(2S)-3-acetyl-2-aminopentanedioic acid;1,3-dihydroindol-2-one
| Internal ID | 12083eb6-ff0f-4130-a7fc-4e13d1e3c64d |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Alpha amino acids > L-alpha-amino acids |
| IUPAC Name | (2S)-3-acetyl-2-aminopentanedioic acid;1,3-dihydroindol-2-one |
| SMILES (Canonical) | CC(=O)C(CC(=O)O)C(C(=O)O)N.C1C2=CC=CC=C2NC1=O.C1C2=CC=CC=C2NC1=O |
| SMILES (Isomeric) | CC(=O)C(CC(=O)O)[C@@H](C(=O)O)N.C1C2=CC=CC=C2NC1=O.C1C2=CC=CC=C2NC1=O |
| InChI | InChI=1S/2C8H7NO.C7H11NO5/c2*10-8-5-6-3-1-2-4-7(6)9-8;1-3(9)4(2-5(10)11)6(8)7(12)13/h2*1-4H,5H2,(H,9,10);4,6H,2,8H2,1H3,(H,10,11)(H,12,13)/t;;4?,6-/m..0/s1 |
| InChI Key | WVNKQGGABSKRSS-CUPILYKASA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H25N3O7 |
| Molecular Weight | 455.50 g/mol |
| Exact Mass | 455.16925015 g/mol |
| Topological Polar Surface Area (TPSA) | 176.00 Ų |
| XlogP | 0.00 |
| Atomic LogP (AlogP) | 1.44 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9385 | 93.85% |
| Caco-2 | - | 0.8349 | 83.49% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.7034 | 70.34% |
| OATP2B1 inhibitior | - | 0.8608 | 86.08% |
| OATP1B1 inhibitior | + | 0.9486 | 94.86% |
| OATP1B3 inhibitior | + | 0.9402 | 94.02% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.8723 | 87.23% |
| P-glycoprotein inhibitior | - | 0.9640 | 96.40% |
| P-glycoprotein substrate | - | 0.7871 | 78.71% |
| CYP3A4 substrate | - | 0.5110 | 51.10% |
| CYP2C9 substrate | + | 0.7891 | 78.91% |
| CYP2D6 substrate | - | 0.7521 | 75.21% |
| CYP3A4 inhibition | - | 0.9010 | 90.10% |
| CYP2C9 inhibition | - | 0.8333 | 83.33% |
| CYP2C19 inhibition | - | 0.9094 | 90.94% |
| CYP2D6 inhibition | - | 0.9361 | 93.61% |
| CYP1A2 inhibition | - | 0.8979 | 89.79% |
| CYP2C8 inhibition | - | 0.9405 | 94.05% |
| CYP inhibitory promiscuity | - | 0.9297 | 92.97% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.5325 | 53.25% |
| Eye corrosion | - | 0.9934 | 99.34% |
| Eye irritation | - | 0.6994 | 69.94% |
| Skin irritation | - | 0.8330 | 83.30% |
| Skin corrosion | - | 0.9550 | 95.50% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7955 | 79.55% |
| Micronuclear | + | 0.8800 | 88.00% |
| Hepatotoxicity | + | 0.7735 | 77.35% |
| skin sensitisation | - | 0.8972 | 89.72% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | - | 0.8283 | 82.83% |
| Acute Oral Toxicity (c) | III | 0.6623 | 66.23% |
| Estrogen receptor binding | + | 0.6450 | 64.50% |
| Androgen receptor binding | + | 0.5752 | 57.52% |
| Thyroid receptor binding | - | 0.7248 | 72.48% |
| Glucocorticoid receptor binding | - | 0.5000 | 50.00% |
| Aromatase binding | - | 0.6550 | 65.50% |
| PPAR gamma | + | 0.5841 | 58.41% |
| Honey bee toxicity | - | 0.9215 | 92.15% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.7000 | 70.00% |
| Fish aquatic toxicity | + | 0.7182 | 71.82% |
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 | 98.48% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.06% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.50% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.45% | 90.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.64% | 95.56% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 91.34% | 83.82% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 90.45% | 94.62% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 87.78% | 95.50% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 85.93% | 94.08% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 85.33% | 92.97% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.99% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.94% | 86.33% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.44% | 97.25% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.06% | 85.14% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163191345 |
| LOTUS | LTS0152694 |
| wikiData | Q105313629 |