Glyceryl monooleate

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	6530b237-ca30-4e78-a1b9-b2a79d7049d0
Taxonomy	Lipids and lipid-like molecules > Glycerolipids > Monoradylglycerols > Monoacylglycerols > 1-monoacylglycerols
IUPAC Name	2,3-dihydroxypropyl (Z)-octadec-9-enoate
SMILES (Canonical)	CCCCCCCCC=CCCCCCCCC(=O)OCC(CO)O
SMILES (Isomeric)	CCCCCCCC/C=C\CCCCCCCC(=O)OCC(CO)O
InChI	InChI=1S/C21H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h9-10,20,22-23H,2-8,11-19H2,1H3/b10-9-
InChI Key	RZRNAYUHWVFMIP-KTKRTIGZSA-N
Popularity	1,313 references in papers

Physical and Chemical Properties

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Molecular Formula	C₂₁H₄₀O₄
Molecular Weight	356.50 g/mol
Exact Mass	356.29265975 g/mol
Topological Polar Surface Area (TPSA)	66.80 Å²
XlogP	6.50
Atomic LogP (AlogP)	4.92
H-Bond Acceptor	4
H-Bond Donor	2
Rotatable Bonds	18

Synonyms

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111-03-5

Glyceryl monooleate

2,3-Dihydroxypropyl oleate

1-Monoolein

1-Oleoyl-rac-glycerol

1-Oleoylglycerol

Glycerol 1-monooleate

Glyceryl oleate

Glycerin 1-monooleate

1-Glyceryl oleate

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	+	0.9325	93.25%
Caco-2	-	0.5369	53.69%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	-	0.7000	70.00%
Subcellular localzation	Mitochondria	0.7531	75.31%
OATP2B1 inhibitior	-	0.8510	85.10%
OATP1B1 inhibitior	+	0.8317	83.17%
OATP1B3 inhibitior	+	0.9268	92.68%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	-	0.6876	68.76%
P-glycoprotein inhibitior	-	0.6765	67.65%
P-glycoprotein substrate	-	0.9040	90.40%
CYP3A4 substrate	-	0.5225	52.25%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8642	86.42%
CYP3A4 inhibition	-	0.7936	79.36%
CYP2C9 inhibition	-	0.8962	89.62%
CYP2C19 inhibition	-	0.8604	86.04%
CYP2D6 inhibition	-	0.9025	90.25%
CYP1A2 inhibition	-	0.6270	62.70%
CYP2C8 inhibition	-	0.9008	90.08%
CYP inhibitory promiscuity	-	0.9439	94.39%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.7800	78.00%
Carcinogenicity (trinary)	Non-required	0.7190	71.90%
Eye corrosion	-	0.9877	98.77%
Eye irritation	+	0.6156	61.56%
Skin irritation	-	0.8264	82.64%
Skin corrosion	-	0.9607	96.07%
Ames mutagenesis	-	0.9300	93.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4166	41.66%
Micronuclear	-	0.9900	99.00%
Hepatotoxicity	+	0.6375	63.75%
skin sensitisation	-	0.9170	91.70%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	-	0.9778	97.78%
Mitochondrial toxicity	+	0.6250	62.50%
Nephrotoxicity	-	0.8179	81.79%
Acute Oral Toxicity (c)	IV	0.6238	62.38%
Estrogen receptor binding	+	0.5388	53.88%
Androgen receptor binding	-	0.8938	89.38%
Thyroid receptor binding	+	0.5854	58.54%
Glucocorticoid receptor binding	-	0.5477	54.77%
Aromatase binding	-	0.8627	86.27%
PPAR gamma	-	0.5248	52.48%
Honey bee toxicity	-	0.9599	95.99%
Biodegradation	+	0.8500	85.00%
Crustacea aquatic toxicity	+	0.6189	61.89%
Fish aquatic toxicity	+	0.8677	86.77%

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
CHEMBL3060	Q9Y345	Glycine transporter 2	98.69%	99.17%
CHEMBL230	P35354	Cyclooxygenase-2	97.25%	89.63%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	97.17%	97.29%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.85%	96.09%
CHEMBL2581	P07339	Cathepsin D	95.64%	98.95%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	93.25%	85.94%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	91.98%	92.86%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	91.91%	92.08%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	87.88%	100.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	86.43%	96.95%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	85.26%	96.00%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	84.48%	91.81%
CHEMBL3359	P21462	Formyl peptide receptor 1	84.39%	93.56%
CHEMBL4227	P25090	Lipoxin A4 receptor	84.35%	100.00%
CHEMBL1781	P11387	DNA topoisomerase I	84.25%	97.00%
CHEMBL299	P17252	Protein kinase C alpha	83.94%	98.03%
CHEMBL340	P08684	Cytochrome P450 3A4	83.27%	91.19%
CHEMBL2885	P07451	Carbonic anhydrase III	82.45%	87.45%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.20%	94.33%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	81.85%	100.00%
CHEMBL5255	O00206	Toll-like receptor 4	81.48%	92.50%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.23%	94.45%

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.

Andrographis paniculata

Saposhnikovia divaricata

Senna tora