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2-[2,3-bis[[(E)-nonadec-9-enoyl]oxy]propoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium

Table of Contents

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 6a539f7f-4dbc-40f0-a9e2-5c8fa7a9ffa2
Taxonomy Lipids and lipid-like molecules > Glycerophospholipids > Glycerophosphocholines > Phosphatidylcholines
IUPAC Name 2-[2,3-bis[[(E)-nonadec-9-enoyl]oxy]propoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILES (Canonical) CCCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCCCCCCCCC
SMILES (Isomeric) CCCCCCCCC/C=C/CCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C/CCCCCCCCC
InChI InChI=1S/C46H88NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-45(48)52-42-44(43-54-56(50,51)53-41-40-47(3,4)5)55-46(49)39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h22-25,44H,6-21,26-43H2,1-5H3/p+1/b24-22+,25-23+
InChI Key HJYITXYOCDILBF-BQASJOSNSA-O
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C46H89NO8P+
Molecular Weight 815.20 g/mol
Exact Mass 814.63258079 g/mol
Topological Polar Surface Area (TPSA) 108.00 Ų
XlogP 14.90
Atomic LogP (AlogP) 13.14
H-Bond Acceptor 7
H-Bond Donor 1
Rotatable Bonds 42

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[2,3-bis[[(E)-nonadec-9-enoyl]oxy]propoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.9450 94.50%
Caco-2 - 0.8382 83.82%
Blood Brain Barrier + 0.6500 65.00%
Human oral bioavailability - 0.8429 84.29%
Subcellular localzation Plasma membrane 0.6306 63.06%
OATP2B1 inhibitior - 0.5687 56.87%
OATP1B1 inhibitior + 0.8479 84.79%
OATP1B3 inhibitior + 0.9365 93.65%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.9747 97.47%
P-glycoprotein inhibitior + 0.7335 73.35%
P-glycoprotein substrate - 0.6313 63.13%
CYP3A4 substrate + 0.6135 61.35%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8340 83.40%
CYP3A4 inhibition - 0.7849 78.49%
CYP2C9 inhibition - 0.8320 83.20%
CYP2C19 inhibition - 0.7545 75.45%
CYP2D6 inhibition - 0.8948 89.48%
CYP1A2 inhibition - 0.8388 83.88%
CYP2C8 inhibition + 0.5058 50.58%
CYP inhibitory promiscuity - 0.9665 96.65%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.6500 65.00%
Carcinogenicity (trinary) Non-required 0.5510 55.10%
Eye corrosion - 0.9272 92.72%
Eye irritation - 0.8873 88.73%
Skin irritation - 0.7747 77.47%
Skin corrosion - 0.8988 89.88%
Ames mutagenesis - 0.5600 56.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3811 38.11%
Micronuclear - 0.5800 58.00%
Hepatotoxicity - 0.7967 79.67%
skin sensitisation - 0.7984 79.84%
Respiratory toxicity + 0.5333 53.33%
Reproductive toxicity - 0.7111 71.11%
Mitochondrial toxicity + 0.8250 82.50%
Nephrotoxicity + 0.4880 48.80%
Acute Oral Toxicity (c) III 0.4336 43.36%
Estrogen receptor binding + 0.7852 78.52%
Androgen receptor binding - 0.7196 71.96%
Thyroid receptor binding - 0.5215 52.15%
Glucocorticoid receptor binding + 0.6272 62.72%
Aromatase binding + 0.5578 55.78%
PPAR gamma + 0.6072 60.72%
Honey bee toxicity - 0.8359 83.59%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.8124 81.24%
Fish aquatic toxicity + 0.8530 85.30%

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
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 99.03% 95.17%
CHEMBL3060 Q9Y345 Glycine transporter 2 98.85% 99.17%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 98.49% 97.29%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.83% 96.09%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 95.78% 92.86%
CHEMBL2581 P07339 Cathepsin D 95.15% 98.95%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 93.34% 85.94%
CHEMBL5255 O00206 Toll-like receptor 4 93.07% 92.50%
CHEMBL3230 O95977 Sphingosine 1-phosphate receptor Edg-6 91.84% 94.01%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 90.57% 92.08%
CHEMBL299 P17252 Protein kinase C alpha 89.51% 98.03%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 89.25% 100.00%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 88.46% 96.95%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 87.86% 94.33%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 85.07% 91.71%
CHEMBL1781 P11387 DNA topoisomerase I 84.94% 97.00%
CHEMBL3401 O75469 Pregnane X receptor 84.88% 94.73%
CHEMBL221 P23219 Cyclooxygenase-1 84.49% 90.17%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 83.88% 91.81%
CHEMBL1075162 Q13304 Uracil nucleotide/cysteinyl leukotriene receptor 83.74% 80.33%
CHEMBL340 P08684 Cytochrome P450 3A4 82.93% 91.19%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 82.90% 93.03%
CHEMBL1907 P15144 Aminopeptidase N 81.98% 93.31%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 81.36% 89.34%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 81.05% 96.00%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.62% 96.90%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.56% 93.56%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 80.51% 96.00%
CHEMBL3975 P09467 Fructose-1,6-bisphosphatase 80.48% 92.95%

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.
Mucuna pruriens
Zea mays

Cross-Links

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PubChem 6850739
LOTUS LTS0223825
wikiData Q104397491