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[(2R)-3-[10-(2-hexylcyclopropyl)decanoyloxy]-2-hydroxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

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 ce6e0890-a48e-4a1c-9956-c9f4d9ec4819
Taxonomy Lipids and lipid-like molecules > Glycerophospholipids > Glycerophosphocholines > Lysophosphatidylcholines > 1-acyl-sn-glycero-3-phosphocholines
IUPAC Name [(2R)-3-[10-(2-hexylcyclopropyl)decanoyloxy]-2-hydroxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C27H54NO7P/c1-5-6-7-13-16-24-21-25(24)17-14-11-9-8-10-12-15-18-27(30)33-22-26(29)23-35-36(31,32)34-20-19-28(2,3)4/h24-26,29H,5-23H2,1-4H3/t24?,25?,26-/m1/s1
InChI Key JMNXFZCXVGEDAC-NRUKRLKBSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C27H54NO7P
Molecular Weight 535.70 g/mol
Exact Mass 535.36379006 g/mol
Topological Polar Surface Area (TPSA) 105.00 Ų
XlogP 6.40
Atomic LogP (AlogP) 5.22
H-Bond Acceptor 7
H-Bond Donor 1
Rotatable Bonds 24

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(2R)-3-[10-(2-hexylcyclopropyl)decanoyloxy]-2-hydroxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.8871 88.71%
Caco-2 - 0.8088 80.88%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability - 0.7857 78.57%
Subcellular localzation Plasma membrane 0.4825 48.25%
OATP2B1 inhibitior + 0.5749 57.49%
OATP1B1 inhibitior + 0.9212 92.12%
OATP1B3 inhibitior + 0.9358 93.58%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior + 0.7281 72.81%
P-glycoprotein inhibitior - 0.4447 44.47%
P-glycoprotein substrate + 0.6221 62.21%
CYP3A4 substrate + 0.6374 63.74%
CYP2C9 substrate - 0.8018 80.18%
CYP2D6 substrate - 0.8333 83.33%
CYP3A4 inhibition - 0.6776 67.76%
CYP2C9 inhibition - 0.8597 85.97%
CYP2C19 inhibition - 0.7967 79.67%
CYP2D6 inhibition - 0.8750 87.50%
CYP1A2 inhibition - 0.8682 86.82%
CYP2C8 inhibition - 0.5877 58.77%
CYP inhibitory promiscuity - 0.9814 98.14%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.6500 65.00%
Carcinogenicity (trinary) Non-required 0.5879 58.79%
Eye corrosion - 0.9481 94.81%
Eye irritation - 0.8114 81.14%
Skin irritation - 0.7843 78.43%
Skin corrosion - 0.9319 93.19%
Ames mutagenesis - 0.8100 81.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5605 56.05%
Micronuclear - 0.5000 50.00%
Hepatotoxicity - 0.7801 78.01%
skin sensitisation - 0.8163 81.63%
Respiratory toxicity - 0.5556 55.56%
Reproductive toxicity - 0.6111 61.11%
Mitochondrial toxicity + 0.7625 76.25%
Nephrotoxicity - 0.7017 70.17%
Acute Oral Toxicity (c) III 0.5149 51.49%
Estrogen receptor binding + 0.7716 77.16%
Androgen receptor binding - 0.5473 54.73%
Thyroid receptor binding - 0.6200 62.00%
Glucocorticoid receptor binding - 0.5531 55.31%
Aromatase binding + 0.5361 53.61%
PPAR gamma + 0.5613 56.13%
Honey bee toxicity - 0.8269 82.69%
Biodegradation + 0.5250 52.50%
Crustacea aquatic toxicity + 0.6224 62.24%
Fish aquatic toxicity + 0.7406 74.06%

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 99.04% 96.09%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 97.86% 97.29%
CHEMBL3060 Q9Y345 Glycine transporter 2 96.92% 99.17%
CHEMBL230 P35354 Cyclooxygenase-2 96.76% 89.63%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 96.63% 92.86%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.50% 97.25%
CHEMBL2581 P07339 Cathepsin D 94.38% 98.95%
CHEMBL321 P14780 Matrix metalloproteinase 9 92.98% 92.12%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 91.15% 100.00%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 90.63% 91.81%
CHEMBL5255 O00206 Toll-like receptor 4 90.10% 92.50%
CHEMBL4462 Q8IXJ6 NAD-dependent deacetylase sirtuin 2 89.93% 90.24%
CHEMBL340 P08684 Cytochrome P450 3A4 89.21% 91.19%
CHEMBL202 P00374 Dihydrofolate reductase 88.25% 89.92%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 88.08% 96.95%
CHEMBL4227 P25090 Lipoxin A4 receptor 86.57% 100.00%
CHEMBL4588 P22894 Matrix metalloproteinase 8 86.50% 94.66%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 86.30% 92.08%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 85.54% 95.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.47% 97.09%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 85.12% 94.33%
CHEMBL3359 P21462 Formyl peptide receptor 1 84.91% 93.56%
CHEMBL1075162 Q13304 Uracil nucleotide/cysteinyl leukotriene receptor 84.00% 80.33%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 83.41% 95.50%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 81.98% 85.94%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 81.47% 91.24%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.34% 96.90%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.77% 90.71%

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 15515616
LOTUS LTS0069719
wikiData Q105131554