Salfredin C2
| Internal ID | ba4679a9-abd5-46fd-8ae0-156b59bcdde0 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Indolyl carboxylic acids and derivatives |
| IUPAC Name | (2R)-2-[(2S)-6-(carboxymethyl)-4-hydroxy-5,7-dioxo-2,3-dihydrofuro[3,2-f]isoindol-2-yl]propanoic acid |
| SMILES (Canonical) | CC(C1CC2=C(O1)C=C3C(=C2O)C(=O)N(C3=O)CC(=O)O)C(=O)O |
| SMILES (Isomeric) | C[C@H]([C@@H]1CC2=C(O1)C=C3C(=C2O)C(=O)N(C3=O)CC(=O)O)C(=O)O |
| InChI | InChI=1S/C15H13NO8/c1-5(15(22)23)8-2-6-9(24-8)3-7-11(12(6)19)14(21)16(13(7)20)4-10(17)18/h3,5,8,19H,2,4H2,1H3,(H,17,18)(H,22,23)/t5-,8+/m1/s1 |
| InChI Key | STECRJVPIXRLSR-XRGYYRRGSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H13NO8 |
| Molecular Weight | 335.26 g/mol |
| Exact Mass | 335.06411637 g/mol |
| Topological Polar Surface Area (TPSA) | 141.00 Ų |
| XlogP | 0.80 |
| Atomic LogP (AlogP) | 0.10 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 4 |
| (2R)-2-((2S)-6-(carboxymethyl)-4-hydroxy-5,7-dioxo-2,3-dihydrofuro(3,2-f)isoindol-2-yl)propanoic acid |
| (2R)-2-((2S)-6-(Carboxymethyl)-4-hydroxy-5,7-dioxo-2H,3H,5H,6H,7H-furo(2,3-F)isoindol-2-yl)propanoate |
| (2R)-2-[(2S)-6-(carboxymethyl)-4-hydroxy-5,7-dioxo-2,3-dihydrofuro[3,2-f]isoindol-2-yl]propanoic acid |
| (2R)-2-[(2S)-6-(Carboxymethyl)-4-hydroxy-5,7-dioxo-2H,3H,5H,6H,7H-furo[2,3-F]isoindol-2-yl]propanoate |
| RefChem:180905 |
| CHEBI:224330 |
| (2R)-2-[(2S)-6-(carboxymethyl)-4-hydroxy-5,7-dioxo-2,3-dihydrouro[3,2-]isoindol-2-yl]propanoic acid |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8653 | 86.53% |
| Caco-2 | - | 0.5420 | 54.20% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.5557 | 55.57% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8201 | 82.01% |
| OATP1B3 inhibitior | + | 0.9393 | 93.93% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.9110 | 91.10% |
| BSEP inhibitior | - | 0.7137 | 71.37% |
| P-glycoprotein inhibitior | - | 0.9093 | 90.93% |
| P-glycoprotein substrate | - | 0.7467 | 74.67% |
| CYP3A4 substrate | + | 0.5325 | 53.25% |
| CYP2C9 substrate | - | 0.5963 | 59.63% |
| CYP2D6 substrate | - | 0.8671 | 86.71% |
| CYP3A4 inhibition | - | 0.9633 | 96.33% |
| CYP2C9 inhibition | - | 0.9193 | 91.93% |
| CYP2C19 inhibition | - | 0.7967 | 79.67% |
| CYP2D6 inhibition | - | 0.9377 | 93.77% |
| CYP1A2 inhibition | - | 0.8517 | 85.17% |
| CYP2C8 inhibition | - | 0.8487 | 84.87% |
| CYP inhibitory promiscuity | - | 0.9356 | 93.56% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.5354 | 53.54% |
| Eye corrosion | - | 0.9911 | 99.11% |
| Eye irritation | - | 0.8108 | 81.08% |
| Skin irritation | - | 0.8004 | 80.04% |
| Skin corrosion | - | 0.9390 | 93.90% |
| Ames mutagenesis | - | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8101 | 81.01% |
| Micronuclear | + | 0.7900 | 79.00% |
| Hepatotoxicity | + | 0.6125 | 61.25% |
| skin sensitisation | - | 0.8886 | 88.86% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | - | 0.8861 | 88.61% |
| Acute Oral Toxicity (c) | III | 0.6787 | 67.87% |
| Estrogen receptor binding | - | 0.5868 | 58.68% |
| Androgen receptor binding | + | 0.5288 | 52.88% |
| Thyroid receptor binding | - | 0.7001 | 70.01% |
| Glucocorticoid receptor binding | - | 0.4725 | 47.25% |
| Aromatase binding | - | 0.6869 | 68.69% |
| PPAR gamma | + | 0.6830 | 68.30% |
| Honey bee toxicity | - | 0.8996 | 89.96% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.7400 | 74.00% |
| Fish aquatic toxicity | + | 0.6781 | 67.81% |
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 | 99.02% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.89% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.00% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.82% | 85.14% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 92.68% | 90.71% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.04% | 89.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 86.85% | 99.15% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.55% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.49% | 99.17% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 86.47% | 93.40% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.53% | 86.33% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 85.20% | 85.11% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.00% | 95.89% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.73% | 93.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.40% | 94.45% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.48% | 99.23% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 9974185 |
| LOTUS | LTS0181882 |
| wikiData | Q77508841 |