2-[4-(Hydroxymethyl)phenyl]-6-methylheptan-2-ol

Details

• Internal ID: 178239ce-72a0-4616-ae34-bf5a46767df7
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 2-[4-(hydroxymethyl)phenyl]-6-methylheptan-2-ol
• InChI: InChI=1S/C15H24O2/c1-12(2)5-4-10-15(3,17)14-8-6-13(11-16)7-9-14/h6-9,12,16-17H,4-5,10-11H2,1-3H3
• InChI Key: VWMRQVRLVIZTJQ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄O₂
• Molecular Weight: 236.35 g/mol
• Exact Mass: 236.177630004 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 3.00
• Atomic LogP (AlogP): 3.21
• 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	+	0.9918	99.18%
Caco-2	+	0.9200	92.00%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.5653	56.53%
OATP2B1 inhibitior	-	0.8579	85.79%
OATP1B1 inhibitior	+	0.9238	92.38%
OATP1B3 inhibitior	+	0.9093	90.93%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.7455	74.55%
P-glycoprotein inhibitior	-	0.9600	96.00%
P-glycoprotein substrate	-	0.6568	65.68%
CYP3A4 substrate	-	0.6047	60.47%
CYP2C9 substrate	-	0.8110	81.10%
CYP2D6 substrate	-	0.7064	70.64%
CYP3A4 inhibition	-	0.6030	60.30%
CYP2C9 inhibition	-	0.7789	77.89%
CYP2C19 inhibition	-	0.8049	80.49%
CYP2D6 inhibition	-	0.8716	87.16%
CYP1A2 inhibition	-	0.6120	61.20%
CYP2C8 inhibition	-	0.9012	90.12%
CYP inhibitory promiscuity	-	0.7761	77.61%
UGT catelyzed	-	0.7000	70.00%
Carcinogenicity (binary)	-	0.7400	74.00%
Carcinogenicity (trinary)	Non-required	0.6814	68.14%
Eye corrosion	-	0.9147	91.47%
Eye irritation	+	0.6700	67.00%
Skin irritation	-	0.6176	61.76%
Skin corrosion	-	0.9405	94.05%
Ames mutagenesis	-	0.8037	80.37%
Human Ether-a-go-go-Related Gene inhibition	-	0.5311	53.11%
Micronuclear	-	0.9700	97.00%
Hepatotoxicity	-	0.6301	63.01%
skin sensitisation	+	0.8045	80.45%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	-	0.5667	56.67%
Mitochondrial toxicity	-	0.7125	71.25%
Nephrotoxicity	-	0.8157	81.57%
Acute Oral Toxicity (c)	III	0.7874	78.74%
Estrogen receptor binding	-	0.6409	64.09%
Androgen receptor binding	-	0.5566	55.66%
Thyroid receptor binding	+	0.7323	73.23%
Glucocorticoid receptor binding	-	0.6222	62.22%
Aromatase binding	-	0.5464	54.64%
PPAR gamma	-	0.6083	60.83%
Honey bee toxicity	-	0.9785	97.85%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	-	0.6755	67.55%
Fish aquatic toxicity	-	0.4739	47.39%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	98.08%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.23%	96.09%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	92.30%	97.29%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.69%	97.25%
CHEMBL2039	P27338	Monoamine oxidase B	88.59%	92.51%
CHEMBL2996	Q05655	Protein kinase C delta	86.84%	97.79%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.55%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	85.12%	94.73%
CHEMBL1907	P15144	Aminopeptidase N	84.22%	93.31%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.84%	93.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	81.76%	91.11%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	81.11%	100.00%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	80.96%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.75%	95.56%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139588138
• LOTUS: LTS0249470
• wikiData: Q104199853