2,2,6,8-Tetramethyltricyclo[5.3.1.03,8]undecane-3,5,10-triol

Details

• Internal ID: 2606d30f-cf93-4d5d-874c-f0997d113b41
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Tertiary alcohols
• IUPAC Name: 2,2,6,8-tetramethyltricyclo[5.3.1.03,8]undecane-3,5,10-triol
• SMILES (Canonical): CC1C2CC3C(CC2(C(C3(C)C)(CC1O)O)C)O
• SMILES (Isomeric): CC1C2CC3C(CC2(C(C3(C)C)(CC1O)O)C)O
• InChI: InChI=1S/C15H26O3/c1-8-9-5-10-12(17)6-14(9,4)15(18,7-11(8)16)13(10,2)3/h8-12,16-18H,5-7H2,1-4H3
• InChI Key: PURFKCJQQHPNET-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₆O₃
• Molecular Weight: 254.36 g/mol
• Exact Mass: 254.18819469 g/mol
• Topological Polar Surface Area (TPSA): 60.70 Ų
• XlogP: 1.70
• Atomic LogP (AlogP): 1.55
• H-Bond Acceptor: 3
• H-Bond Donor: 3
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9917	99.17%
Caco-2	-	0.6401	64.01%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Mitochondria	0.4996	49.96%
OATP2B1 inhibitior	-	0.8502	85.02%
OATP1B1 inhibitior	+	0.9517	95.17%
OATP1B3 inhibitior	+	0.9566	95.66%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.8687	86.87%
P-glycoprotein inhibitior	-	0.9326	93.26%
P-glycoprotein substrate	-	0.7461	74.61%
CYP3A4 substrate	+	0.5792	57.92%
CYP2C9 substrate	-	0.5716	57.16%
CYP2D6 substrate	-	0.7359	73.59%
CYP3A4 inhibition	-	0.8386	83.86%
CYP2C9 inhibition	-	0.7728	77.28%
CYP2C19 inhibition	-	0.7910	79.10%
CYP2D6 inhibition	-	0.9530	95.30%
CYP1A2 inhibition	-	0.7776	77.76%
CYP2C8 inhibition	-	0.9324	93.24%
CYP inhibitory promiscuity	-	0.9106	91.06%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8700	87.00%
Carcinogenicity (trinary)	Non-required	0.6274	62.74%
Eye corrosion	-	0.9839	98.39%
Eye irritation	-	0.6127	61.27%
Skin irritation	-	0.5641	56.41%
Skin corrosion	-	0.9138	91.38%
Ames mutagenesis	-	0.6800	68.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6701	67.01%
Micronuclear	-	0.8900	89.00%
Hepatotoxicity	+	0.5176	51.76%
skin sensitisation	-	0.6301	63.01%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	+	0.8222	82.22%
Mitochondrial toxicity	+	0.7000	70.00%
Nephrotoxicity	-	0.6942	69.42%
Acute Oral Toxicity (c)	III	0.4788	47.88%
Estrogen receptor binding	+	0.5501	55.01%
Androgen receptor binding	+	0.5774	57.74%
Thyroid receptor binding	-	0.5703	57.03%
Glucocorticoid receptor binding	-	0.6205	62.05%
Aromatase binding	-	0.6084	60.84%
PPAR gamma	-	0.7075	70.75%
Honey bee toxicity	-	0.6635	66.35%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.6200	62.00%
Fish aquatic toxicity	+	0.9654	96.54%

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	97.56%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.35%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.26%	85.14%
CHEMBL226	P30542	Adenosine A1 receptor	90.34%	95.93%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	89.90%	82.69%
CHEMBL206	P03372	Estrogen receptor alpha	85.94%	97.64%
CHEMBL4660	P28907	Lymphocyte differentiation antigen CD38	85.23%	95.27%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	84.75%	91.03%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.47%	100.00%
CHEMBL218	P21554	Cannabinoid CB1 receptor	83.25%	96.61%
CHEMBL1951	P21397	Monoamine oxidase A	82.46%	91.49%
CHEMBL299	P17252	Protein kinase C alpha	81.79%	98.03%
CHEMBL2996	Q05655	Protein kinase C delta	80.65%	97.79%

Plants that contains it

• Pogostemon cablin

Cross-Links

• PubChem: 163031567
• LOTUS: LTS0058467
• wikiData: Q105215238