(2R)-2-[(2R)-2-[(1R)-1-carboxyethyl]-4-hydroxy-7-oxo-3,5-dihydro-2H-furo[2,3-f]isoindol-6-yl]pentanedioic acid
| Internal ID | ec9e9400-169c-41d0-b2be-162504849f55 |
| 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-[(2R)-2-[(1R)-1-carboxyethyl]-4-hydroxy-7-oxo-3,5-dihydro-2H-furo[2,3-f]isoindol-6-yl]pentanedioic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H19NO9/c1-7(17(24)25)12-5-9-13(28-12)4-8-10(15(9)22)6-19(16(8)23)11(18(26)27)2-3-14(20)21/h4,7,11-12,22H,2-3,5-6H2,1H3,(H,20,21)(H,24,25)(H,26,27)/t7-,11-,12-/m1/s1 |
| InChI Key | LUQQOGMISYEYQI-NZXMKCKXSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H19NO9 |
| Molecular Weight | 393.30 g/mol |
| Exact Mass | 393.10598118 g/mol |
| Topological Polar Surface Area (TPSA) | 162.00 Ų |
| XlogP | 0.20 |
| Atomic LogP (AlogP) | 0.69 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of (2R)-2-[(2R)-2-[(1R)-1-carboxyethyl]-4-hydroxy-7-oxo-3,5-dihydro-2H-furo[2,3-f]isoindol-6-yl]pentanedioic acid](https://plantaedb.com/storage/docs/compounds/2023/11/0f3b8430-8738-11ee-91c4-bdeca61b5baa.jpg "2D Structure of (2R)-2-[(2R)-2-[(1R)-1-carboxyethyl]-4-hydroxy-7-oxo-3,5-dihydro-2H-furo[2,3-f]isoindol-6-yl]pentanedioic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9244 | 92.44% |
| Caco-2 | - | 0.7144 | 71.44% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.7461 | 74.61% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8230 | 82.30% |
| OATP1B3 inhibitior | + | 0.9335 | 93.35% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.7323 | 73.23% |
| P-glycoprotein inhibitior | - | 0.7978 | 79.78% |
| P-glycoprotein substrate | - | 0.6626 | 66.26% |
| CYP3A4 substrate | + | 0.5781 | 57.81% |
| CYP2C9 substrate | - | 0.6054 | 60.54% |
| CYP2D6 substrate | - | 0.8589 | 85.89% |
| CYP3A4 inhibition | - | 0.9286 | 92.86% |
| CYP2C9 inhibition | - | 0.9400 | 94.00% |
| CYP2C19 inhibition | - | 0.7744 | 77.44% |
| CYP2D6 inhibition | - | 0.9471 | 94.71% |
| CYP1A2 inhibition | - | 0.8600 | 86.00% |
| CYP2C8 inhibition | - | 0.7886 | 78.86% |
| CYP inhibitory promiscuity | - | 0.9108 | 91.08% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5891 | 58.91% |
| Eye corrosion | - | 0.9921 | 99.21% |
| Eye irritation | - | 0.9320 | 93.20% |
| Skin irritation | - | 0.8204 | 82.04% |
| Skin corrosion | - | 0.9473 | 94.73% |
| Ames mutagenesis | - | 0.7300 | 73.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6706 | 67.06% |
| Micronuclear | + | 0.7700 | 77.00% |
| Hepatotoxicity | + | 0.5534 | 55.34% |
| skin sensitisation | - | 0.8995 | 89.95% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | - | 0.8868 | 88.68% |
| Acute Oral Toxicity (c) | III | 0.6709 | 67.09% |
| Estrogen receptor binding | + | 0.6005 | 60.05% |
| Androgen receptor binding | + | 0.5445 | 54.45% |
| Thyroid receptor binding | - | 0.6428 | 64.28% |
| Glucocorticoid receptor binding | + | 0.6483 | 64.83% |
| Aromatase binding | - | 0.5920 | 59.20% |
| PPAR gamma | + | 0.5376 | 53.76% |
| Honey bee toxicity | - | 0.8948 | 89.48% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.7200 | 72.00% |
| Fish aquatic toxicity | + | 0.8341 | 83.41% |
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 | 98.64% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.24% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.17% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.03% | 85.14% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.38% | 99.17% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 90.07% | 90.71% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 88.72% | 99.15% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.81% | 90.17% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 86.70% | 93.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.32% | 93.56% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 85.28% | 95.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.03% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.76% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.35% | 94.45% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 82.31% | 93.40% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.20% | 91.19% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.99% | 95.89% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 80.06% | 85.11% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 162917908 |
| LOTUS | LTS0020929 |
| wikiData | Q105157589 |