Ester Of Phospholipid

Details

Top
Internal ID 342e13bc-9783-4d8e-a244-bb0b7195b076
Taxonomy Lipids and lipid-like molecules > Glycerophospholipids > Glycerophosphocholines
IUPAC Name [2-[decyl(hydroxy)phosphoryl]oxy-3-(10-methoxy-10-oxodecoxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILES (Canonical) CCCCCCCCCCP(=O)(O)OC(COCCCCCCCCCC(=O)OC)COP(=O)([O-])OCC[N+](C)(C)C
SMILES (Isomeric) CCCCCCCCCCP(=O)(O)OC(COCCCCCCCCCC(=O)OC)COP(=O)([O-])OCC[N+](C)(C)C
InChI InChI=1S/C29H61NO10P2/c1-6-7-8-9-10-14-17-20-25-41(32,33)40-28(27-39-42(34,35)38-24-22-30(2,3)4)26-37-23-19-16-13-11-12-15-18-21-29(31)36-5/h28H,6-27H2,1-5H3,(H-,32,33,34,35)
InChI Key GUBMPMUEZUKTNI-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

Top
Molecular Formula C29H61NO10P2
Molecular Weight 645.70 g/mol
Exact Mass 645.37707114 g/mol
Topological Polar Surface Area (TPSA) 141.00 Ų
XlogP 5.10
Atomic LogP (AlogP) 6.22
H-Bond Acceptor 9
H-Bond Donor 1
Rotatable Bonds 30

Synonyms

Top
CHEMBL85557
BDBM50075320
(2-{[2-(Decyl-hydroxy-phosphinoyloxy)-3-(9-methoxycarbonyl-nonyloxy)-propoxy]-hydroxy-phosphoryloxy}-ethyl)-trimethyl-ammonium

2D Structure

Top
2D Structure of Ester Of Phospholipid

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.9380 93.80%
Caco-2 - 0.7997 79.97%
Blood Brain Barrier + 0.6500 65.00%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Plasma membrane 0.3937 39.37%
OATP2B1 inhibitior - 0.5708 57.08%
OATP1B1 inhibitior + 0.9048 90.48%
OATP1B3 inhibitior + 0.9355 93.55%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior + 0.7582 75.82%
P-glycoprotein inhibitior + 0.6770 67.70%
P-glycoprotein substrate + 0.5337 53.37%
CYP3A4 substrate + 0.6413 64.13%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8424 84.24%
CYP3A4 inhibition - 0.7652 76.52%
CYP2C9 inhibition - 0.8454 84.54%
CYP2C19 inhibition - 0.7406 74.06%
CYP2D6 inhibition - 0.9075 90.75%
CYP1A2 inhibition - 0.8716 87.16%
CYP2C8 inhibition + 0.4622 46.22%
CYP inhibitory promiscuity - 0.9801 98.01%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.6400 64.00%
Carcinogenicity (trinary) Non-required 0.5789 57.89%
Eye corrosion - 0.9198 91.98%
Eye irritation - 0.8356 83.56%
Skin irritation - 0.7893 78.93%
Skin corrosion - 0.9105 91.05%
Ames mutagenesis - 0.7400 74.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5364 53.64%
Micronuclear - 0.5800 58.00%
Hepatotoxicity - 0.8051 80.51%
skin sensitisation - 0.8046 80.46%
Respiratory toxicity - 0.5222 52.22%
Reproductive toxicity - 0.6889 68.89%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity + 0.6742 67.42%
Acute Oral Toxicity (c) III 0.4453 44.53%
Estrogen receptor binding + 0.7287 72.87%
Androgen receptor binding + 0.5334 53.34%
Thyroid receptor binding - 0.5382 53.82%
Glucocorticoid receptor binding - 0.4685 46.85%
Aromatase binding + 0.5211 52.11%
PPAR gamma + 0.5791 57.91%
Honey bee toxicity - 0.8418 84.18%
Biodegradation - 0.6250 62.50%
Crustacea aquatic toxicity + 0.7624 76.24%
Fish aquatic toxicity + 0.6584 65.84%

Targets

Top

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 99.19% 97.29%
CHEMBL3060 Q9Y345 Glycine transporter 2 97.90% 99.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.71% 96.09%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 97.19% 95.17%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 96.71% 92.86%
CHEMBL2581 P07339 Cathepsin D 94.16% 98.95%
CHEMBL321 P14780 Matrix metalloproteinase 9 92.83% 92.12%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 91.03% 85.94%
CHEMBL5255 O00206 Toll-like receptor 4 89.93% 92.50%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 89.66% 94.33%
CHEMBL4462 Q8IXJ6 NAD-dependent deacetylase sirtuin 2 89.43% 90.24%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 87.69% 92.08%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 87.66% 100.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 87.34% 93.56%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 85.78% 93.03%
CHEMBL3230 O95977 Sphingosine 1-phosphate receptor Edg-6 85.59% 94.01%
CHEMBL4588 P22894 Matrix metalloproteinase 8 85.35% 94.66%
CHEMBL4227 P25090 Lipoxin A4 receptor 85.25% 100.00%
CHEMBL1075162 Q13304 Uracil nucleotide/cysteinyl leukotriene receptor 84.38% 80.33%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 83.77% 91.81%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 83.28% 100.00%
CHEMBL340 P08684 Cytochrome P450 3A4 82.99% 91.19%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 82.60% 96.00%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.31% 96.90%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 81.22% 96.00%

Plants that contains it

Top
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.
Changium smyrnioides

Cross-Links

Top
PubChem 44319037
NPASS NPC54460