1-(3,4-Dihydroxyphenyl)hexadecan-5-one

Details

• Internal ID: a71e0dea-051a-4e09-9600-aeff28b6199b
• Taxonomy: Benzenoids > Phenols > Benzenediols > Catechols
• IUPAC Name: 1-(3,4-dihydroxyphenyl)hexadecan-5-one
• InChI: InChI=1S/C22H36O3/c1-2-3-4-5-6-7-8-9-10-14-20(23)15-12-11-13-19-16-17-21(24)22(25)18-19/h16-18,24-25H,2-15H2,1H3
• InChI Key: KXLQRFSBZXWYSE-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₃₆O₃
• Molecular Weight: 348.50 g/mol
• Exact Mass: 348.26644501 g/mol
• Topological Polar Surface Area (TPSA): 57.50 Ų
• XlogP: 7.10
• Atomic LogP (AlogP): 6.30
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 15

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9905	99.05%
Caco-2	+	0.5000	50.00%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	-	0.7714	77.14%
Subcellular localzation	Mitochondria	0.9009	90.09%
OATP2B1 inhibitior	-	0.8556	85.56%
OATP1B1 inhibitior	+	0.9152	91.52%
OATP1B3 inhibitior	+	0.9548	95.48%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.4581	45.81%
P-glycoprotein inhibitior	-	0.6557	65.57%
P-glycoprotein substrate	-	0.7625	76.25%
CYP3A4 substrate	-	0.5720	57.20%
CYP2C9 substrate	-	0.5963	59.63%
CYP2D6 substrate	-	0.7139	71.39%
CYP3A4 inhibition	-	0.7573	75.73%
CYP2C9 inhibition	-	0.7559	75.59%
CYP2C19 inhibition	-	0.5774	57.74%
CYP2D6 inhibition	-	0.8438	84.38%
CYP1A2 inhibition	+	0.5728	57.28%
CYP2C8 inhibition	+	0.5535	55.35%
CYP inhibitory promiscuity	-	0.8086	80.86%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.7723	77.23%
Carcinogenicity (trinary)	Non-required	0.6470	64.70%
Eye corrosion	-	0.9032	90.32%
Eye irritation	+	0.7075	70.75%
Skin irritation	+	0.6346	63.46%
Skin corrosion	-	0.6350	63.50%
Ames mutagenesis	-	0.8600	86.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7726	77.26%
Micronuclear	-	0.9500	95.00%
Hepatotoxicity	-	0.6227	62.27%
skin sensitisation	+	0.7069	70.69%
Respiratory toxicity	-	0.6111	61.11%
Reproductive toxicity	-	0.5893	58.93%
Mitochondrial toxicity	-	0.7500	75.00%
Nephrotoxicity	-	0.7312	73.12%
Acute Oral Toxicity (c)	III	0.7157	71.57%
Estrogen receptor binding	+	0.8524	85.24%
Androgen receptor binding	+	0.6798	67.98%
Thyroid receptor binding	+	0.6995	69.95%
Glucocorticoid receptor binding	+	0.5607	56.07%
Aromatase binding	-	0.5112	51.12%
PPAR gamma	+	0.7699	76.99%
Honey bee toxicity	-	0.9733	97.33%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	+	0.8584	85.84%
Fish aquatic toxicity	+	0.9907	99.07%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	97.95%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.49%	91.11%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	96.66%	92.08%
CHEMBL3060	Q9Y345	Glycine transporter 2	95.82%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.94%	96.09%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	90.98%	95.17%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	88.46%	96.95%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	87.55%	100.00%
CHEMBL3401	O75469	Pregnane X receptor	86.86%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.83%	86.33%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.44%	90.71%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.03%	94.45%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	83.96%	97.29%
CHEMBL1951	P21397	Monoamine oxidase A	81.57%	91.49%
CHEMBL3004	P33527	Multidrug resistance-associated protein 1	80.62%	96.37%
CHEMBL3492	P49721	Proteasome Macropain subunit	80.43%	90.24%

Plants that contains it

• Capitanopsis albida

Cross-Links

• PubChem: 86170136
• LOTUS: LTS0228524
• wikiData: Q105147387