2-Acetamidoethyl 2,3-dihydroxypropyl hydrogen phosphate
| Internal ID | d41016fa-662f-4930-9c61-1e779d4352ad |
| Taxonomy | Lipids and lipid-like molecules > Glycerophospholipids > Glycerophosphoethanolamines > Glycero-3-phospho-N-acyl-ethanolamines |
| IUPAC Name | 2-acetamidoethyl 2,3-dihydroxypropyl hydrogen phosphate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C7H16NO7P/c1-6(10)8-2-3-14-16(12,13)15-5-7(11)4-9/h7,9,11H,2-5H2,1H3,(H,8,10)(H,12,13) |
| InChI Key | OZSOSOMDMHEXQY-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C7H16NO7P |
| Molecular Weight | 257.18 g/mol |
| Exact Mass | 257.06643885 g/mol |
| Topological Polar Surface Area (TPSA) | 125.00 Ų |
| XlogP | -3.00 |
| Atomic LogP (AlogP) | -1.39 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.7675 | 76.75% |
| Caco-2 | - | 0.9316 | 93.16% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.7981 | 79.81% |
| OATP2B1 inhibitior | - | 0.8491 | 84.91% |
| OATP1B1 inhibitior | + | 0.9500 | 95.00% |
| OATP1B3 inhibitior | + | 0.9412 | 94.12% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.9215 | 92.15% |
| P-glycoprotein inhibitior | - | 0.9552 | 95.52% |
| P-glycoprotein substrate | - | 0.6400 | 64.00% |
| CYP3A4 substrate | - | 0.5000 | 50.00% |
| CYP2C9 substrate | - | 0.6033 | 60.33% |
| CYP2D6 substrate | - | 0.8507 | 85.07% |
| CYP3A4 inhibition | - | 0.8522 | 85.22% |
| CYP2C9 inhibition | - | 0.8661 | 86.61% |
| CYP2C19 inhibition | - | 0.8135 | 81.35% |
| CYP2D6 inhibition | - | 0.9267 | 92.67% |
| CYP1A2 inhibition | - | 0.8089 | 80.89% |
| CYP2C8 inhibition | - | 0.9718 | 97.18% |
| CYP inhibitory promiscuity | - | 0.9569 | 95.69% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.6738 | 67.38% |
| Carcinogenicity (trinary) | Non-required | 0.5933 | 59.33% |
| Eye corrosion | - | 0.9152 | 91.52% |
| Eye irritation | - | 0.9888 | 98.88% |
| Skin irritation | - | 0.7933 | 79.33% |
| Skin corrosion | - | 0.9070 | 90.70% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6273 | 62.73% |
| Micronuclear | + | 0.6500 | 65.00% |
| Hepatotoxicity | - | 0.5125 | 51.25% |
| skin sensitisation | - | 0.8799 | 87.99% |
| Respiratory toxicity | - | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.5059 | 50.59% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | + | 0.4732 | 47.32% |
| Acute Oral Toxicity (c) | III | 0.4977 | 49.77% |
| Estrogen receptor binding | - | 0.7382 | 73.82% |
| Androgen receptor binding | - | 0.6657 | 66.57% |
| Thyroid receptor binding | - | 0.5252 | 52.52% |
| Glucocorticoid receptor binding | - | 0.7044 | 70.44% |
| Aromatase binding | - | 0.6558 | 65.58% |
| PPAR gamma | - | 0.5139 | 51.39% |
| Honey bee toxicity | - | 0.6605 | 66.05% |
| Biodegradation | - | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | - | 0.8200 | 82.00% |
| Fish aquatic toxicity | - | 0.8391 | 83.91% |
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 | 97.72% | 97.29% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.61% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.26% | 98.95% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 92.57% | 83.82% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 90.36% | 94.33% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 89.67% | 87.67% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.00% | 99.17% |
| CHEMBL3230 | O95977 | Sphingosine 1-phosphate receptor Edg-6 | 85.27% | 94.01% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 85.21% | 87.45% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 84.25% | 89.34% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.14% | 94.73% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.86% | 96.95% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.76% | 96.00% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 83.17% | 81.11% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 82.60% | 94.00% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 81.57% | 95.71% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 81.11% | 98.59% |
| CHEMBL5555 | O00767 | Acyl-CoA desaturase | 81.04% | 97.50% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 80.83% | 91.24% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.76% | 91.19% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 9921343 |
| LOTUS | LTS0046393 |
| wikiData | Q104194100 |