(2S)-2-[(2R)-6-[(1R)-1-carboxyethyl]-4-hydroxy-5,7-dioxo-2,3-dihydrofuro[3,2-f]isoindol-2-yl]propanoic acid
| Internal ID | e2e14858-b272-4618-ad03-3dc49de29638 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Indolyl carboxylic acids and derivatives |
| IUPAC Name | (2S)-2-[(2R)-6-[(1R)-1-carboxyethyl]-4-hydroxy-5,7-dioxo-2,3-dihydrofuro[3,2-f]isoindol-2-yl]propanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H15NO8/c1-5(15(21)22)9-3-7-10(25-9)4-8-11(12(7)18)14(20)17(13(8)19)6(2)16(23)24/h4-6,9,18H,3H2,1-2H3,(H,21,22)(H,23,24)/t5-,6+,9+/m0/s1 |
| InChI Key | VQOAQUIDELNUAB-CCGCGBOQSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H15NO8 |
| Molecular Weight | 349.29 g/mol |
| Exact Mass | 349.07976644 g/mol |
| Topological Polar Surface Area (TPSA) | 141.00 Ų |
| XlogP | 1.20 |
| Atomic LogP (AlogP) | 0.49 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of (2S)-2-[(2R)-6-[(1R)-1-carboxyethyl]-4-hydroxy-5,7-dioxo-2,3-dihydrofuro[3,2-f]isoindol-2-yl]propanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/0b57f7f0-86bd-11ee-b6d1-bff162e13380.jpg "2D Structure of (2S)-2-[(2R)-6-[(1R)-1-carboxyethyl]-4-hydroxy-5,7-dioxo-2,3-dihydrofuro[3,2-f]isoindol-2-yl]propanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8527 | 85.27% |
| Caco-2 | - | 0.5198 | 51.98% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.5918 | 59.18% |
| OATP2B1 inhibitior | - | 0.8584 | 85.84% |
| OATP1B1 inhibitior | + | 0.8404 | 84.04% |
| OATP1B3 inhibitior | + | 0.9333 | 93.33% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.9110 | 91.10% |
| BSEP inhibitior | - | 0.7196 | 71.96% |
| P-glycoprotein inhibitior | - | 0.8591 | 85.91% |
| P-glycoprotein substrate | - | 0.7492 | 74.92% |
| CYP3A4 substrate | + | 0.5306 | 53.06% |
| CYP2C9 substrate | - | 0.5963 | 59.63% |
| CYP2D6 substrate | - | 0.8671 | 86.71% |
| CYP3A4 inhibition | - | 0.9676 | 96.76% |
| CYP2C9 inhibition | - | 0.9158 | 91.58% |
| CYP2C19 inhibition | - | 0.7657 | 76.57% |
| CYP2D6 inhibition | - | 0.9107 | 91.07% |
| CYP1A2 inhibition | - | 0.8055 | 80.55% |
| CYP2C8 inhibition | - | 0.8424 | 84.24% |
| CYP inhibitory promiscuity | - | 0.9567 | 95.67% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.5723 | 57.23% |
| Eye corrosion | - | 0.9900 | 99.00% |
| Eye irritation | - | 0.8341 | 83.41% |
| Skin irritation | - | 0.8042 | 80.42% |
| Skin corrosion | - | 0.9412 | 94.12% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7114 | 71.14% |
| Micronuclear | + | 0.7700 | 77.00% |
| Hepatotoxicity | + | 0.6159 | 61.59% |
| skin sensitisation | - | 0.8873 | 88.73% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | - | 0.8360 | 83.60% |
| Acute Oral Toxicity (c) | III | 0.6305 | 63.05% |
| Estrogen receptor binding | - | 0.5230 | 52.30% |
| Androgen receptor binding | + | 0.6092 | 60.92% |
| Thyroid receptor binding | - | 0.6560 | 65.60% |
| Glucocorticoid receptor binding | - | 0.4759 | 47.59% |
| Aromatase binding | - | 0.6456 | 64.56% |
| PPAR gamma | + | 0.6072 | 60.72% |
| Honey bee toxicity | - | 0.9007 | 90.07% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6800 | 68.00% |
| Fish aquatic toxicity | + | 0.7924 | 79.24% |
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 | 97.57% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.20% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.07% | 96.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 91.33% | 90.71% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.48% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.33% | 95.56% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 86.91% | 99.15% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.10% | 99.23% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.34% | 95.89% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 84.72% | 93.40% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 84.68% | 91.49% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 84.44% | 93.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.26% | 85.14% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 82.59% | 85.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.56% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.14% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.74% | 99.17% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 81.05% | 85.00% |
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 | 163084373 |
| LOTUS | LTS0012875 |
| wikiData | Q105291398 |