[(2S)-2,3-dihydroxypropyl] (16S)-16-methyloctadecanoate

Details

• Internal ID: 3f71f7b9-e30e-4375-ba5a-e7c09f2287ec
• Taxonomy: Lipids and lipid-like molecules > Glycerolipids > Monoradylglycerols > Monoacylglycerols > 1-monoacylglycerols
• IUPAC Name: [(2S)-2,3-dihydroxypropyl] (16S)-16-methyloctadecanoate
• InChI: InChI=1S/C22H44O4/c1-3-20(2)16-14-12-10-8-6-4-5-7-9-11-13-15-17-22(25)26-19-21(24)18-23/h20-21,23-24H,3-19H2,1-2H3/t20-,21-/m0/s1
• InChI Key: PCPCDHQPMXLOJJ-SFTDATJTSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₄₄O₄
• Molecular Weight: 372.60 g/mol
• Exact Mass: 372.32395988 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 7.70
• Atomic LogP (AlogP): 5.39
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 19

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9243	92.43%
Caco-2	+	0.4912	49.12%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.8141	81.41%
OATP2B1 inhibitior	-	0.8499	84.99%
OATP1B1 inhibitior	+	0.9324	93.24%
OATP1B3 inhibitior	+	0.9378	93.78%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	-	0.6819	68.19%
P-glycoprotein inhibitior	-	0.7335	73.35%
P-glycoprotein substrate	-	0.8224	82.24%
CYP3A4 substrate	-	0.5200	52.00%
CYP2C9 substrate	-	0.7974	79.74%
CYP2D6 substrate	-	0.8616	86.16%
CYP3A4 inhibition	-	0.7773	77.73%
CYP2C9 inhibition	-	0.8824	88.24%
CYP2C19 inhibition	-	0.8846	88.46%
CYP2D6 inhibition	-	0.9109	91.09%
CYP1A2 inhibition	-	0.7318	73.18%
CYP2C8 inhibition	-	0.9591	95.91%
CYP inhibitory promiscuity	-	0.9627	96.27%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.7600	76.00%
Carcinogenicity (trinary)	Non-required	0.7306	73.06%
Eye corrosion	-	0.9853	98.53%
Eye irritation	+	0.6150	61.50%
Skin irritation	-	0.9391	93.91%
Skin corrosion	-	0.9815	98.15%
Ames mutagenesis	-	0.8600	86.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6230	62.30%
Micronuclear	-	0.9900	99.00%
Hepatotoxicity	+	0.6625	66.25%
skin sensitisation	-	0.9334	93.34%
Respiratory toxicity	-	0.5111	51.11%
Reproductive toxicity	-	0.9798	97.98%
Mitochondrial toxicity	-	0.5000	50.00%
Nephrotoxicity	-	0.7678	76.78%
Acute Oral Toxicity (c)	IV	0.5183	51.83%
Estrogen receptor binding	-	0.8454	84.54%
Androgen receptor binding	-	0.9218	92.18%
Thyroid receptor binding	+	0.5894	58.94%
Glucocorticoid receptor binding	-	0.6240	62.40%
Aromatase binding	-	0.7874	78.74%
PPAR gamma	-	0.6965	69.65%
Honey bee toxicity	-	0.9522	95.22%
Biodegradation	+	0.6750	67.50%
Crustacea aquatic toxicity	-	0.7445	74.45%
Fish aquatic toxicity	+	0.7617	76.17%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.39%	96.09%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	95.08%	97.29%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.84%	99.17%
CHEMBL2581	P07339	Cathepsin D	94.29%	98.95%
CHEMBL202	P00374	Dihydrofolate reductase	90.95%	89.92%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	87.10%	100.00%
CHEMBL2885	P07451	Carbonic anhydrase III	86.77%	87.45%
CHEMBL3359	P21462	Formyl peptide receptor 1	84.82%	93.56%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.44%	96.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	83.66%	100.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.67%	90.71%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	81.73%	92.86%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	80.58%	96.47%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	80.25%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162853397
• LOTUS: LTS0110474
• wikiData: Q105205905