3-Hydroxy-2,8-dimethyl-1,7-dioxaspiro[5.5]undecane

Details

• Internal ID: 75538c32-9812-454a-b523-d1372c8841b6
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Ethers > Acetals > Ketals
• IUPAC Name: 2,8-dimethyl-1,7-dioxaspiro[5.5]undecan-3-ol
• SMILES (Canonical): CC1CCCC2(O1)CCC(C(O2)C)O
• SMILES (Isomeric): CC1CCCC2(O1)CCC(C(O2)C)O
• InChI: InChI=1S/C11H20O3/c1-8-4-3-6-11(13-8)7-5-10(12)9(2)14-11/h8-10,12H,3-7H2,1-2H3
• InChI Key: FHLZKMYUVAGRFB-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₂₀O₃
• Molecular Weight: 200.27 g/mol
• Exact Mass: 200.14124450 g/mol
• Topological Polar Surface Area (TPSA): 38.70 Ų
• XlogP: 1.50
• Atomic LogP (AlogP): 1.83
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

• SCHEMBL16161465
• CHEBI:168313
• LMPK09000029
• 2,8-dimethyl-1,7-dioxaspiro[5.5]undecan-3-ol
• (e,e,e)-2,8-dimethyl-1,7-dioxaspiro[5.5]undecan-3-ol

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9393	93.93%
Caco-2	+	0.8363	83.63%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.7169	71.69%
OATP2B1 inhibitior	-	0.8495	84.95%
OATP1B1 inhibitior	+	0.9178	91.78%
OATP1B3 inhibitior	+	0.9043	90.43%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	-	0.9273	92.73%
P-glycoprotein inhibitior	-	0.9596	95.96%
P-glycoprotein substrate	-	0.9103	91.03%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7647	76.47%
CYP3A4 inhibition	-	0.9528	95.28%
CYP2C9 inhibition	-	0.9633	96.33%
CYP2C19 inhibition	-	0.9398	93.98%
CYP2D6 inhibition	-	0.9646	96.46%
CYP1A2 inhibition	-	0.8827	88.27%
CYP2C8 inhibition	-	0.9478	94.78%
CYP inhibitory promiscuity	-	0.9936	99.36%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.6881	68.81%
Eye corrosion	-	0.9691	96.91%
Eye irritation	-	0.6722	67.22%
Skin irritation	-	0.5614	56.14%
Skin corrosion	-	0.8701	87.01%
Ames mutagenesis	-	0.7000	70.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7262	72.62%
Micronuclear	-	0.9100	91.00%
Hepatotoxicity	+	0.5679	56.79%
skin sensitisation	-	0.8079	80.79%
Respiratory toxicity	-	0.6556	65.56%
Reproductive toxicity	+	0.5530	55.30%
Mitochondrial toxicity	-	0.5750	57.50%
Nephrotoxicity	-	0.6823	68.23%
Acute Oral Toxicity (c)	III	0.6089	60.89%
Estrogen receptor binding	-	0.8285	82.85%
Androgen receptor binding	-	0.7958	79.58%
Thyroid receptor binding	-	0.5267	52.67%
Glucocorticoid receptor binding	-	0.6239	62.39%
Aromatase binding	-	0.7673	76.73%
PPAR gamma	-	0.7241	72.41%
Honey bee toxicity	-	0.9080	90.80%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.5300	53.00%
Fish aquatic toxicity	+	0.7773	77.73%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.97%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.69%	97.09%
CHEMBL218	P21554	Cannabinoid CB1 receptor	86.24%	96.61%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.94%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.45%	97.25%
CHEMBL259	P32245	Melanocortin receptor 4	84.09%	95.38%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	84.04%	95.58%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	82.71%	95.50%
CHEMBL241	Q14432	Phosphodiesterase 3A	82.59%	92.94%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.57%	94.45%
CHEMBL226	P30542	Adenosine A1 receptor	82.27%	95.93%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.43%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.20%	100.00%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	80.01%	93.04%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 14752691
• LOTUS: LTS0220829
• wikiData: Q104995326