(2S)-2-[[(5R)-5-hydroxy-5-(hydroxymethyl)-2-methoxy-3-oxocyclohexen-1-yl]amino]pentanedioic acid
| Internal ID | 49cd8f03-1255-46ab-8fde-72405cca380a |
| 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 | (2S)-2-[[(5R)-5-hydroxy-5-(hydroxymethyl)-2-methoxy-3-oxocyclohexen-1-yl]amino]pentanedioic acid |
| SMILES (Canonical) | COC1=C(CC(CC1=O)(CO)O)NC(CCC(=O)O)C(=O)O |
| SMILES (Isomeric) | COC1=C(C[C@@](CC1=O)(CO)O)N[C@@H](CCC(=O)O)C(=O)O |
| InChI | InChI=1S/C13H19NO8/c1-22-11-8(4-13(21,6-15)5-9(11)16)14-7(12(19)20)2-3-10(17)18/h7,14-15,21H,2-6H2,1H3,(H,17,18)(H,19,20)/t7-,13+/m0/s1 |
| InChI Key | DYTYGLGPPCXREZ-WPPNPWJKSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C13H19NO8 |
| Molecular Weight | 317.29 g/mol |
| Exact Mass | 317.11106656 g/mol |
| Topological Polar Surface Area (TPSA) | 153.00 Ų |
| XlogP | -1.60 |
| Atomic LogP (AlogP) | -1.16 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of (2S)-2-[[(5R)-5-hydroxy-5-(hydroxymethyl)-2-methoxy-3-oxocyclohexen-1-yl]amino]pentanedioic acid](https://plantaedb.com/storage/docs/compounds/2023/11/2s-2-5r-5-hydroxy-5-hydroxymethyl-2-methoxy-3-oxocyclohexen-1-ylaminopentanedioic-acid.jpg "2D Structure of (2S)-2-[[(5R)-5-hydroxy-5-(hydroxymethyl)-2-methoxy-3-oxocyclohexen-1-yl]amino]pentanedioic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.6592 | 65.92% |
| Caco-2 | - | 0.6100 | 61.00% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7092 | 70.92% |
| OATP2B1 inhibitior | - | 0.8556 | 85.56% |
| OATP1B1 inhibitior | + | 0.9180 | 91.80% |
| OATP1B3 inhibitior | + | 0.9303 | 93.03% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.8588 | 85.88% |
| BSEP inhibitior | - | 0.8743 | 87.43% |
| P-glycoprotein inhibitior | - | 0.9517 | 95.17% |
| P-glycoprotein substrate | - | 0.8415 | 84.15% |
| CYP3A4 substrate | + | 0.5334 | 53.34% |
| CYP2C9 substrate | - | 0.7948 | 79.48% |
| CYP2D6 substrate | - | 0.8514 | 85.14% |
| CYP3A4 inhibition | - | 0.9676 | 96.76% |
| CYP2C9 inhibition | - | 0.8579 | 85.79% |
| CYP2C19 inhibition | - | 0.8733 | 87.33% |
| CYP2D6 inhibition | - | 0.9177 | 91.77% |
| CYP1A2 inhibition | - | 0.8084 | 80.84% |
| CYP2C8 inhibition | - | 0.9475 | 94.75% |
| CYP inhibitory promiscuity | - | 0.9487 | 94.87% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.6980 | 69.80% |
| Eye corrosion | - | 0.9883 | 98.83% |
| Eye irritation | - | 0.7576 | 75.76% |
| Skin irritation | - | 0.7735 | 77.35% |
| Skin corrosion | - | 0.9390 | 93.90% |
| Ames mutagenesis | - | 0.6823 | 68.23% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4889 | 48.89% |
| Micronuclear | + | 0.6800 | 68.00% |
| Hepatotoxicity | - | 0.6166 | 61.66% |
| skin sensitisation | - | 0.8483 | 84.83% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | + | 0.6040 | 60.40% |
| Acute Oral Toxicity (c) | III | 0.5882 | 58.82% |
| Estrogen receptor binding | - | 0.6930 | 69.30% |
| Androgen receptor binding | - | 0.6971 | 69.71% |
| Thyroid receptor binding | + | 0.5955 | 59.55% |
| Glucocorticoid receptor binding | + | 0.5962 | 59.62% |
| Aromatase binding | - | 0.6952 | 69.52% |
| PPAR gamma | - | 0.5687 | 56.87% |
| Honey bee toxicity | - | 0.9184 | 91.84% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.7100 | 71.00% |
| Fish aquatic toxicity | - | 0.6796 | 67.96% |
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 | 96.04% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.87% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.17% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.95% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.49% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.33% | 85.14% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.69% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.80% | 94.45% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 87.47% | 98.03% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.64% | 91.19% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 84.90% | 93.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.22% | 95.50% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 80.69% | 90.20% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.48% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.21% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163047928 |
| LOTUS | LTS0156103 |
| wikiData | Q104991580 |