8-Hydroxy-8-methyl-5-(propan-2-yl)non-6-en-2-one

Details

• Internal ID: dc96860b-f1ee-4f53-b13b-d50346b7da86
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Tertiary alcohols
• IUPAC Name: 8-hydroxy-8-methyl-5-propan-2-ylnon-6-en-2-one
• InChI: InChI=1S/C13H24O2/c1-10(2)12(7-6-11(3)14)8-9-13(4,5)15/h8-10,12,15H,6-7H2,1-5H3
• InChI Key: ONFMWCGMHFLYNV-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₂₄O₂
• Molecular Weight: 212.33 g/mol
• Exact Mass: 212.177630004 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 2.00
• Atomic LogP (AlogP): 2.95
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 6

Synonyms

• DTXSID20709427
• 8-Hydroxy-8-methyl-5-(propan-2-yl)non-6-en-2-one
• RefChem:312079
• DTXCID70660175
• 8-HYDROXY-5-ISOPROPYL-8-METHYL-NON-6-EN-2-ONE
• SCHEMBL10989550
• ONFMWCGMHFLYNV-UHFFFAOYSA-N
• 2-hydroxy-5-isopropyl-2-methyl-3-nonen-8-one

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9915	99.15%
Caco-2	+	0.7527	75.27%
Blood Brain Barrier	+	0.9750	97.50%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.5349	53.49%
OATP2B1 inhibitior	-	0.8561	85.61%
OATP1B1 inhibitior	+	0.9341	93.41%
OATP1B3 inhibitior	+	0.9304	93.04%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.8148	81.48%
P-glycoprotein inhibitior	-	0.9575	95.75%
P-glycoprotein substrate	-	0.8979	89.79%
CYP3A4 substrate	-	0.5837	58.37%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8335	83.35%
CYP3A4 inhibition	-	0.8779	87.79%
CYP2C9 inhibition	-	0.9150	91.50%
CYP2C19 inhibition	-	0.9026	90.26%
CYP2D6 inhibition	-	0.9387	93.87%
CYP1A2 inhibition	-	0.6036	60.36%
CYP2C8 inhibition	-	0.9718	97.18%
CYP inhibitory promiscuity	-	0.9231	92.31%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.5200	52.00%
Carcinogenicity (trinary)	Non-required	0.6859	68.59%
Eye corrosion	+	0.8467	84.67%
Eye irritation	+	0.7363	73.63%
Skin irritation	+	0.9193	91.93%
Skin corrosion	-	0.7843	78.43%
Ames mutagenesis	-	0.7800	78.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4780	47.80%
Micronuclear	-	0.9900	99.00%
Hepatotoxicity	-	0.5000	50.00%
skin sensitisation	+	0.9468	94.68%
Respiratory toxicity	-	0.7444	74.44%
Reproductive toxicity	-	0.9333	93.33%
Mitochondrial toxicity	-	0.8625	86.25%
Nephrotoxicity	+	0.5387	53.87%
Acute Oral Toxicity (c)	III	0.9066	90.66%
Estrogen receptor binding	-	0.8630	86.30%
Androgen receptor binding	-	0.9485	94.85%
Thyroid receptor binding	-	0.5168	51.68%
Glucocorticoid receptor binding	-	0.6693	66.93%
Aromatase binding	-	0.9083	90.83%
PPAR gamma	-	0.8384	83.84%
Honey bee toxicity	-	0.8454	84.54%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.7800	78.00%
Fish aquatic toxicity	-	0.5233	52.33%

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	96.39%	97.25%
CHEMBL2581	P07339	Cathepsin D	92.74%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.53%	96.09%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	87.32%	100.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.01%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	86.27%	94.73%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	86.26%	89.34%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	86.04%	85.14%
CHEMBL3359	P21462	Formyl peptide receptor 1	85.40%	93.56%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	81.11%	97.29%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	80.78%	91.11%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	80.20%	98.75%

Plants that contains it

• Nicotiana tabacum

Cross-Links

• PubChem: 54159176
• LOTUS: LTS0048141
• wikiData: Q82644359