2,3-Dihydroxypropyl hexadecanoate

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

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Internal ID	c9393166-8a94-4a02-a228-7da0caeb415b
Taxonomy	Lipids and lipid-like molecules > Glycerolipids > Monoradylglycerols > Monoacylglycerols > 1-monoacylglycerols
IUPAC Name	2,3-dihydroxypropyl hexadecanoate
SMILES (Canonical)	CCCCCCCCCCCCCCCC(=O)OCC(CO)O
SMILES (Isomeric)	CCCCCCCCCCCCCCCC(=O)OCC(CO)O
InChI	InChI=1S/C19H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(22)23-17-18(21)16-20/h18,20-21H,2-17H2,1H3
InChI Key	QHZLMUACJMDIAE-UHFFFAOYSA-N
Popularity	1,237 references in papers

Physical and Chemical Properties

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Molecular Formula	C₁₉H₃₈O₄
Molecular Weight	330.50 g/mol
Exact Mass	330.27700969 g/mol
Topological Polar Surface Area (TPSA)	66.80 Å²
XlogP	6.30
Atomic LogP (AlogP)	4.36
H-Bond Acceptor	4
H-Bond Donor	2
Rotatable Bonds	17

Synonyms

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Monopalmitin

1-Monopalmitin

1-Palmitoyl-rac-glycerol

GLYCERYL PALMITATE

2,3-dihydroxypropyl hexadecanoate

1-Palmitoylglycerol

Glycerol 1-monopalmitate

Glycerol 1-palmitate

Glycerol 3-palmitate

19670-51-0

There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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3D Structure

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ADMET Properties (via admetSAR 2)

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Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9166	91.66%
Caco-2	+	0.4938	49.38%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	-	0.7286	72.86%
Subcellular localzation	Mitochondria	0.7898	78.98%
OATP2B1 inhibitior	-	0.8499	84.99%
OATP1B1 inhibitior	+	0.9259	92.59%
OATP1B3 inhibitior	+	0.9375	93.75%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	-	0.6122	61.22%
P-glycoprotein inhibitior	-	0.8458	84.58%
P-glycoprotein substrate	-	0.9060	90.60%
CYP3A4 substrate	-	0.5763	57.63%
CYP2C9 substrate	-	0.8086	80.86%
CYP2D6 substrate	-	0.8558	85.58%
CYP3A4 inhibition	-	0.8425	84.25%
CYP2C9 inhibition	-	0.8948	89.48%
CYP2C19 inhibition	-	0.8693	86.93%
CYP2D6 inhibition	-	0.9128	91.28%
CYP1A2 inhibition	-	0.6657	66.57%
CYP2C8 inhibition	-	0.9531	95.31%
CYP inhibitory promiscuity	-	0.9642	96.42%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.7800	78.00%
Carcinogenicity (trinary)	Non-required	0.7095	70.95%
Eye corrosion	-	0.9886	98.86%
Eye irritation	+	0.6221	62.21%
Skin irritation	-	0.9011	90.11%
Skin corrosion	-	0.9690	96.90%
Ames mutagenesis	-	0.9400	94.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4347	43.47%
Micronuclear	-	0.9900	99.00%
Hepatotoxicity	+	0.7875	78.75%
skin sensitisation	-	0.9447	94.47%
Respiratory toxicity	+	0.6444	64.44%
Reproductive toxicity	-	0.9889	98.89%
Mitochondrial toxicity	+	0.6625	66.25%
Nephrotoxicity	-	0.7111	71.11%
Acute Oral Toxicity (c)	IV	0.6566	65.66%
Estrogen receptor binding	-	0.8629	86.29%
Androgen receptor binding	-	0.9299	92.99%
Thyroid receptor binding	+	0.6288	62.88%
Glucocorticoid receptor binding	-	0.6168	61.68%
Aromatase binding	-	0.8484	84.84%
PPAR gamma	-	0.7561	75.61%
Honey bee toxicity	-	0.9718	97.18%
Biodegradation	+	0.8250	82.50%
Crustacea aquatic toxicity	+	0.5439	54.39%
Fish aquatic toxicity	+	0.7344	73.44%

Targets

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Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
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	97.01%	96.09%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	96.96%	97.29%
CHEMBL3060	Q9Y345	Glycine transporter 2	96.79%	99.17%
CHEMBL230	P35354	Cyclooxygenase-2	95.56%	89.63%
CHEMBL2581	P07339	Cathepsin D	95.13%	98.95%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	93.25%	85.94%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	91.99%	92.86%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	88.27%	92.08%
CHEMBL299	P17252	Protein kinase C alpha	87.70%	98.03%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	86.52%	100.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.70%	97.25%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	84.30%	91.81%
CHEMBL2885	P07451	Carbonic anhydrase III	84.26%	87.45%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.87%	100.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.68%	96.95%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.48%	93.56%
CHEMBL340	P08684	Cytochrome P450 3A4	82.01%	91.19%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	81.23%	100.00%
CHEMBL5255	O00206	Toll-like receptor 4	80.59%	92.50%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.57%	94.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.25%	96.00%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.

Abelmoschus manihot

Aconitum carmichaelii

Acorus calamus

Actaea racemosa

Adenocaulon himalaicum

Albizia julibrissin

Asparagus officinalis

Astragalus trimestris

Camellia sinensis

Changium smyrnioides

Clerodendrum trichotomum

Dendrobium thyrsiflorum