(2S)-2-[(2R)-6-(carboxymethyl)-4-hydroxy-7-oxo-3,5-dihydro-2H-furo[2,3-f]isoindol-2-yl]propanoic acid
| Internal ID | 4f3e3067-6088-4736-93be-e4cf07aabaa5 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Indolyl carboxylic acids and derivatives |
| IUPAC Name | (2S)-2-[(2R)-6-(carboxymethyl)-4-hydroxy-7-oxo-3,5-dihydro-2H-furo[2,3-f]isoindol-2-yl]propanoic acid |
| SMILES (Canonical) | CC(C1CC2=C(O1)C=C3C(=C2O)CN(C3=O)CC(=O)O)C(=O)O |
| SMILES (Isomeric) | C[C@@H]([C@H]1CC2=C(O1)C=C3C(=C2O)CN(C3=O)CC(=O)O)C(=O)O |
| InChI | InChI=1S/C15H15NO7/c1-6(15(21)22)10-3-8-11(23-10)2-7-9(13(8)19)4-16(14(7)20)5-12(17)18/h2,6,10,19H,3-5H2,1H3,(H,17,18)(H,21,22)/t6-,10+/m0/s1 |
| InChI Key | BJKOERVLRQSJPG-QUBYGPBYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H15NO7 |
| Molecular Weight | 321.28 g/mol |
| Exact Mass | 321.08485182 g/mol |
| Topological Polar Surface Area (TPSA) | 124.00 Ų |
| XlogP | 0.30 |
| Atomic LogP (AlogP) | 0.46 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of (2S)-2-[(2R)-6-(carboxymethyl)-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/cba2b0f0-8551-11ee-9fd3-470cc422d4ae.jpg "2D Structure of (2S)-2-[(2R)-6-(carboxymethyl)-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 | + | 0.8965 | 89.65% |
| Caco-2 | - | 0.5283 | 52.83% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.5176 | 51.76% |
| OATP2B1 inhibitior | - | 0.8602 | 86.02% |
| OATP1B1 inhibitior | + | 0.8299 | 82.99% |
| OATP1B3 inhibitior | + | 0.9367 | 93.67% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.6902 | 69.02% |
| P-glycoprotein inhibitior | - | 0.9310 | 93.10% |
| P-glycoprotein substrate | - | 0.7447 | 74.47% |
| CYP3A4 substrate | + | 0.5200 | 52.00% |
| CYP2C9 substrate | - | 0.6054 | 60.54% |
| CYP2D6 substrate | - | 0.8589 | 85.89% |
| CYP3A4 inhibition | - | 0.9234 | 92.34% |
| CYP2C9 inhibition | - | 0.9129 | 91.29% |
| CYP2C19 inhibition | - | 0.6978 | 69.78% |
| CYP2D6 inhibition | - | 0.9358 | 93.58% |
| CYP1A2 inhibition | - | 0.8076 | 80.76% |
| CYP2C8 inhibition | - | 0.8250 | 82.50% |
| CYP inhibitory promiscuity | - | 0.9257 | 92.57% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.5347 | 53.47% |
| Eye corrosion | - | 0.9903 | 99.03% |
| Eye irritation | - | 0.8904 | 89.04% |
| Skin irritation | - | 0.7941 | 79.41% |
| Skin corrosion | - | 0.9392 | 93.92% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7598 | 75.98% |
| Micronuclear | + | 0.8000 | 80.00% |
| Hepatotoxicity | + | 0.6159 | 61.59% |
| skin sensitisation | - | 0.8814 | 88.14% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.8461 | 84.61% |
| Acute Oral Toxicity (c) | III | 0.6286 | 62.86% |
| Estrogen receptor binding | - | 0.5130 | 51.30% |
| Androgen receptor binding | + | 0.5274 | 52.74% |
| Thyroid receptor binding | - | 0.6092 | 60.92% |
| Glucocorticoid receptor binding | - | 0.4685 | 46.85% |
| Aromatase binding | - | 0.7190 | 71.90% |
| PPAR gamma | + | 0.7285 | 72.85% |
| Honey bee toxicity | - | 0.8961 | 89.61% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.7500 | 75.00% |
| Fish aquatic toxicity | + | 0.6994 | 69.94% |
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 | 98.29% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.74% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.86% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.37% | 91.11% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 92.53% | 90.71% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 89.44% | 93.40% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 89.40% | 99.15% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.90% | 89.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.90% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.55% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.35% | 86.33% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 81.19% | 90.24% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.93% | 94.45% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162906723 |
| LOTUS | LTS0162515 |
| wikiData | Q104937145 |