(1R,2R,5R,7R,8S)-7-(hydroxymethyl)-2,6,6-trimethyltricyclo[5.2.2.01,5]undecan-8-ol

Details

• Internal ID: 95b65ee1-c7b3-45a7-9288-42804ca3f8f5
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Cyclic alcohols and derivatives
• IUPAC Name: (1R,2R,5R,7R,8S)-7-(hydroxymethyl)-2,6,6-trimethyltricyclo[5.2.2.01,5]undecan-8-ol
• InChI: InChI=1S/C15H26O2/c1-10-4-5-11-13(2,3)15(9-16)7-6-14(10,11)8-12(15)17/h10-12,16-17H,4-9H2,1-3H3/t10-,11+,12+,14-,15-/m1/s1
• InChI Key: GDNYODZUJONCKY-CYHVGBIXSA-N
• Popularity: 2 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: 3.60
• Atomic LogP (AlogP): 2.58
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9902	99.02%
Caco-2	+	0.6675	66.75%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Lysosomes	0.5551	55.51%
OATP2B1 inhibitior	-	0.8514	85.14%
OATP1B1 inhibitior	+	0.9193	91.93%
OATP1B3 inhibitior	+	0.9172	91.72%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.7359	73.59%
BSEP inhibitior	-	0.8522	85.22%
P-glycoprotein inhibitior	-	0.9537	95.37%
P-glycoprotein substrate	-	0.8452	84.52%
CYP3A4 substrate	+	0.5490	54.90%
CYP2C9 substrate	-	0.6165	61.65%
CYP2D6 substrate	-	0.7143	71.43%
CYP3A4 inhibition	-	0.9404	94.04%
CYP2C9 inhibition	-	0.7303	73.03%
CYP2C19 inhibition	-	0.8378	83.78%
CYP2D6 inhibition	-	0.9522	95.22%
CYP1A2 inhibition	-	0.6076	60.76%
CYP2C8 inhibition	-	0.8803	88.03%
CYP inhibitory promiscuity	-	0.8337	83.37%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8900	89.00%
Carcinogenicity (trinary)	Non-required	0.6859	68.59%
Eye corrosion	-	0.9843	98.43%
Eye irritation	+	0.6085	60.85%
Skin irritation	-	0.6501	65.01%
Skin corrosion	-	0.9585	95.85%
Ames mutagenesis	-	0.7437	74.37%
Human Ether-a-go-go-Related Gene inhibition	-	0.6133	61.33%
Micronuclear	-	0.9800	98.00%
Hepatotoxicity	-	0.5032	50.32%
skin sensitisation	-	0.7455	74.55%
Respiratory toxicity	-	0.6222	62.22%
Reproductive toxicity	+	0.9222	92.22%
Mitochondrial toxicity	+	0.7625	76.25%
Nephrotoxicity	-	0.7223	72.23%
Acute Oral Toxicity (c)	III	0.7184	71.84%
Estrogen receptor binding	-	0.4785	47.85%
Androgen receptor binding	-	0.5000	50.00%
Thyroid receptor binding	-	0.6283	62.83%
Glucocorticoid receptor binding	-	0.6374	63.74%
Aromatase binding	-	0.5259	52.59%
PPAR gamma	-	0.7604	76.04%
Honey bee toxicity	-	0.8567	85.67%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.5000	50.00%
Fish aquatic toxicity	+	0.8634	86.34%

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	95.22%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.39%	96.09%
CHEMBL226	P30542	Adenosine A1 receptor	91.53%	95.93%
CHEMBL218	P21554	Cannabinoid CB1 receptor	89.48%	96.61%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	87.04%	96.38%
CHEMBL2996	Q05655	Protein kinase C delta	84.95%	97.79%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	84.49%	95.50%
CHEMBL2140	P48775	Tryptophan 2,3-dioxygenase	84.17%	98.46%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.06%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.04%	97.09%
CHEMBL4660	P28907	Lymphocyte differentiation antigen CD38	83.50%	95.27%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.07%	95.89%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.07%	94.45%
CHEMBL206	P03372	Estrogen receptor alpha	81.93%	97.64%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.51%	100.00%
CHEMBL2815	P04629	Nerve growth factor receptor Trk-A	80.91%	87.16%

Plants that contains it

• Juniperus virginiana var. silicicola

Cross-Links

• PubChem: 163001765
• LOTUS: LTS0026408
• wikiData: Q105006835