5-(Hydroxymethyl)-1,9,9-trimethyl-10-oxatricyclo[6.2.2.02,6]dodecan-12-ol

Details

• Internal ID: 27e746ef-ffe8-4a48-835a-12cc654377be
• Taxonomy: Organoheterocyclic compounds > Oxepanes
• IUPAC Name: 5-(hydroxymethyl)-1,9,9-trimethyl-10-oxatricyclo[6.2.2.02,6]dodecan-12-ol
• InChI: InChI=1S/C15H26O3/c1-14(2)12-6-10-9(8-16)4-5-11(10)15(3,18-14)7-13(12)17/h9-13,16-17H,4-8H2,1-3H3
• InChI Key: QYJHNZNMWDPTQF-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): 49.70 Ų
• XlogP: 1.40
• Atomic LogP (AlogP): 1.96
• H-Bond Acceptor: 3
• 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	+	0.9774	97.74%
Caco-2	+	0.7405	74.05%
Blood Brain Barrier	+	0.7385	73.85%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Lysosomes	0.4963	49.63%
OATP2B1 inhibitior	-	0.8515	85.15%
OATP1B1 inhibitior	+	0.9096	90.96%
OATP1B3 inhibitior	+	0.9252	92.52%
MATE1 inhibitior	-	0.9812	98.12%
OCT2 inhibitior	-	0.7609	76.09%
BSEP inhibitior	-	0.9145	91.45%
P-glycoprotein inhibitior	-	0.9337	93.37%
P-glycoprotein substrate	-	0.7351	73.51%
CYP3A4 substrate	+	0.6121	61.21%
CYP2C9 substrate	-	0.8086	80.86%
CYP2D6 substrate	-	0.6987	69.87%
CYP3A4 inhibition	-	0.9325	93.25%
CYP2C9 inhibition	-	0.7539	75.39%
CYP2C19 inhibition	-	0.8383	83.83%
CYP2D6 inhibition	-	0.9498	94.98%
CYP1A2 inhibition	-	0.7635	76.35%
CYP2C8 inhibition	-	0.7912	79.12%
CYP inhibitory promiscuity	-	0.9540	95.40%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.6953	69.53%
Eye corrosion	-	0.9803	98.03%
Eye irritation	-	0.8446	84.46%
Skin irritation	-	0.8045	80.45%
Skin corrosion	-	0.9590	95.90%
Ames mutagenesis	-	0.7376	73.76%
Human Ether-a-go-go-Related Gene inhibition	-	0.6378	63.78%
Micronuclear	-	0.9200	92.00%
Hepatotoxicity	-	0.6926	69.26%
skin sensitisation	-	0.7877	78.77%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	+	0.6667	66.67%
Mitochondrial toxicity	+	0.6375	63.75%
Nephrotoxicity	+	0.5224	52.24%
Acute Oral Toxicity (c)	III	0.6232	62.32%
Estrogen receptor binding	-	0.4756	47.56%
Androgen receptor binding	+	0.5508	55.08%
Thyroid receptor binding	+	0.6494	64.94%
Glucocorticoid receptor binding	+	0.6664	66.64%
Aromatase binding	-	0.6020	60.20%
PPAR gamma	-	0.6202	62.02%
Honey bee toxicity	-	0.8680	86.80%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	-	0.5900	59.00%
Fish aquatic toxicity	-	0.5058	50.58%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.69%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	96.39%	97.09%
CHEMBL226	P30542	Adenosine A1 receptor	93.59%	95.93%
CHEMBL206	P03372	Estrogen receptor alpha	92.51%	97.64%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	92.31%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.05%	91.11%
CHEMBL2996	Q05655	Protein kinase C delta	91.58%	97.79%
CHEMBL218	P21554	Cannabinoid CB1 receptor	90.78%	96.61%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.60%	100.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	85.69%	92.94%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	83.46%	86.92%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	82.97%	95.50%
CHEMBL2140	P48775	Tryptophan 2,3-dioxygenase	81.42%	98.46%
CHEMBL253	P34972	Cannabinoid CB2 receptor	80.19%	97.25%

Plants that contains it

• Croton pulegiodorus

Cross-Links

• PubChem: 163015849
• LOTUS: LTS0011561
• wikiData: Q105230193