Monolaurin

Details

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Internal ID ec46a213-970c-4002-9947-c6aeb9e5cb76
Taxonomy Lipids and lipid-like molecules > Glycerolipids > Monoradylglycerols > Monoacylglycerols > 1-monoacylglycerols
IUPAC Name 2,3-dihydroxypropyl dodecanoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C15H30O4/c1-2-3-4-5-6-7-8-9-10-11-15(18)19-13-14(17)12-16/h14,16-17H,2-13H2,1H3
InChI Key ARIWANIATODDMH-UHFFFAOYSA-N
Popularity 757 references in papers

Physical and Chemical Properties

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Molecular Formula C15H30O4
Molecular Weight 274.40 g/mol
Exact Mass 274.21440943 g/mol
Topological Polar Surface Area (TPSA) 66.80 Ų
XlogP 4.20
Atomic LogP (AlogP) 2.80
H-Bond Acceptor 4
H-Bond Donor 2
Rotatable Bonds 13

Synonyms

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2,3-Dihydroxypropyl dodecanoate
142-18-7
1-Monolaurin
Glyceryl monolaurate
Lauricidin
GLYCERYL LAURATE
1-Glyceryl laurate
Glycerol 1-laurate
27215-38-9
1-Monolauroyl-rac-glycerol
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Monolaurin

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 + 0.5000 50.00%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.7898 78.98%
OATP2B1 inhibitior - 0.8484 84.84%
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 - 0.5108 51.08%
P-glycoprotein inhibitior - 0.9194 91.94%
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 - 0.6000 60.00%
Carcinogenicity (binary) - 0.7800 78.00%
Carcinogenicity (trinary) Non-required 0.7095 70.95%
Eye corrosion - 0.9886 98.86%
Eye irritation + 0.5824 58.24%
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 - 0.4071 40.71%
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 - 0.8098 80.98%
Androgen receptor binding - 0.9373 93.73%
Thyroid receptor binding + 0.7377 73.77%
Glucocorticoid receptor binding - 0.5000 50.00%
Aromatase binding - 0.7981 79.81%
PPAR gamma - 0.7226 72.26%
Honey bee toxicity - 0.9718 97.18%
Biodegradation + 0.9000 90.00%
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.
Serenoa repens

Cross-Links

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PubChem 14871
LOTUS LTS0104875
wikiData Q2113676