[1-(3,5-Dihydroxyphenyl)-8-oxotridecan-2-yl] acetate

Details

• Internal ID: 9c99abd7-5c1d-4b65-a851-f9ab800ce862
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohol esters
• IUPAC Name: [1-(3,5-dihydroxyphenyl)-8-oxotridecan-2-yl] acetate
• InChI: InChI=1S/C21H32O5/c1-3-4-6-9-18(23)10-7-5-8-11-21(26-16(2)22)14-17-12-19(24)15-20(25)13-17/h12-13,15,21,24-25H,3-11,14H2,1-2H3
• InChI Key: NKOQQNIPHFLJDL-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₃₂O₅
• Molecular Weight: 364.50 g/mol
• Exact Mass: 364.22497412 g/mol
• Topological Polar Surface Area (TPSA): 83.80 Ų
• XlogP: 4.60
• Atomic LogP (AlogP): 4.67
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 13

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9445	94.45%
Caco-2	+	0.5232	52.32%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	-	0.8429	84.29%
Subcellular localzation	Mitochondria	0.8770	87.70%
OATP2B1 inhibitior	-	0.8568	85.68%
OATP1B1 inhibitior	+	0.8890	88.90%
OATP1B3 inhibitior	+	0.9203	92.03%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.7318	73.18%
P-glycoprotein inhibitior	-	0.5198	51.98%
P-glycoprotein substrate	-	0.6518	65.18%
CYP3A4 substrate	+	0.5348	53.48%
CYP2C9 substrate	-	0.6075	60.75%
CYP2D6 substrate	-	0.8140	81.40%
CYP3A4 inhibition	+	0.7499	74.99%
CYP2C9 inhibition	-	0.6747	67.47%
CYP2C19 inhibition	-	0.5789	57.89%
CYP2D6 inhibition	-	0.7885	78.85%
CYP1A2 inhibition	-	0.7301	73.01%
CYP2C8 inhibition	+	0.5248	52.48%
CYP inhibitory promiscuity	-	0.7916	79.16%
UGT catelyzed	-	0.7000	70.00%
Carcinogenicity (binary)	-	0.8134	81.34%
Carcinogenicity (trinary)	Non-required	0.7613	76.13%
Eye corrosion	-	0.9748	97.48%
Eye irritation	-	0.8506	85.06%
Skin irritation	-	0.7965	79.65%
Skin corrosion	-	0.9074	90.74%
Ames mutagenesis	-	0.7700	77.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8865	88.65%
Micronuclear	-	0.9200	92.00%
Hepatotoxicity	+	0.5021	50.21%
skin sensitisation	-	0.8389	83.89%
Respiratory toxicity	-	0.7000	70.00%
Reproductive toxicity	+	0.5059	50.59%
Mitochondrial toxicity	-	0.5250	52.50%
Nephrotoxicity	+	0.6330	63.30%
Acute Oral Toxicity (c)	III	0.5662	56.62%
Estrogen receptor binding	+	0.7521	75.21%
Androgen receptor binding	-	0.5335	53.35%
Thyroid receptor binding	+	0.5511	55.11%
Glucocorticoid receptor binding	+	0.6983	69.83%
Aromatase binding	-	0.5866	58.66%
PPAR gamma	+	0.7723	77.23%
Honey bee toxicity	-	0.9298	92.98%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	+	0.8318	83.18%
Fish aquatic toxicity	+	0.9944	99.44%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3060	Q9Y345	Glycine transporter 2	98.79%	99.17%
CHEMBL2581	P07339	Cathepsin D	98.23%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.66%	96.09%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	94.13%	92.08%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.95%	91.11%
CHEMBL240	Q12809	HERG	92.63%	89.76%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.64%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	88.62%	94.73%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	86.70%	97.21%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	86.58%	95.17%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	86.54%	97.29%
CHEMBL3359	P21462	Formyl peptide receptor 1	86.02%	93.56%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	85.23%	96.95%
CHEMBL236	P41143	Delta opioid receptor	85.16%	99.35%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	83.95%	100.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.37%	95.89%
CHEMBL5255	O00206	Toll-like receptor 4	81.56%	92.50%
CHEMBL4040	P28482	MAP kinase ERK2	80.35%	83.82%

Plants that contains it

• Ononis natrix

Cross-Links

• PubChem: 10808776
• LOTUS: LTS0114985
• wikiData: Q105180689