(2R)-2-[(2S)-6-[(1R)-1-carboxyethyl]-4-hydroxy-7-oxo-3,5-dihydro-2H-furo[2,3-f]isoindol-2-yl]propanoic acid
| Internal ID | 6d37ae7a-0480-47fb-8c4d-cb8796e462c2 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Indolyl carboxylic acids and derivatives |
| IUPAC Name | (2R)-2-[(2S)-6-[(1R)-1-carboxyethyl]-4-hydroxy-7-oxo-3,5-dihydro-2H-furo[2,3-f]isoindol-2-yl]propanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H17NO7/c1-6(15(20)21)11-4-9-12(24-11)3-8-10(13(9)18)5-17(14(8)19)7(2)16(22)23/h3,6-7,11,18H,4-5H2,1-2H3,(H,20,21)(H,22,23)/t6-,7-,11+/m1/s1 |
| InChI Key | NMWBQDUMSFMKDB-AMXGMDGSSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H17NO7 |
| Molecular Weight | 335.31 g/mol |
| Exact Mass | 335.10050188 g/mol |
| Topological Polar Surface Area (TPSA) | 124.00 Ų |
| XlogP | 0.70 |
| Atomic LogP (AlogP) | 0.85 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of (2R)-2-[(2S)-6-[(1R)-1-carboxyethyl]-4-hydroxy-7-oxo-3,5-dihydro-2H-furo[2,3-f]isoindol-2-yl]propanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/63f39190-8169-11ee-b1b1-6daddf5977c0.jpg "2D Structure of (2R)-2-[(2S)-6-[(1R)-1-carboxyethyl]-4-hydroxy-7-oxo-3,5-dihydro-2H-furo[2,3-f]isoindol-2-yl]propanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8347 | 83.47% |
| Caco-2 | + | 0.5141 | 51.41% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.6580 | 65.80% |
| OATP2B1 inhibitior | - | 0.7203 | 72.03% |
| OATP1B1 inhibitior | + | 0.8570 | 85.70% |
| OATP1B3 inhibitior | + | 0.9320 | 93.20% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.6512 | 65.12% |
| P-glycoprotein inhibitior | - | 0.8887 | 88.87% |
| P-glycoprotein substrate | - | 0.7511 | 75.11% |
| CYP3A4 substrate | + | 0.5264 | 52.64% |
| CYP2C9 substrate | - | 0.6054 | 60.54% |
| CYP2D6 substrate | - | 0.8589 | 85.89% |
| CYP3A4 inhibition | - | 0.9721 | 97.21% |
| CYP2C9 inhibition | - | 0.9244 | 92.44% |
| CYP2C19 inhibition | - | 0.6867 | 68.67% |
| CYP2D6 inhibition | - | 0.9443 | 94.43% |
| CYP1A2 inhibition | - | 0.8333 | 83.33% |
| CYP2C8 inhibition | - | 0.8144 | 81.44% |
| CYP inhibitory promiscuity | - | 0.9451 | 94.51% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6017 | 60.17% |
| Eye corrosion | - | 0.9899 | 98.99% |
| Eye irritation | - | 0.8729 | 87.29% |
| Skin irritation | - | 0.8080 | 80.80% |
| Skin corrosion | - | 0.9463 | 94.63% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6903 | 69.03% |
| Micronuclear | + | 0.7800 | 78.00% |
| Hepatotoxicity | + | 0.5909 | 59.09% |
| skin sensitisation | - | 0.8857 | 88.57% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | - | 0.7675 | 76.75% |
| Acute Oral Toxicity (c) | III | 0.6503 | 65.03% |
| Estrogen receptor binding | + | 0.5505 | 55.05% |
| Androgen receptor binding | + | 0.5719 | 57.19% |
| Thyroid receptor binding | - | 0.6046 | 60.46% |
| Glucocorticoid receptor binding | - | 0.4685 | 46.85% |
| Aromatase binding | - | 0.7020 | 70.20% |
| PPAR gamma | + | 0.6405 | 64.05% |
| Honey bee toxicity | - | 0.9004 | 90.04% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.8582 | 85.82% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.86% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.61% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.29% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.85% | 85.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.24% | 89.00% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 90.23% | 93.40% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 89.60% | 90.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.46% | 95.56% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 85.56% | 99.15% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.40% | 99.23% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 84.53% | 85.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.77% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.83% | 86.33% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 82.79% | 85.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.26% | 93.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 81.25% | 91.49% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.64% | 93.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.26% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162873634 |
| LOTUS | LTS0266100 |
| wikiData | Q105181994 |