2,6,10,10-Tetramethyl-1-oxaspiro[4.5]dec-6-en-8-ol

Details

• Internal ID: 33cc3c7c-52d4-46c8-bb9f-fe24d5d3e2c9
• Taxonomy: Organoheterocyclic compounds > Oxolanes
• IUPAC Name: 2,6,6,10-tetramethyl-1-oxaspiro[4.5]dec-9-en-8-ol
• SMILES (Canonical): CC1CCC2(O1)C(=CC(CC2(C)C)O)C
• SMILES (Isomeric): CC1CCC2(O1)C(=CC(CC2(C)C)O)C
• InChI: InChI=1S/C13H22O2/c1-9-7-11(14)8-12(3,4)13(9)6-5-10(2)15-13/h7,10-11,14H,5-6,8H2,1-4H3
• InChI Key: AVMRWEITZUAUJV-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₂₂O₂
• Molecular Weight: 210.31 g/mol
• Exact Mass: 210.161979940 g/mol
• Topological Polar Surface Area (TPSA): 29.50 Ų
• XlogP: 1.90
• Atomic LogP (AlogP): 2.66
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

• 116296-78-7
• 2,6,10,10-Tetramethyl-1-oxaspiro[4.5]dec-6-en-8-ol
• DTXSID90766502
• AVMRWEITZUAUJV-UHFFFAOYSA-N

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9953	99.53%
Caco-2	+	0.8716	87.16%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Lysosomes	0.4457	44.57%
OATP2B1 inhibitior	-	0.8487	84.87%
OATP1B1 inhibitior	+	0.8973	89.73%
OATP1B3 inhibitior	+	0.9524	95.24%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	-	0.8961	89.61%
P-glycoprotein inhibitior	-	0.9538	95.38%
P-glycoprotein substrate	-	0.8879	88.79%
CYP3A4 substrate	+	0.5574	55.74%
CYP2C9 substrate	-	0.8027	80.27%
CYP2D6 substrate	-	0.7451	74.51%
CYP3A4 inhibition	-	0.8145	81.45%
CYP2C9 inhibition	-	0.8910	89.10%
CYP2C19 inhibition	-	0.7458	74.58%
CYP2D6 inhibition	-	0.9392	93.92%
CYP1A2 inhibition	-	0.7606	76.06%
CYP2C8 inhibition	-	0.9364	93.64%
CYP inhibitory promiscuity	-	0.8926	89.26%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.5666	56.66%
Eye corrosion	-	0.9612	96.12%
Eye irritation	-	0.8057	80.57%
Skin irritation	+	0.6102	61.02%
Skin corrosion	-	0.9531	95.31%
Ames mutagenesis	-	0.6808	68.08%
Human Ether-a-go-go-Related Gene inhibition	-	0.5765	57.65%
Micronuclear	-	0.9600	96.00%
Hepatotoxicity	-	0.5445	54.45%
skin sensitisation	+	0.6626	66.26%
Respiratory toxicity	+	0.5778	57.78%
Reproductive toxicity	+	0.5444	54.44%
Mitochondrial toxicity	+	0.6000	60.00%
Nephrotoxicity	-	0.7448	74.48%
Acute Oral Toxicity (c)	III	0.7678	76.78%
Estrogen receptor binding	-	0.9160	91.60%
Androgen receptor binding	-	0.5316	53.16%
Thyroid receptor binding	-	0.7200	72.00%
Glucocorticoid receptor binding	-	0.7814	78.14%
Aromatase binding	-	0.8146	81.46%
PPAR gamma	-	0.7830	78.30%
Honey bee toxicity	-	0.9051	90.51%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	+	0.5800	58.00%
Fish aquatic toxicity	+	0.8436	84.36%

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	93.33%	96.09%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	90.29%	86.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.91%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.37%	100.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.17%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.99%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.72%	97.25%
CHEMBL4072	P07858	Cathepsin B	82.23%	93.67%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.14%	95.89%
CHEMBL1871	P10275	Androgen Receptor	81.00%	96.43%

Plants that contains it

• Vitis vinifera

Cross-Links

• PubChem: 71339001
• LOTUS: LTS0245670
• wikiData: Q105331222