2-(2-Amino-4,5-dihydroxy-1-oxo-6-phosphonooxyhexan-3-yl)oxypropanoic acid
| Internal ID | 440021cd-0320-4128-9618-a6d3d3717a26 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Monosaccharides > Monosaccharide phosphates |
| IUPAC Name | 2-(2-amino-4,5-dihydroxy-1-oxo-6-phosphonooxyhexan-3-yl)oxypropanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C9H18NO10P/c1-4(9(14)15)20-8(5(10)2-11)7(13)6(12)3-19-21(16,17)18/h2,4-8,12-13H,3,10H2,1H3,(H,14,15)(H2,16,17,18) |
| InChI Key | ADPNCGPHHZFMFA-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C9H18NO10P |
| Molecular Weight | 331.21 g/mol |
| Exact Mass | 331.06683277 g/mol |
| Topological Polar Surface Area (TPSA) | 197.00 Ų |
| XlogP | -6.50 |
| Atomic LogP (AlogP) | -2.80 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.8581 | 85.81% |
| Caco-2 | - | 0.9137 | 91.37% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.6707 | 67.07% |
| OATP2B1 inhibitior | - | 0.8576 | 85.76% |
| OATP1B1 inhibitior | + | 0.9147 | 91.47% |
| OATP1B3 inhibitior | + | 0.9181 | 91.81% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.9617 | 96.17% |
| P-glycoprotein inhibitior | - | 0.9242 | 92.42% |
| P-glycoprotein substrate | - | 0.8061 | 80.61% |
| CYP3A4 substrate | - | 0.5414 | 54.14% |
| CYP2C9 substrate | + | 0.5931 | 59.31% |
| CYP2D6 substrate | - | 0.8224 | 82.24% |
| CYP3A4 inhibition | - | 0.9084 | 90.84% |
| CYP2C9 inhibition | - | 0.9060 | 90.60% |
| CYP2C19 inhibition | - | 0.8890 | 88.90% |
| CYP2D6 inhibition | - | 0.8942 | 89.42% |
| CYP1A2 inhibition | - | 0.9243 | 92.43% |
| CYP2C8 inhibition | - | 0.9045 | 90.45% |
| CYP inhibitory promiscuity | - | 0.9895 | 98.95% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8211 | 82.11% |
| Carcinogenicity (trinary) | Non-required | 0.5911 | 59.11% |
| Eye corrosion | - | 0.8434 | 84.34% |
| Eye irritation | - | 0.9880 | 98.80% |
| Skin irritation | - | 0.7894 | 78.94% |
| Skin corrosion | - | 0.8642 | 86.42% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7143 | 71.43% |
| Micronuclear | + | 0.7900 | 79.00% |
| Hepatotoxicity | + | 0.5125 | 51.25% |
| skin sensitisation | - | 0.8893 | 88.93% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | - | 0.5444 | 54.44% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | - | 0.6478 | 64.78% |
| Acute Oral Toxicity (c) | III | 0.5468 | 54.68% |
| Estrogen receptor binding | + | 0.5343 | 53.43% |
| Androgen receptor binding | - | 0.6901 | 69.01% |
| Thyroid receptor binding | - | 0.5207 | 52.07% |
| Glucocorticoid receptor binding | + | 0.6703 | 67.03% |
| Aromatase binding | - | 0.6545 | 65.45% |
| PPAR gamma | - | 0.5330 | 53.30% |
| Honey bee toxicity | - | 0.8079 | 80.79% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.7900 | 79.00% |
| Fish aquatic toxicity | - | 0.8348 | 83.48% |
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 | 97.50% | 97.29% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.28% | 96.09% |
| CHEMBL3230 | O95977 | Sphingosine 1-phosphate receptor Edg-6 | 92.92% | 94.01% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.83% | 99.17% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 87.63% | 93.31% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 86.19% | 100.00% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 84.58% | 90.24% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.15% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.36% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.92% | 94.45% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.75% | 100.00% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 82.47% | 91.71% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 82.19% | 89.34% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 80.82% | 89.50% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.11% | 96.47% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162876352 |
| LOTUS | LTS0203717 |
| wikiData | Q104909730 |