Isoleucinopine
| Internal ID | 8a04dc8a-c9e9-448e-8adf-60f2dfb8ed25 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Glutamic acid and derivatives |
| IUPAC Name | (2R)-2-[[(1S,2S)-1-carboxy-2-methylbutyl]amino]pentanedioic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C11H19NO6/c1-3-6(2)9(11(17)18)12-7(10(15)16)4-5-8(13)14/h6-7,9,12H,3-5H2,1-2H3,(H,13,14)(H,15,16)(H,17,18)/t6-,7+,9-/m0/s1 |
| InChI Key | DLCCVZVFJMUSBC-OOZYFLPDSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C11H19NO6 |
| Molecular Weight | 261.27 g/mol |
| Exact Mass | 261.12123733 g/mol |
| Topological Polar Surface Area (TPSA) | 124.00 Ų |
| XlogP | -1.70 |
| Atomic LogP (AlogP) | 0.39 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8234 | 82.34% |
| Caco-2 | - | 0.5435 | 54.35% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.6110 | 61.10% |
| OATP2B1 inhibitior | - | 0.8463 | 84.63% |
| OATP1B1 inhibitior | + | 0.8762 | 87.62% |
| OATP1B3 inhibitior | + | 0.9509 | 95.09% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.9806 | 98.06% |
| P-glycoprotein inhibitior | - | 0.9610 | 96.10% |
| P-glycoprotein substrate | - | 0.9183 | 91.83% |
| CYP3A4 substrate | - | 0.6455 | 64.55% |
| CYP2C9 substrate | + | 0.6453 | 64.53% |
| CYP2D6 substrate | - | 0.7789 | 77.89% |
| CYP3A4 inhibition | - | 0.9443 | 94.43% |
| CYP2C9 inhibition | - | 0.9388 | 93.88% |
| CYP2C19 inhibition | - | 0.9413 | 94.13% |
| CYP2D6 inhibition | - | 0.9277 | 92.77% |
| CYP1A2 inhibition | - | 0.7806 | 78.06% |
| CYP2C8 inhibition | - | 0.9885 | 98.85% |
| CYP inhibitory promiscuity | - | 0.9877 | 98.77% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8100 | 81.00% |
| Carcinogenicity (trinary) | Non-required | 0.7319 | 73.19% |
| Eye corrosion | - | 0.9621 | 96.21% |
| Eye irritation | - | 0.9519 | 95.19% |
| Skin irritation | - | 0.8781 | 87.81% |
| Skin corrosion | + | 0.6913 | 69.13% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6845 | 68.45% |
| Micronuclear | - | 0.6000 | 60.00% |
| Hepatotoxicity | + | 0.5731 | 57.31% |
| skin sensitisation | - | 0.9436 | 94.36% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | - | 0.7465 | 74.65% |
| Mitochondrial toxicity | - | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.7981 | 79.81% |
| Acute Oral Toxicity (c) | III | 0.6390 | 63.90% |
| Estrogen receptor binding | - | 0.5941 | 59.41% |
| Androgen receptor binding | - | 0.7680 | 76.80% |
| Thyroid receptor binding | - | 0.6637 | 66.37% |
| Glucocorticoid receptor binding | - | 0.4928 | 49.28% |
| Aromatase binding | - | 0.7729 | 77.29% |
| PPAR gamma | - | 0.8622 | 86.22% |
| Honey bee toxicity | - | 0.9604 | 96.04% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.8300 | 83.00% |
| Fish aquatic toxicity | - | 0.5880 | 58.80% |
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 |
|---|---|---|---|---|
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 96.57% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.99% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.79% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 93.05% | 83.82% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.64% | 99.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 90.32% | 93.56% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 89.96% | 100.00% |
| CHEMBL3776 | Q14790 | Caspase-8 | 86.69% | 97.06% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.05% | 91.19% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.00% | 96.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.58% | 85.14% |
| CHEMBL5285 | Q99683 | Mitogen-activated protein kinase kinase kinase 5 | 83.25% | 92.26% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 81.35% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.79% | 90.71% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.57% | 96.47% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 15284431 |
| LOTUS | LTS0039195 |
| wikiData | Q104984106 |