Phosphonic acid, (3-(acetylhydroxyamino)-2-hydroxypropyl)-, (R)-
| Internal ID | 4610f6a8-8b27-4719-9161-3729e6d4fb85 |
| Taxonomy | Organic acids and derivatives > Organic phosphonic acids and derivatives > Organic phosphonic acids |
| IUPAC Name | [(2R)-3-[acetyl(hydroxy)amino]-2-hydroxypropyl]phosphonic acid |
| SMILES (Canonical) | CC(=O)N(CC(CP(=O)(O)O)O)O |
| SMILES (Isomeric) | CC(=O)N(C[C@H](CP(=O)(O)O)O)O |
| InChI | InChI=1S/C5H12NO6P/c1-4(7)6(9)2-5(8)3-13(10,11)12/h5,8-9H,2-3H2,1H3,(H2,10,11,12)/t5-/m1/s1 |
| InChI Key | SMXUDUOWTDBXDT-RXMQYKEDSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C5H12NO6P |
| Molecular Weight | 213.13 g/mol |
| Exact Mass | 213.04022410 g/mol |
| Topological Polar Surface Area (TPSA) | 118.00 Ų |
| XlogP | -3.20 |
| Atomic LogP (AlogP) | -1.24 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 4 |
| Antibiotic FR 33289 |
| Phosphonic acid, (3-(acetylhydroxyamino)-2-hydroxypropyl)-, (R)- |
| FR-33289 |
| (R)-(3-(Acetylhydroxyamino)-2-hydroxypropyl)phosphonic acid |
| DTXSID80223472 |
| [(R)-3-(Acetylhydroxyamino)-2-hydroxypropyl]phosphonic acid |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.9188 | 91.88% |
| Caco-2 | - | 0.5920 | 59.20% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.7453 | 74.53% |
| OATP2B1 inhibitior | - | 0.8544 | 85.44% |
| OATP1B1 inhibitior | + | 0.9592 | 95.92% |
| OATP1B3 inhibitior | + | 0.9413 | 94.13% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.9524 | 95.24% |
| P-glycoprotein inhibitior | - | 0.9755 | 97.55% |
| P-glycoprotein substrate | - | 0.8928 | 89.28% |
| CYP3A4 substrate | - | 0.5881 | 58.81% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8475 | 84.75% |
| CYP3A4 inhibition | - | 0.9113 | 91.13% |
| CYP2C9 inhibition | - | 0.8283 | 82.83% |
| CYP2C19 inhibition | - | 0.7698 | 76.98% |
| CYP2D6 inhibition | - | 0.8819 | 88.19% |
| CYP1A2 inhibition | - | 0.8166 | 81.66% |
| CYP2C8 inhibition | - | 0.9877 | 98.77% |
| CYP inhibitory promiscuity | - | 0.9358 | 93.58% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.6313 | 63.13% |
| Carcinogenicity (trinary) | Non-required | 0.5323 | 53.23% |
| Eye corrosion | - | 0.9385 | 93.85% |
| Eye irritation | - | 0.7605 | 76.05% |
| Skin irritation | - | 0.7070 | 70.70% |
| Skin corrosion | - | 0.9025 | 90.25% |
| Ames mutagenesis | - | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7819 | 78.19% |
| Micronuclear | + | 0.7800 | 78.00% |
| Hepatotoxicity | - | 0.5750 | 57.50% |
| skin sensitisation | - | 0.8575 | 85.75% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.5222 | 52.22% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | + | 0.6673 | 66.73% |
| Acute Oral Toxicity (c) | III | 0.6051 | 60.51% |
| Estrogen receptor binding | - | 0.8665 | 86.65% |
| Androgen receptor binding | - | 0.7968 | 79.68% |
| Thyroid receptor binding | - | 0.7166 | 71.66% |
| Glucocorticoid receptor binding | - | 0.8096 | 80.96% |
| Aromatase binding | - | 0.8017 | 80.17% |
| PPAR gamma | - | 0.8076 | 80.76% |
| Honey bee toxicity | - | 0.7375 | 73.75% |
| Biodegradation | + | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | - | 0.7600 | 76.00% |
| Fish aquatic toxicity | - | 0.8367 | 83.67% |
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 | 94.42% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.75% | 98.95% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 87.63% | 97.29% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.63% | 85.14% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.25% | 94.73% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 83.16% | 98.75% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.54% | 94.45% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.43% | 96.95% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 155782 |
| LOTUS | LTS0131789 |
| wikiData | Q77371017 |