(2S)-2-[(2R)-4-hydroxy-5,7-dioxo-2,3-dihydrofuro[3,2-f]isoindol-2-yl]propanoic acid
| Internal ID | d2c264b0-5830-4858-9f5e-ecec2a059a1f |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Indolyl carboxylic acids and derivatives |
| IUPAC Name | (2S)-2-[(2R)-4-hydroxy-5,7-dioxo-2,3-dihydrofuro[3,2-f]isoindol-2-yl]propanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C13H11NO6/c1-4(13(18)19)7-2-5-8(20-7)3-6-9(10(5)15)12(17)14-11(6)16/h3-4,7,15H,2H2,1H3,(H,18,19)(H,14,16,17)/t4-,7+/m0/s1 |
| InChI Key | RVAJKUWZAXLXGY-MHTLYPKNSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C13H11NO6 |
| Molecular Weight | 277.23 g/mol |
| Exact Mass | 277.05863707 g/mol |
| Topological Polar Surface Area (TPSA) | 113.00 Ų |
| XlogP | 1.10 |
| Atomic LogP (AlogP) | 0.30 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| HY-N14451 |
| TN10444 |
| 139542-56-6 |
![2D Structure of (2S)-2-[(2R)-4-hydroxy-5,7-dioxo-2,3-dihydrofuro[3,2-f]isoindol-2-yl]propanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/2s-2-2r-4-hydroxy-57-dioxo-23-dihydrofuro32-fisoindol-2-ylpropanoic-acid.jpg "2D Structure of (2S)-2-[(2R)-4-hydroxy-5,7-dioxo-2,3-dihydrofuro[3,2-f]isoindol-2-yl]propanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9468 | 94.68% |
| Caco-2 | - | 0.6851 | 68.51% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.6857 | 68.57% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8428 | 84.28% |
| OATP1B3 inhibitior | + | 0.9448 | 94.48% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.9002 | 90.02% |
| P-glycoprotein inhibitior | - | 0.9557 | 95.57% |
| P-glycoprotein substrate | - | 0.7324 | 73.24% |
| CYP3A4 substrate | + | 0.5497 | 54.97% |
| CYP2C9 substrate | + | 0.5939 | 59.39% |
| CYP2D6 substrate | - | 0.8699 | 86.99% |
| CYP3A4 inhibition | - | 0.9605 | 96.05% |
| CYP2C9 inhibition | - | 0.9194 | 91.94% |
| CYP2C19 inhibition | - | 0.9155 | 91.55% |
| CYP2D6 inhibition | - | 0.9384 | 93.84% |
| CYP1A2 inhibition | - | 0.8342 | 83.42% |
| CYP2C8 inhibition | - | 0.8552 | 85.52% |
| CYP inhibitory promiscuity | - | 0.9569 | 95.69% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.5608 | 56.08% |
| Eye corrosion | - | 0.9906 | 99.06% |
| Eye irritation | - | 0.6945 | 69.45% |
| Skin irritation | - | 0.8126 | 81.26% |
| Skin corrosion | - | 0.9505 | 95.05% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8053 | 80.53% |
| Micronuclear | + | 0.7700 | 77.00% |
| Hepatotoxicity | + | 0.5284 | 52.84% |
| skin sensitisation | - | 0.8735 | 87.35% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | + | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.8022 | 80.22% |
| Acute Oral Toxicity (c) | III | 0.6056 | 60.56% |
| Estrogen receptor binding | - | 0.6392 | 63.92% |
| Androgen receptor binding | - | 0.5398 | 53.98% |
| Thyroid receptor binding | - | 0.6601 | 66.01% |
| Glucocorticoid receptor binding | - | 0.5740 | 57.40% |
| Aromatase binding | - | 0.7659 | 76.59% |
| PPAR gamma | + | 0.6581 | 65.81% |
| Honey bee toxicity | - | 0.9104 | 91.04% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | - | 0.4451 | 44.51% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.48% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.46% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.20% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.59% | 96.09% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 91.59% | 85.11% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 91.01% | 90.71% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 89.52% | 95.64% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.85% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.73% | 89.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.57% | 85.14% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 86.37% | 98.03% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.06% | 95.89% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 85.70% | 99.15% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.77% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.48% | 97.09% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 81.81% | 96.38% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 80.64% | 92.88% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.16% | 90.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 163035031 |
| LOTUS | LTS0047095 |
| wikiData | Q105245920 |