding	-	0.5393	53.93%
Thyroid receptor binding	-	0.5723	57.23%
Glucocorticoid receptor binding	-	0.7003	70.03%
Aromatase binding	+	0.5281	52.81%
PPAR gamma	-	0.8535	85.35%
Honey bee toxicity	-	0.9282	92.82%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	+	0.5200	52.00%
Fish aquatic toxicity	+	0.9353	93.53%

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	97.02%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.56%	96.09%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	88.54%	82.69%
CHEMBL206	P03372	Estrogen receptor alpha	87.59%	97.64%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.10%	97.09%
CHEMBL218	P21554	Cannabinoid CB1 receptor	86.34%	96.61%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.50%	100.00%
CHEMBL259	P32245	Melanocortin receptor 4	84.23%	95.38%
CHEMBL241	Q14432	Phosphodiesterase 3A	84.09%	92.94%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	83.70%	91.11%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	81.29%	91.03%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	80.43%	89.05%

Plants that contains it

• Litsea umbellata

Cross-Links

• PubChem: 163088355
• LOTUS: LTS0228041
• wikiData: Q105182597