Lpa(0:0/18:2(9Z,12Z))
| Internal ID | 8b50049f-4822-4e46-861a-1a2e452f391d |
| Taxonomy | Lipids and lipid-like molecules > Glycerophospholipids > Glycerophosphates > Lysophosphatidic acids > 2-acylglycerol-3-phosphates |
| IUPAC Name | [(2R)-1-hydroxy-3-phosphonooxypropan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate |
| SMILES (Canonical) | CCCCCC=CCC=CCCCCCCCC(=O)OC(CO)COP(=O)(O)O |
| SMILES (Isomeric) | CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@H](CO)COP(=O)(O)O |
| InChI | InChI=1S/C21H39O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(23)28-20(18-22)19-27-29(24,25)26/h6-7,9-10,20,22H,2-5,8,11-19H2,1H3,(H2,24,25,26)/b7-6-,10-9-/t20-/m1/s1 |
| InChI Key | PALVOIADDFXQGT-KKFOGOCZSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H39O7P |
| Molecular Weight | 434.50 g/mol |
| Exact Mass | 434.24334058 g/mol |
| Topological Polar Surface Area (TPSA) | 113.00 Ų |
| XlogP | 4.50 |
| Atomic LogP (AlogP) | 4.81 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 19 |
| lysophosphatidic acid 0:0/18:2(9Z,12Z) |
| [(2R)-3-hydroxy-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxy]phosphonic acid |
| 2-linoleoyl-glycero-3-phosphate |
| 2-(9Z,12Z-octadecadienoyl)-phosphatidic acid |
| CHEBI:74330 |
| LMGP10050044 |
| LPA 0:0/18:2(9Z,12Z) |
| lysophosphatidic acid(0:0/18:2(9Z,12Z)) |
| Q27144620 |
| (2R)-1-hydroxy-3-(phosphonooxy)propan-2-yl (9Z,12Z)-octadeca-9,12-dienoate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6253 | 62.53% |
| Caco-2 | - | 0.8008 | 80.08% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.7009 | 70.09% |
| OATP2B1 inhibitior | - | 0.8561 | 85.61% |
| OATP1B1 inhibitior | + | 0.7263 | 72.63% |
| OATP1B3 inhibitior | + | 0.9389 | 93.89% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.4936 | 49.36% |
| P-glycoprotein inhibitior | - | 0.5093 | 50.93% |
| P-glycoprotein substrate | - | 0.7908 | 79.08% |
| CYP3A4 substrate | + | 0.5552 | 55.52% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8684 | 86.84% |
| CYP3A4 inhibition | - | 0.8676 | 86.76% |
| CYP2C9 inhibition | - | 0.8522 | 85.22% |
| CYP2C19 inhibition | - | 0.8021 | 80.21% |
| CYP2D6 inhibition | - | 0.8913 | 89.13% |
| CYP1A2 inhibition | - | 0.8198 | 81.98% |
| CYP2C8 inhibition | - | 0.7259 | 72.59% |
| CYP inhibitory promiscuity | - | 0.9460 | 94.60% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.7100 | 71.00% |
| Carcinogenicity (trinary) | Non-required | 0.6124 | 61.24% |
| Eye corrosion | - | 0.6824 | 68.24% |
| Eye irritation | - | 0.7945 | 79.45% |
| Skin irritation | - | 0.7265 | 72.65% |
| Skin corrosion | - | 0.5103 | 51.03% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5329 | 53.29% |
| Micronuclear | - | 0.7500 | 75.00% |
| Hepatotoxicity | - | 0.5375 | 53.75% |
| skin sensitisation | - | 0.8389 | 83.89% |
| Respiratory toxicity | - | 0.6000 | 60.00% |
| Reproductive toxicity | - | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.5500 | 55.00% |
| Nephrotoxicity | + | 0.4604 | 46.04% |
| Acute Oral Toxicity (c) | III | 0.5907 | 59.07% |
| Estrogen receptor binding | + | 0.7258 | 72.58% |
| Androgen receptor binding | - | 0.6026 | 60.26% |
| Thyroid receptor binding | - | 0.4886 | 48.86% |
| Glucocorticoid receptor binding | + | 0.6094 | 60.94% |
| Aromatase binding | - | 0.7309 | 73.09% |
| PPAR gamma | + | 0.6076 | 60.76% |
| Honey bee toxicity | - | 0.8690 | 86.90% |
| Biodegradation | - | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | + | 0.7826 | 78.26% |
| Fish aquatic toxicity | + | 0.9688 | 96.88% |
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 | 99.37% | 97.29% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 98.65% | 99.17% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 96.79% | 85.94% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 96.39% | 92.86% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.49% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.62% | 98.95% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 94.35% | 89.63% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 92.64% | 100.00% |
| CHEMBL3230 | O95977 | Sphingosine 1-phosphate receptor Edg-6 | 91.82% | 94.01% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 90.43% | 91.71% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 88.91% | 92.50% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.54% | 93.56% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 87.94% | 92.08% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 87.28% | 95.17% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 85.10% | 97.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.94% | 94.33% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 84.78% | 91.81% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 83.89% | 93.31% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.42% | 96.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.22% | 94.73% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 82.30% | 100.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.18% | 100.00% |
| CHEMBL4333 | P21453 | Sphingosine 1-phosphate receptor Edg-1 | 80.62% | 96.99% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 53478601 |
| LOTUS | LTS0116870 |
| wikiData | Q27144620 |