1-(2-Hydroxypropan-2-yl)-4,8-dimethylspiro[4.5]dec-8-en-4-ol

Details

• Internal ID: 10868664-4e20-4e09-8f7c-7abac5c87912
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Tertiary alcohols
• IUPAC Name: 1-(2-hydroxypropan-2-yl)-4,8-dimethylspiro[4.5]dec-8-en-4-ol
• InChI: InChI=1S/C15H26O2/c1-11-5-9-15(10-6-11)12(13(2,3)16)7-8-14(15,4)17/h5,12,16-17H,6-10H2,1-4H3
• InChI Key: LZBYJSPEFVYKOU-UHFFFAOYSA-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: 2.00
• Atomic LogP (AlogP): 3.03
• 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	+	0.9956	99.56%
Caco-2	+	0.8627	86.27%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	+	0.7286	72.86%
Subcellular localzation	Mitochondria	0.4777	47.77%
OATP2B1 inhibitior	-	0.8457	84.57%
OATP1B1 inhibitior	+	0.9537	95.37%
OATP1B3 inhibitior	+	0.9407	94.07%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	-	0.6678	66.78%
P-glycoprotein inhibitior	-	0.9620	96.20%
P-glycoprotein substrate	-	0.8661	86.61%
CYP3A4 substrate	+	0.5499	54.99%
CYP2C9 substrate	-	0.5618	56.18%
CYP2D6 substrate	-	0.7768	77.68%
CYP3A4 inhibition	-	0.8876	88.76%
CYP2C9 inhibition	-	0.8549	85.49%
CYP2C19 inhibition	-	0.8152	81.52%
CYP2D6 inhibition	-	0.9422	94.22%
CYP1A2 inhibition	-	0.8061	80.61%
CYP2C8 inhibition	-	0.6369	63.69%
CYP inhibitory promiscuity	-	0.8502	85.02%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9000	90.00%
Carcinogenicity (trinary)	Non-required	0.5578	55.78%
Eye corrosion	-	0.9725	97.25%
Eye irritation	-	0.5177	51.77%
Skin irritation	+	0.6686	66.86%
Skin corrosion	-	0.9682	96.82%
Ames mutagenesis	-	0.8670	86.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.4448	44.48%
Micronuclear	-	0.9900	99.00%
Hepatotoxicity	+	0.5537	55.37%
skin sensitisation	+	0.7045	70.45%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	+	0.6667	66.67%
Mitochondrial toxicity	+	0.7875	78.75%
Nephrotoxicity	-	0.7781	77.81%
Acute Oral Toxicity (c)	III	0.7879	78.79%
Estrogen receptor binding	-	0.7145	71.45%
Androgen receptor binding	-	0.5529	55.29%
Thyroid receptor binding	-	0.5760	57.60%
Glucocorticoid receptor binding	-	0.6669	66.69%
Aromatase binding	-	0.6318	63.18%
PPAR gamma	-	0.7264	72.64%
Honey bee toxicity	-	0.9271	92.71%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	+	0.5600	56.00%
Fish aquatic toxicity	+	0.9380	93.80%

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	97.84%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.86%	91.11%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.57%	100.00%
CHEMBL1871	P10275	Androgen Receptor	87.41%	96.43%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.40%	95.56%
CHEMBL2996	Q05655	Protein kinase C delta	84.71%	97.79%
CHEMBL241	Q14432	Phosphodiesterase 3A	84.41%	92.94%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.96%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.75%	95.89%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.81%	96.09%
CHEMBL3192	Q9BY41	Histone deacetylase 8	81.27%	93.99%
CHEMBL2581	P07339	Cathepsin D	81.04%	98.95%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	80.28%	94.62%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	80.05%	90.93%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162959552
• LOTUS: LTS0116008
• wikiData: Q104171479