1-Palmitoylglycerol 3-phosphate
| Internal ID | 2f2b1701-2364-4878-9950-f907b45f87b6 |
| Taxonomy | Lipids and lipid-like molecules > Glycerophospholipids > Glycerophosphates > Lysophosphatidic acids > 1-acylglycerol-3-phosphates |
| IUPAC Name | (2-hydroxy-3-phosphonooxypropyl) hexadecanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H39O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(21)25-16-18(20)17-26-27(22,23)24/h18,20H,2-17H2,1H3,(H2,22,23,24) |
| InChI Key | YNDYKPRNFWPPFU-UHFFFAOYSA-N |
| Popularity | 28 references in papers |
| Molecular Formula | C19H39O7P |
| Molecular Weight | 410.50 g/mol |
| Exact Mass | 410.24334058 g/mol |
| Topological Polar Surface Area (TPSA) | 113.00 Ų |
| XlogP | 5.00 |
| Atomic LogP (AlogP) | 4.48 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 19 |
| (2-hydroxy-3-phosphonooxypropyl) hexadecanoate |
| CHEBI:64023 |
| RefChem:435344 |
| GlyTouCan:G19140HJ |
| G19140HJ |
| 22002-85-3 |
| 1-palmitoyl lysophosphatidic acid |
| Hexadecanoic acid,2-hydroxy-3-(phosphonooxy)propyl ester |
| 2-Hydroxy-3-(phosphonooxy)propyl palmitate |
| 1-Palmitoyllysophosphatidic acid |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6104 | 61.04% |
| Caco-2 | - | 0.6907 | 69.07% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.7857 | 78.57% |
| Subcellular localzation | Mitochondria | 0.8031 | 80.31% |
| OATP2B1 inhibitior | - | 0.8533 | 85.33% |
| OATP1B1 inhibitior | + | 0.9232 | 92.32% |
| OATP1B3 inhibitior | + | 0.9443 | 94.43% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.6811 | 68.11% |
| P-glycoprotein inhibitior | - | 0.7317 | 73.17% |
| P-glycoprotein substrate | - | 0.8384 | 83.84% |
| CYP3A4 substrate | - | 0.5104 | 51.04% |
| CYP2C9 substrate | - | 0.8027 | 80.27% |
| CYP2D6 substrate | - | 0.8483 | 84.83% |
| CYP3A4 inhibition | - | 0.9325 | 93.25% |
| CYP2C9 inhibition | - | 0.8827 | 88.27% |
| CYP2C19 inhibition | - | 0.8357 | 83.57% |
| CYP2D6 inhibition | - | 0.9057 | 90.57% |
| CYP1A2 inhibition | - | 0.8551 | 85.51% |
| CYP2C8 inhibition | - | 0.9169 | 91.69% |
| CYP inhibitory promiscuity | - | 0.9750 | 97.50% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7200 | 72.00% |
| Carcinogenicity (trinary) | Non-required | 0.6145 | 61.45% |
| Eye corrosion | + | 0.5091 | 50.91% |
| Eye irritation | - | 0.6922 | 69.22% |
| Skin irritation | - | 0.7321 | 73.21% |
| Skin corrosion | + | 0.6739 | 67.39% |
| Ames mutagenesis | - | 0.8800 | 88.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4924 | 49.24% |
| Micronuclear | - | 0.7500 | 75.00% |
| Hepatotoxicity | + | 0.5858 | 58.58% |
| skin sensitisation | - | 0.8584 | 85.84% |
| Respiratory toxicity | - | 0.5444 | 54.44% |
| Reproductive toxicity | - | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.5625 | 56.25% |
| Nephrotoxicity | - | 0.5573 | 55.73% |
| Acute Oral Toxicity (c) | III | 0.5776 | 57.76% |
| Estrogen receptor binding | + | 0.6253 | 62.53% |
| Androgen receptor binding | - | 0.7450 | 74.50% |
| Thyroid receptor binding | - | 0.6135 | 61.35% |
| Glucocorticoid receptor binding | - | 0.6891 | 68.91% |
| Aromatase binding | - | 0.7407 | 74.07% |
| PPAR gamma | - | 0.4932 | 49.32% |
| Honey bee toxicity | - | 0.8751 | 87.51% |
| Biodegradation | - | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | + | 0.6428 | 64.28% |
| Fish aquatic toxicity | + | 0.9452 | 94.52% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| CHEMBL5968 | Q99677 | Lysophosphatidic acid receptor 4 |
83.18 nM |
EC50 |
via Super-PRED
|
| CHEMBL5700 | Q9H1C0 | Lysophosphatidic acid receptor 5 |
67.61 nM |
EC50 |
via Super-PRED
|
| CHEMBL2331058 | P43657 | Lysophosphatidic acid receptor 6 |
930 nM |
EC50 |
via Super-PRED
|
| CHEMBL3819 | Q92633 | Lysophosphatidic acid receptor Edg-2 |
70.79 nM |
EC50 |
via Super-PRED
|
| CHEMBL3724 | Q9HBW0 | Lysophosphatidic acid receptor Edg-4 |
288.4 nM |
EC50 |
via Super-PRED
|
| CHEMBL3250 | Q9UBY5 | Lysophosphatidic acid receptor Edg-7 |
575.44 nM |
EC50 |
via Super-PRED
|
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 99.47% | 97.29% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.81% | 96.09% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 96.50% | 92.86% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 96.49% | 85.94% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 96.02% | 99.17% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 95.76% | 95.17% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 94.21% | 89.63% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 93.31% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.79% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.17% | 97.25% |
| CHEMBL4333 | P21453 | Sphingosine 1-phosphate receptor Edg-1 | 89.03% | 96.99% |
| CHEMBL3230 | O95977 | Sphingosine 1-phosphate receptor Edg-6 | 88.43% | 94.01% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 87.00% | 91.71% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 85.75% | 92.50% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 85.18% | 92.08% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 84.31% | 93.31% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 84.19% | 91.81% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.75% | 94.33% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 82.87% | 98.03% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 81.80% | 100.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.77% | 100.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.68% | 94.73% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.06% | 93.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.03% | 91.19% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 80.76% | 82.50% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 80.67% | 87.45% |
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.
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| PubChem | 89566 |
| LOTUS | LTS0269317 |
| wikiData | Q27132973 |