2,6,10,10-Tetramethyl-1-oxaspiro[4.5]decane-6,8-diol

Details

• Internal ID: 2b8976d8-7f7e-42f1-9ff5-4d58236d2d41
• Taxonomy: Organoheterocyclic compounds > Tetrahydrofurans
• IUPAC Name: 2,6,10,10-tetramethyl-1-oxaspiro[4.5]decane-6,8-diol
• SMILES (Canonical): CC1CCC2(O1)C(CC(CC2(C)O)O)(C)C
• SMILES (Isomeric): CC1CCC2(O1)C(CC(CC2(C)O)O)(C)C
• InChI: InChI=1S/C13H24O3/c1-9-5-6-13(16-9)11(2,3)7-10(14)8-12(13,4)15/h9-10,14-15H,5-8H2,1-4H3
• InChI Key: FVXKPFUGZQUEDM-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₂₄O₃
• Molecular Weight: 228.33 g/mol
• Exact Mass: 228.17254462 g/mol
• Topological Polar Surface Area (TPSA): 49.70 Ų
• XlogP: 1.50
• Atomic LogP (AlogP): 1.86
• H-Bond Acceptor: 3
• 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	+	0.9617	96.17%
Caco-2	+	0.7519	75.19%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	+	0.6857	68.57%
Subcellular localzation	Mitochondria	0.4870	48.70%
OATP2B1 inhibitior	-	0.8463	84.63%
OATP1B1 inhibitior	+	0.9471	94.71%
OATP1B3 inhibitior	+	0.9392	93.92%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	-	0.9334	93.34%
P-glycoprotein inhibitior	-	0.9542	95.42%
P-glycoprotein substrate	-	0.8554	85.54%
CYP3A4 substrate	+	0.5696	56.96%
CYP2C9 substrate	-	0.6124	61.24%
CYP2D6 substrate	-	0.7558	75.58%
CYP3A4 inhibition	-	0.9106	91.06%
CYP2C9 inhibition	-	0.7540	75.40%
CYP2C19 inhibition	-	0.7773	77.73%
CYP2D6 inhibition	-	0.9468	94.68%
CYP1A2 inhibition	-	0.7622	76.22%
CYP2C8 inhibition	-	0.9495	94.95%
CYP inhibitory promiscuity	-	0.9322	93.22%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.6188	61.88%
Eye corrosion	-	0.9683	96.83%
Eye irritation	-	0.6907	69.07%
Skin irritation	-	0.5778	57.78%
Skin corrosion	-	0.8929	89.29%
Ames mutagenesis	-	0.6700	67.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6120	61.20%
Micronuclear	-	0.9500	95.00%
Hepatotoxicity	-	0.5000	50.00%
skin sensitisation	-	0.7057	70.57%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	+	0.5222	52.22%
Mitochondrial toxicity	+	0.7875	78.75%
Nephrotoxicity	-	0.5932	59.32%
Acute Oral Toxicity (c)	III	0.6320	63.20%
Estrogen receptor binding	-	0.6272	62.72%
Androgen receptor binding	+	0.6097	60.97%
Thyroid receptor binding	-	0.5742	57.42%
Glucocorticoid receptor binding	-	0.6840	68.40%
Aromatase binding	-	0.5647	56.47%
PPAR gamma	-	0.7390	73.90%
Honey bee toxicity	-	0.8768	87.68%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.5500	55.00%
Fish aquatic toxicity	+	0.6601	66.01%

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	93.02%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.15%	97.25%
CHEMBL226	P30542	Adenosine A1 receptor	90.11%	95.93%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.11%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.57%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.92%	91.11%
CHEMBL1937	Q92769	Histone deacetylase 2	82.80%	94.75%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.79%	95.89%
CHEMBL218	P21554	Cannabinoid CB1 receptor	82.19%	96.61%
CHEMBL259	P32245	Melanocortin receptor 4	80.84%	95.38%
CHEMBL221	P23219	Cyclooxygenase-1	80.75%	90.17%
CHEMBL1871	P10275	Androgen Receptor	80.61%	96.43%
CHEMBL2140	P48775	Tryptophan 2,3-dioxygenase	80.30%	98.46%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	80.22%	91.03%

Plants that contains it

• Tectona grandis

Cross-Links

• PubChem: 163050408
• LOTUS: LTS0143030
• wikiData: Q105002944