N,N-dihydroxy-L-isoleucine
| Internal ID | cf9f2601-0a0e-498a-b4b2-2aae7b0b02a1 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Isoleucine and derivatives |
| IUPAC Name | (2S,3S)-2-(dihydroxyamino)-3-methylpentanoic acid |
| SMILES (Canonical) | CCC(C)C(C(=O)O)N(O)O |
| SMILES (Isomeric) | CC[C@H](C)[C@@H](C(=O)O)N(O)O |
| InChI | InChI=1S/C6H13NO4/c1-3-4(2)5(6(8)9)7(10)11/h4-5,10-11H,3H2,1-2H3,(H,8,9)/t4-,5-/m0/s1 |
| InChI Key | SCCQCCCXSLYFHJ-WHFBIAKZSA-N |
| Popularity | 12 references in papers |
| Molecular Formula | C6H13NO4 |
| Molecular Weight | 163.17 g/mol |
| Exact Mass | 163.08445790 g/mol |
| Topological Polar Surface Area (TPSA) | 81.00 Ų |
| XlogP | -1.70 |
| Atomic LogP (AlogP) | 0.57 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 4 |
| dihydroxyisoleucine |
| SCHEMBL587180 |
| CHEBI:61132 |
| C20311 |
| Q27130836 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.5596 | 55.96% |
| Caco-2 | - | 0.5271 | 52.71% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.5575 | 55.75% |
| OATP2B1 inhibitior | - | 0.8390 | 83.90% |
| OATP1B1 inhibitior | + | 0.8899 | 88.99% |
| OATP1B3 inhibitior | + | 0.9415 | 94.15% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.9408 | 94.08% |
| P-glycoprotein inhibitior | - | 0.9765 | 97.65% |
| P-glycoprotein substrate | - | 0.9675 | 96.75% |
| CYP3A4 substrate | - | 0.7300 | 73.00% |
| CYP2C9 substrate | + | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8908 | 89.08% |
| CYP3A4 inhibition | - | 0.7865 | 78.65% |
| CYP2C9 inhibition | - | 0.8392 | 83.92% |
| CYP2C19 inhibition | - | 0.7550 | 75.50% |
| CYP2D6 inhibition | - | 0.8621 | 86.21% |
| CYP1A2 inhibition | - | 0.7179 | 71.79% |
| CYP2C8 inhibition | - | 0.9957 | 99.57% |
| CYP inhibitory promiscuity | - | 0.9426 | 94.26% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.6126 | 61.26% |
| Carcinogenicity (trinary) | Non-required | 0.5336 | 53.36% |
| Eye corrosion | - | 0.9221 | 92.21% |
| Eye irritation | - | 0.5823 | 58.23% |
| Skin irritation | - | 0.6551 | 65.51% |
| Skin corrosion | - | 0.8299 | 82.99% |
| Ames mutagenesis | - | 0.6454 | 64.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7533 | 75.33% |
| Micronuclear | + | 0.7500 | 75.00% |
| Hepatotoxicity | - | 0.5250 | 52.50% |
| skin sensitisation | - | 0.8559 | 85.59% |
| Respiratory toxicity | - | 0.5444 | 54.44% |
| Reproductive toxicity | - | 0.6333 | 63.33% |
| Mitochondrial toxicity | - | 0.6252 | 62.52% |
| Nephrotoxicity | + | 0.4864 | 48.64% |
| Acute Oral Toxicity (c) | III | 0.6729 | 67.29% |
| Estrogen receptor binding | - | 0.9018 | 90.18% |
| Androgen receptor binding | - | 0.7909 | 79.09% |
| Thyroid receptor binding | - | 0.8178 | 81.78% |
| Glucocorticoid receptor binding | - | 0.9351 | 93.51% |
| Aromatase binding | - | 0.8056 | 80.56% |
| PPAR gamma | - | 0.8102 | 81.02% |
| Honey bee toxicity | - | 0.9781 | 97.81% |
| Biodegradation | + | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.9200 | 92.00% |
| Fish aquatic toxicity | + | 0.6782 | 67.82% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 94.23% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.62% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.81% | 99.17% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 84.38% | 100.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.19% | 96.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.15% | 90.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.83% | 93.56% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.30% | 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 | 49852350 |
| LOTUS | LTS0137251 |
| wikiData | Q27130836 |