[3-Hydroxy-5-(2-hydroxytetradecyl)phenyl] acetate

Details

• Internal ID: fa6d0e86-2ee1-4473-8f88-1031fe348170
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols > Long-chain fatty alcohols
• IUPAC Name: [3-hydroxy-5-(2-hydroxytetradecyl)phenyl] acetate
• InChI: InChI=1S/C22H36O4/c1-3-4-5-6-7-8-9-10-11-12-13-20(24)14-19-15-21(25)17-22(16-19)26-18(2)23/h15-17,20,24-25H,3-14H2,1-2H3
• InChI Key: QHWJHYOFDSCFLI-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₃₆O₄
• Molecular Weight: 364.50 g/mol
• Exact Mass: 364.26135963 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 7.10
• Atomic LogP (AlogP): 5.53
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 14

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9920	99.20%
Caco-2	+	0.5810	58.10%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	-	0.8286	82.86%
Subcellular localzation	Mitochondria	0.8764	87.64%
OATP2B1 inhibitior	-	0.8557	85.57%
OATP1B1 inhibitior	+	0.9073	90.73%
OATP1B3 inhibitior	+	0.9048	90.48%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.7917	79.17%
P-glycoprotein inhibitior	-	0.5916	59.16%
P-glycoprotein substrate	-	0.6688	66.88%
CYP3A4 substrate	+	0.5235	52.35%
CYP2C9 substrate	-	0.6063	60.63%
CYP2D6 substrate	-	0.7909	79.09%
CYP3A4 inhibition	+	0.5269	52.69%
CYP2C9 inhibition	-	0.7993	79.93%
CYP2C19 inhibition	-	0.6390	63.90%
CYP2D6 inhibition	-	0.8634	86.34%
CYP1A2 inhibition	-	0.7179	71.79%
CYP2C8 inhibition	-	0.6503	65.03%
CYP inhibitory promiscuity	-	0.8227	82.27%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.7827	78.27%
Carcinogenicity (trinary)	Non-required	0.7078	70.78%
Eye corrosion	-	0.9843	98.43%
Eye irritation	-	0.7030	70.30%
Skin irritation	-	0.7372	73.72%
Skin corrosion	-	0.8963	89.63%
Ames mutagenesis	-	0.8400	84.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6469	64.69%
Micronuclear	-	0.9500	95.00%
Hepatotoxicity	-	0.5114	51.14%
skin sensitisation	-	0.7472	74.72%
Respiratory toxicity	-	0.6000	60.00%
Reproductive toxicity	+	0.5372	53.72%
Mitochondrial toxicity	+	0.6750	67.50%
Nephrotoxicity	+	0.7308	73.08%
Acute Oral Toxicity (c)	III	0.5476	54.76%
Estrogen receptor binding	+	0.7043	70.43%
Androgen receptor binding	+	0.5761	57.61%
Thyroid receptor binding	-	0.5464	54.64%
Glucocorticoid receptor binding	+	0.6272	62.72%
Aromatase binding	-	0.6260	62.60%
PPAR gamma	+	0.7567	75.67%
Honey bee toxicity	-	0.8743	87.43%
Biodegradation	-	0.5500	55.00%
Crustacea aquatic toxicity	+	0.7073	70.73%
Fish aquatic toxicity	+	0.9916	99.16%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.23%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	98.30%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.40%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.76%	91.11%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	95.44%	92.08%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	93.73%	97.29%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.72%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	91.67%	94.73%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	88.24%	92.68%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	87.39%	96.95%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	86.21%	95.89%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	83.38%	100.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.79%	93.56%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	81.75%	95.17%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	81.67%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163054536
• LOTUS: LTS0022698
• wikiData: Q105221177