Lysophosphatidylinositol
| Internal ID | 5df3413e-19f2-46dc-b6c2-3ccee51065c7 |
| Taxonomy | Lipids and lipid-like molecules > Glycerophospholipids > Glycerophosphoinositols > Lysophosphatidylinositols > 1-acyl-sn-glycerol-3-phosphoinositols |
| IUPAC Name | [(2S)-2-hydroxy-3-[hydroxy-[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] acetate |
| SMILES (Canonical) | CC(=O)OCC(COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O)O |
| SMILES (Isomeric) | CC(=O)OC[C@@H](COP(=O)(O)OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)O |
| InChI | InChI=1S/C11H21O12P/c1-4(12)21-2-5(13)3-22-24(19,20)23-11-9(17)7(15)6(14)8(16)10(11)18/h5-11,13-18H,2-3H2,1H3,(H,19,20)/t5-,6?,7-,8+,9+,10+,11?/m0/s1 |
| InChI Key | FBDBXJJQMHPGMP-FNFFQOHASA-N |
| Popularity | 173 references in papers |
| Molecular Formula | C11H21O12P |
| Molecular Weight | 376.25 g/mol |
| Exact Mass | 376.07706310 g/mol |
| Topological Polar Surface Area (TPSA) | 203.00 Ų |
| XlogP | -5.00 |
| Atomic LogP (AlogP) | -3.77 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 7 |
| lysoPI |
| RefChem:154789 |
| LPI |
| L-alpha-lysophosphatidylinositol |
| GTPL4028 |
| SCHEMBL29392959 |
| Q27083326 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.7467 | 74.67% |
| Caco-2 | - | 0.8863 | 88.63% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.8612 | 86.12% |
| OATP2B1 inhibitior | - | 0.8557 | 85.57% |
| OATP1B1 inhibitior | + | 0.9412 | 94.12% |
| OATP1B3 inhibitior | + | 0.9427 | 94.27% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.9793 | 97.93% |
| P-glycoprotein inhibitior | - | 0.8518 | 85.18% |
| P-glycoprotein substrate | - | 0.8515 | 85.15% |
| CYP3A4 substrate | + | 0.5177 | 51.77% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8612 | 86.12% |
| CYP3A4 inhibition | - | 0.9855 | 98.55% |
| CYP2C9 inhibition | - | 0.9232 | 92.32% |
| CYP2C19 inhibition | - | 0.9233 | 92.33% |
| CYP2D6 inhibition | - | 0.9221 | 92.21% |
| CYP1A2 inhibition | - | 0.9131 | 91.31% |
| CYP2C8 inhibition | - | 0.9718 | 97.18% |
| CYP inhibitory promiscuity | - | 0.9921 | 99.21% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8111 | 81.11% |
| Carcinogenicity (trinary) | Non-required | 0.6466 | 64.66% |
| Eye corrosion | - | 0.9088 | 90.88% |
| Eye irritation | - | 0.9736 | 97.36% |
| Skin irritation | - | 0.7306 | 73.06% |
| Skin corrosion | - | 0.7697 | 76.97% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5893 | 58.93% |
| Micronuclear | - | 0.5141 | 51.41% |
| Hepatotoxicity | - | 0.7000 | 70.00% |
| skin sensitisation | - | 0.8347 | 83.47% |
| Respiratory toxicity | - | 0.6444 | 64.44% |
| Reproductive toxicity | - | 0.5444 | 54.44% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | + | 0.5272 | 52.72% |
| Acute Oral Toxicity (c) | III | 0.6257 | 62.57% |
| Estrogen receptor binding | + | 0.5793 | 57.93% |
| Androgen receptor binding | - | 0.7144 | 71.44% |
| Thyroid receptor binding | + | 0.5648 | 56.48% |
| Glucocorticoid receptor binding | - | 0.8449 | 84.49% |
| Aromatase binding | + | 0.5738 | 57.38% |
| PPAR gamma | - | 0.4883 | 48.83% |
| Honey bee toxicity | - | 0.5167 | 51.67% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.8300 | 83.00% |
| Fish aquatic toxicity | + | 0.8245 | 82.45% |
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 | 98.05% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.98% | 85.14% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 94.86% | 97.29% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.24% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.26% | 98.95% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 86.73% | 87.67% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 86.01% | 94.33% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 84.24% | 89.34% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 83.06% | 94.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.63% | 96.95% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.51% | 95.89% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.17% | 99.17% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.86% | 90.17% |
| PubChem | 73755067 |
| LOTUS | LTS0108205 |
| wikiData | Q104252303 |