(1R,2R,3R,4R,7S,8R)-4,8,11,11-tetramethyltricyclo[5.3.1.03,8]undecane-2,7-diol

Details

• Internal ID: b65e3b70-20b7-4c31-86a2-5a8ad38fceec
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Tertiary alcohols
• IUPAC Name: (1R,2R,3R,4R,7S,8R)-4,8,11,11-tetramethyltricyclo[5.3.1.03,8]undecane-2,7-diol
• SMILES (Canonical): CC1CCC2(C(C3CCC2(C1C3O)C)(C)C)O
• SMILES (Isomeric): C[C@@H]1CC[C@]2([C@]3([C@@H]1[C@@H]([C@@H](C2(C)C)CC3)O)C)O
• InChI: InChI=1S/C15H26O2/c1-9-5-8-15(17)13(2,3)10-6-7-14(15,4)11(9)12(10)16/h9-12,16-17H,5-8H2,1-4H3/t9-,10+,11+,12-,14-,15+/m1/s1
• InChI Key: SWPQNHOZMJNCGC-QANKYFMGSA-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): 40.50 Ų
• XlogP: 2.70
• Atomic LogP (AlogP): 2.58
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9967	99.67%
Caco-2	+	0.5706	57.06%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.6224	62.24%
OATP2B1 inhibitior	-	0.8472	84.72%
OATP1B1 inhibitior	+	0.9374	93.74%
OATP1B3 inhibitior	+	0.9703	97.03%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	-	0.8293	82.93%
P-glycoprotein inhibitior	-	0.9430	94.30%
P-glycoprotein substrate	-	0.8668	86.68%
CYP3A4 substrate	+	0.6337	63.37%
CYP2C9 substrate	-	0.5716	57.16%
CYP2D6 substrate	-	0.7359	73.59%
CYP3A4 inhibition	-	0.8949	89.49%
CYP2C9 inhibition	-	0.8823	88.23%
CYP2C19 inhibition	-	0.8620	86.20%
CYP2D6 inhibition	-	0.9677	96.77%
CYP1A2 inhibition	+	0.5070	50.70%
CYP2C8 inhibition	-	0.8503	85.03%
CYP inhibitory promiscuity	-	0.9204	92.04%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.8200	82.00%
Carcinogenicity (trinary)	Non-required	0.6638	66.38%
Eye corrosion	-	0.9720	97.20%
Eye irritation	-	0.4831	48.31%
Skin irritation	+	0.5320	53.20%
Skin corrosion	-	0.9381	93.81%
Ames mutagenesis	-	0.8500	85.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6195	61.95%
Micronuclear	-	0.9900	99.00%
Hepatotoxicity	-	0.5418	54.18%
skin sensitisation	+	0.5806	58.06%
Respiratory toxicity	+	0.6667	66.67%
Reproductive toxicity	+	0.8222	82.22%
Mitochondrial toxicity	+	0.6750	67.50%
Nephrotoxicity	-	0.7887	78.87%
Acute Oral Toxicity (c)	III	0.8818	88.18%
Estrogen receptor binding	-	0.5918	59.18%
Androgen receptor binding	+	0.7061	70.61%
Thyroid receptor binding	-	0.5694	56.94%
Glucocorticoid receptor binding	-	0.6874	68.74%
Aromatase binding	-	0.5794	57.94%
PPAR gamma	-	0.6947	69.47%
Honey bee toxicity	-	0.8370	83.70%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	+	0.5700	57.00%
Fish aquatic toxicity	+	0.9452	94.52%

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	96.83%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.77%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.32%	100.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	87.98%	92.94%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	83.67%	82.69%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	83.10%	89.05%
CHEMBL221	P23219	Cyclooxygenase-1	82.97%	90.17%
CHEMBL226	P30542	Adenosine A1 receptor	82.46%	95.93%
CHEMBL1871	P10275	Androgen Receptor	81.56%	96.43%
CHEMBL218	P21554	Cannabinoid CB1 receptor	81.36%	96.61%
CHEMBL259	P32245	Melanocortin receptor 4	80.97%	95.38%
CHEMBL206	P03372	Estrogen receptor alpha	80.18%	97.64%
CHEMBL4660	P28907	Lymphocyte differentiation antigen CD38	80.04%	95.27%

Plants that contains it

• Pogostemon cablin

Cross-Links

• PubChem: 163185485
• LOTUS: LTS0183422
• wikiData: Q105262804