[1-(3,5-Dihydroxyphenyl)-7-hydroxy-8-oxotridecan-2-yl] acetate

Details

• Internal ID: 40d26ce1-079b-41b9-9e74-074dd61e5ad5
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohol esters
• IUPAC Name: [1-(3,5-dihydroxyphenyl)-7-hydroxy-8-oxotridecan-2-yl] acetate
• InChI: InChI=1S/C21H32O6/c1-3-4-5-9-20(25)21(26)10-7-6-8-19(27-15(2)22)13-16-11-17(23)14-18(24)12-16/h11-12,14,19,21,23-24,26H,3-10,13H2,1-2H3
• InChI Key: QMJQLLLAVKGPQF-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₃₂O₆
• Molecular Weight: 380.50 g/mol
• Exact Mass: 380.21988874 g/mol
• Topological Polar Surface Area (TPSA): 104.00 Ų
• XlogP: 3.90
• Atomic LogP (AlogP): 3.64
• H-Bond Acceptor: 6
• H-Bond Donor: 3
• Rotatable Bonds: 13

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9508	95.08%
Caco-2	-	0.6033	60.33%
Blood Brain Barrier	-	0.7250	72.50%
Human oral bioavailability	-	0.8429	84.29%
Subcellular localzation	Mitochondria	0.8677	86.77%
OATP2B1 inhibitior	-	0.8581	85.81%
OATP1B1 inhibitior	+	0.8623	86.23%
OATP1B3 inhibitior	+	0.8878	88.78%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.6302	63.02%
P-glycoprotein inhibitior	-	0.5925	59.25%
P-glycoprotein substrate	-	0.5486	54.86%
CYP3A4 substrate	+	0.5509	55.09%
CYP2C9 substrate	-	0.6054	60.54%
CYP2D6 substrate	-	0.7922	79.22%
CYP3A4 inhibition	+	0.5856	58.56%
CYP2C9 inhibition	-	0.7806	78.06%
CYP2C19 inhibition	-	0.7136	71.36%
CYP2D6 inhibition	-	0.8630	86.30%
CYP1A2 inhibition	-	0.7980	79.80%
CYP2C8 inhibition	+	0.5186	51.86%
CYP inhibitory promiscuity	-	0.9141	91.41%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.8800	88.00%
Carcinogenicity (trinary)	Non-required	0.7395	73.95%
Eye corrosion	-	0.9857	98.57%
Eye irritation	-	0.9256	92.56%
Skin irritation	-	0.7276	72.76%
Skin corrosion	-	0.9100	91.00%
Ames mutagenesis	-	0.7500	75.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8487	84.87%
Micronuclear	-	0.9400	94.00%
Hepatotoxicity	-	0.5551	55.51%
skin sensitisation	-	0.8114	81.14%
Respiratory toxicity	-	0.5889	58.89%
Reproductive toxicity	+	0.5260	52.60%
Mitochondrial toxicity	+	0.7000	70.00%
Nephrotoxicity	+	0.5098	50.98%
Acute Oral Toxicity (c)	III	0.6048	60.48%
Estrogen receptor binding	+	0.8171	81.71%
Androgen receptor binding	+	0.5611	56.11%
Thyroid receptor binding	-	0.4895	48.95%
Glucocorticoid receptor binding	+	0.7405	74.05%
Aromatase binding	-	0.5635	56.35%
PPAR gamma	+	0.7293	72.93%
Honey bee toxicity	-	0.9253	92.53%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.6118	61.18%
Fish aquatic toxicity	+	0.9898	98.98%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	98.66%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	98.58%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.86%	96.09%
CHEMBL240	Q12809	HERG	93.57%	89.76%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.88%	94.45%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	90.42%	92.08%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.00%	91.11%
CHEMBL236	P41143	Delta opioid receptor	89.82%	99.35%
CHEMBL3401	O75469	Pregnane X receptor	89.37%	94.73%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	86.76%	97.21%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	85.79%	95.89%
CHEMBL3359	P21462	Formyl peptide receptor 1	85.16%	93.56%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	84.54%	97.29%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.68%	97.25%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	82.05%	100.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.18%	96.95%

Plants that contains it

• Ononis natrix

Cross-Links

• PubChem: 10667487
• LOTUS: LTS0157928
• wikiData: Q105224016