6-(7-Hydroxy-6-methylheptan-2-yl)-3-methylcyclohex-2-en-1-ol

Details

• Internal ID: 8711cc8a-61eb-41be-b23a-9859c994cd79
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 6-(7-hydroxy-6-methylheptan-2-yl)-3-methylcyclohex-2-en-1-ol
• InChI: InChI=1S/C15H28O2/c1-11-7-8-14(15(17)9-11)13(3)6-4-5-12(2)10-16/h9,12-17H,4-8,10H2,1-3H3
• InChI Key: GEEPKSLYIJDCEN-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₈O₂
• Molecular Weight: 240.38 g/mol
• Exact Mass: 240.208930132 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 3.10
• Atomic LogP (AlogP): 3.14
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9907	99.07%
Caco-2	+	0.7882	78.82%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Mitochondria	0.6561	65.61%
OATP2B1 inhibitior	-	0.8507	85.07%
OATP1B1 inhibitior	+	0.9534	95.34%
OATP1B3 inhibitior	+	0.9253	92.53%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.5593	55.93%
BSEP inhibitior	-	0.7144	71.44%
P-glycoprotein inhibitior	-	0.9229	92.29%
P-glycoprotein substrate	-	0.7214	72.14%
CYP3A4 substrate	-	0.5159	51.59%
CYP2C9 substrate	-	0.8233	82.33%
CYP2D6 substrate	-	0.7384	73.84%
CYP3A4 inhibition	+	0.5432	54.32%
CYP2C9 inhibition	-	0.7217	72.17%
CYP2C19 inhibition	-	0.6895	68.95%
CYP2D6 inhibition	-	0.6906	69.06%
CYP1A2 inhibition	+	0.5195	51.95%
CYP2C8 inhibition	-	0.9553	95.53%
CYP inhibitory promiscuity	-	0.6367	63.67%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8828	88.28%
Carcinogenicity (trinary)	Non-required	0.6730	67.30%
Eye corrosion	-	0.9398	93.98%
Eye irritation	-	0.9385	93.85%
Skin irritation	-	0.7381	73.81%
Skin corrosion	-	0.9657	96.57%
Ames mutagenesis	-	0.8100	81.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5156	51.56%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	-	0.6375	63.75%
skin sensitisation	+	0.5861	58.61%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	+	0.5333	53.33%
Mitochondrial toxicity	-	0.6875	68.75%
Nephrotoxicity	-	0.6929	69.29%
Acute Oral Toxicity (c)	III	0.6831	68.31%
Estrogen receptor binding	-	0.5512	55.12%
Androgen receptor binding	-	0.6979	69.79%
Thyroid receptor binding	+	0.5949	59.49%
Glucocorticoid receptor binding	-	0.5086	50.86%
Aromatase binding	-	0.6226	62.26%
PPAR gamma	-	0.7269	72.69%
Honey bee toxicity	-	0.9715	97.15%
Biodegradation	+	0.5250	52.50%
Crustacea aquatic toxicity	-	0.6855	68.55%
Fish aquatic toxicity	+	0.9693	96.93%

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	94.71%	96.09%
CHEMBL2581	P07339	Cathepsin D	94.31%	98.95%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	88.35%	97.23%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.76%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.76%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.64%	100.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	85.67%	93.56%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.08%	95.89%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	84.02%	96.47%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.34%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.63%	95.56%
CHEMBL226	P30542	Adenosine A1 receptor	80.15%	95.93%

Plants that contains it

• Vittadinia cuneata

Cross-Links

• PubChem: 14138935
• LOTUS: LTS0094458
• wikiData: Q105007115