[(2R)-2-hydroxy-3-(3-methylbutoxy)propyl] (E)-octadec-2-enoate

Details

• Internal ID: a1ca8e59-4628-4fc0-85b2-a17a6a9c8669
• Taxonomy: Lipids and lipid-like molecules > Glycerolipids > Diradylglycerols > 1-alkyl,3-acylglycerols
• IUPAC Name: [(2R)-2-hydroxy-3-(3-methylbutoxy)propyl] (E)-octadec-2-enoate
• SMILES (Canonical): CCCCCCCCCCCCCCCC=CC(=O)OCC(COCCC(C)C)O
• SMILES (Isomeric): CCCCCCCCCCCCCCC/C=C/C(=O)OC[C@@H](COCCC(C)C)O
• InChI: InChI=1S/C26H50O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26(28)30-23-25(27)22-29-21-20-24(2)3/h18-19,24-25,27H,4-17,20-23H2,1-3H3/b19-18+/t25-/m1/s1
• InChI Key: HLPZZZJXJPXFIM-GKUCLKHTSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₆H₅₀O₄
• Molecular Weight: 426.70 g/mol
• Exact Mass: 426.37091007 g/mol
• Topological Polar Surface Area (TPSA): 55.80 Ų
• XlogP: 9.30
• Atomic LogP (AlogP): 6.99
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 22

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9531	95.31%
Caco-2	-	0.5984	59.84%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	-	0.7429	74.29%
Subcellular localzation	Mitochondria	0.6708	67.08%
OATP2B1 inhibitior	-	0.8557	85.57%
OATP1B1 inhibitior	+	0.8745	87.45%
OATP1B3 inhibitior	+	0.9165	91.65%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	+	0.6808	68.08%
P-glycoprotein inhibitior	-	0.5190	51.90%
P-glycoprotein substrate	-	0.7889	78.89%
CYP3A4 substrate	+	0.5569	55.69%
CYP2C9 substrate	-	0.8119	81.19%
CYP2D6 substrate	-	0.8997	89.97%
CYP3A4 inhibition	-	0.8434	84.34%
CYP2C9 inhibition	-	0.8830	88.30%
CYP2C19 inhibition	-	0.8327	83.27%
CYP2D6 inhibition	-	0.9309	93.09%
CYP1A2 inhibition	-	0.8637	86.37%
CYP2C8 inhibition	-	0.8368	83.68%
CYP inhibitory promiscuity	-	0.9407	94.07%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.7000	70.00%
Carcinogenicity (trinary)	Non-required	0.6738	67.38%
Eye corrosion	-	0.8605	86.05%
Eye irritation	-	0.5604	56.04%
Skin irritation	-	0.6854	68.54%
Skin corrosion	-	0.9819	98.19%
Ames mutagenesis	-	0.9000	90.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3659	36.59%
Micronuclear	-	0.9500	95.00%
Hepatotoxicity	-	0.5698	56.98%
skin sensitisation	-	0.6154	61.54%
Respiratory toxicity	-	0.7667	76.67%
Reproductive toxicity	-	0.8941	89.41%
Mitochondrial toxicity	-	0.7375	73.75%
Nephrotoxicity	-	0.6623	66.23%
Acute Oral Toxicity (c)	III	0.5174	51.74%
Estrogen receptor binding	+	0.6051	60.51%
Androgen receptor binding	-	0.6292	62.92%
Thyroid receptor binding	-	0.5509	55.09%
Glucocorticoid receptor binding	-	0.5962	59.62%
Aromatase binding	-	0.6719	67.19%
PPAR gamma	+	0.6059	60.59%
Honey bee toxicity	-	0.9632	96.32%
Biodegradation	+	0.6250	62.50%
Crustacea aquatic toxicity	+	0.6215	62.15%
Fish aquatic toxicity	+	0.8980	89.80%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	97.93%	97.29%
CHEMBL3060	Q9Y345	Glycine transporter 2	97.03%	99.17%
CHEMBL230	P35354	Cyclooxygenase-2	96.79%	89.63%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.93%	96.09%
CHEMBL2581	P07339	Cathepsin D	95.77%	98.95%
CHEMBL3359	P21462	Formyl peptide receptor 1	92.87%	93.56%
CHEMBL221	P23219	Cyclooxygenase-1	92.40%	90.17%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	92.04%	89.34%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	91.23%	92.86%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	90.16%	85.94%
CHEMBL2885	P07451	Carbonic anhydrase III	90.05%	87.45%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.84%	94.45%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	87.51%	96.47%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	86.78%	96.95%
CHEMBL3401	O75469	Pregnane X receptor	86.46%	94.73%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	85.51%	100.00%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	85.41%	91.81%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	84.80%	100.00%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	84.30%	92.08%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.13%	96.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	83.28%	94.33%
CHEMBL1907	P15144	Aminopeptidase N	82.96%	93.31%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.66%	100.00%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	81.48%	95.71%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.92%	90.71%
CHEMBL2664	P23526	Adenosylhomocysteinase	80.04%	86.67%

Plants that contains it

• Punica granatum

Cross-Links

• PubChem: 163190958
• LOTUS: LTS0155328
• wikiData: Q105030260