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[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-13-methyltetradec-1-enoxy]propan-2-yl] 13-methyltetradecanoate

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 2bb8a811-5a37-499f-802c-03dbfc98fa73
Taxonomy Lipids and lipid-like molecules > Glycerophospholipids > Glycerophosphoethanolamines > 1-(1Z-alkenyl),2-acylglycerophosphoethanolamines
IUPAC Name [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-13-methyltetradec-1-enoxy]propan-2-yl] 13-methyltetradecanoate
SMILES (Canonical) CC(C)CCCCCCCCCCCC(=O)OC(COC=CCCCCCCCCCCC(C)C)COP(=O)(O)OCCN
SMILES (Isomeric) CC(C)CCCCCCCCCCCC(=O)O[C@H](CO/C=C\CCCCCCCCCCC(C)C)COP(=O)(O)OCCN
InChI InChI=1S/C35H70NO7P/c1-32(2)24-20-16-12-8-5-6-11-15-19-23-28-40-30-34(31-42-44(38,39)41-29-27-36)43-35(37)26-22-18-14-10-7-9-13-17-21-25-33(3)4/h23,28,32-34H,5-22,24-27,29-31,36H2,1-4H3,(H,38,39)/b28-23-/t34-/m1/s1
InChI Key WFCKUURGYDSXHH-ILIIBKBHSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C35H70NO7P
Molecular Weight 647.90 g/mol
Exact Mass 647.48899057 g/mol
Topological Polar Surface Area (TPSA) 117.00 Ų
XlogP 9.10
Atomic LogP (AlogP) 10.02
H-Bond Acceptor 7
H-Bond Donor 2
Rotatable Bonds 33

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-13-methyltetradec-1-enoxy]propan-2-yl] 13-methyltetradecanoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.4864 48.64%
Caco-2 - 0.8275 82.75%
Blood Brain Barrier + 0.5750 57.50%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.6289 62.89%
OATP2B1 inhibitior - 0.5676 56.76%
OATP1B1 inhibitior + 0.8956 89.56%
OATP1B3 inhibitior + 0.9366 93.66%
MATE1 inhibitior - 0.7600 76.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.8108 81.08%
P-glycoprotein inhibitior + 0.6918 69.18%
P-glycoprotein substrate + 0.5000 50.00%
CYP3A4 substrate + 0.5967 59.67%
CYP2C9 substrate - 0.6112 61.12%
CYP2D6 substrate - 0.8215 82.15%
CYP3A4 inhibition - 0.5332 53.32%
CYP2C9 inhibition - 0.8381 83.81%
CYP2C19 inhibition - 0.7575 75.75%
CYP2D6 inhibition - 0.8852 88.52%
CYP1A2 inhibition - 0.8229 82.29%
CYP2C8 inhibition - 0.6793 67.93%
CYP inhibitory promiscuity - 0.9549 95.49%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.6400 64.00%
Carcinogenicity (trinary) Non-required 0.5829 58.29%
Eye corrosion - 0.8569 85.69%
Eye irritation - 0.8628 86.28%
Skin irritation - 0.7728 77.28%
Skin corrosion - 0.8731 87.31%
Ames mutagenesis - 0.6400 64.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4360 43.60%
Micronuclear - 0.6200 62.00%
Hepatotoxicity - 0.6342 63.42%
skin sensitisation - 0.7549 75.49%
Respiratory toxicity + 0.6889 68.89%
Reproductive toxicity - 0.7667 76.67%
Mitochondrial toxicity + 0.7500 75.00%
Nephrotoxicity - 0.6575 65.75%
Acute Oral Toxicity (c) III 0.5689 56.89%
Estrogen receptor binding + 0.7182 71.82%
Androgen receptor binding - 0.5824 58.24%
Thyroid receptor binding - 0.4947 49.47%
Glucocorticoid receptor binding - 0.5474 54.74%
Aromatase binding + 0.5409 54.09%
PPAR gamma + 0.5970 59.70%
Honey bee toxicity - 0.7788 77.88%
Biodegradation - 0.6500 65.00%
Crustacea aquatic toxicity + 0.6524 65.24%
Fish aquatic toxicity + 0.8019 80.19%

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
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 98.27% 97.29%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 98.26% 95.17%
CHEMBL3060 Q9Y345 Glycine transporter 2 97.74% 99.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.40% 96.09%
CHEMBL3975 P09467 Fructose-1,6-bisphosphatase 91.95% 92.95%
CHEMBL2885 P07451 Carbonic anhydrase III 91.58% 87.45%
CHEMBL2581 P07339 Cathepsin D 91.48% 98.95%
CHEMBL3230 O95977 Sphingosine 1-phosphate receptor Edg-6 90.03% 94.01%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.54% 94.45%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 88.63% 89.34%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 88.48% 94.33%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 88.29% 96.00%
CHEMBL3401 O75469 Pregnane X receptor 88.11% 94.73%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 87.65% 96.95%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 87.56% 95.71%
CHEMBL1907 P15144 Aminopeptidase N 87.26% 93.31%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 87.25% 100.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 86.33% 90.71%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 86.25% 85.94%
CHEMBL5255 O00206 Toll-like receptor 4 86.17% 92.50%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 86.15% 96.47%
CHEMBL3359 P21462 Formyl peptide receptor 1 84.57% 93.56%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 82.95% 91.11%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 82.85% 91.71%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 82.73% 100.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.60% 100.00%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 82.34% 97.21%
CHEMBL221 P23219 Cyclooxygenase-1 81.76% 90.17%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 81.40% 92.86%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 102146491
LOTUS LTS0145751
wikiData Q105303764