(3S)-2-acetyl-3-aminobutanedioic acid;1,3-dihydroindol-2-one
| Internal ID | fbd5782f-74f8-4cc1-8382-396894886e2b |
| 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 | (3S)-2-acetyl-3-aminobutanedioic acid;1,3-dihydroindol-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C8H7NO.C6H9NO5/c10-8-5-6-3-1-2-4-7(6)9-8;1-2(8)3(5(9)10)4(7)6(11)12/h1-4H,5H2,(H,9,10);3-4H,7H2,1H3,(H,9,10)(H,11,12)/t;3?,4-/m.0/s1 |
| InChI Key | UKTAREGAXVBUTM-WBXITKJCSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C14H16N2O6 |
| Molecular Weight | 308.29 g/mol |
| Exact Mass | 308.10083623 g/mol |
| Topological Polar Surface Area (TPSA) | 147.00 Ų |
| XlogP | 0.00 |
| Atomic LogP (AlogP) | -0.13 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9461 | 94.61% |
| Caco-2 | - | 0.7327 | 73.27% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.5957 | 59.57% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9506 | 95.06% |
| OATP1B3 inhibitior | + | 0.9458 | 94.58% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.9316 | 93.16% |
| P-glycoprotein inhibitior | - | 0.9775 | 97.75% |
| P-glycoprotein substrate | - | 0.8494 | 84.94% |
| CYP3A4 substrate | - | 0.5250 | 52.50% |
| CYP2C9 substrate | + | 0.7891 | 78.91% |
| CYP2D6 substrate | - | 0.7521 | 75.21% |
| CYP3A4 inhibition | - | 0.9776 | 97.76% |
| CYP2C9 inhibition | - | 0.9354 | 93.54% |
| CYP2C19 inhibition | - | 0.9587 | 95.87% |
| CYP2D6 inhibition | - | 0.9555 | 95.55% |
| CYP1A2 inhibition | - | 0.9173 | 91.73% |
| CYP2C8 inhibition | - | 0.9476 | 94.76% |
| CYP inhibitory promiscuity | - | 0.9898 | 98.98% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8400 | 84.00% |
| Carcinogenicity (trinary) | Non-required | 0.6520 | 65.20% |
| Eye corrosion | - | 0.9914 | 99.14% |
| Eye irritation | - | 0.6004 | 60.04% |
| Skin irritation | - | 0.8446 | 84.46% |
| Skin corrosion | - | 0.9636 | 96.36% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7994 | 79.94% |
| Micronuclear | + | 0.8600 | 86.00% |
| Hepatotoxicity | + | 0.8194 | 81.94% |
| skin sensitisation | - | 0.9012 | 90.12% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.6250 | 62.50% |
| Nephrotoxicity | - | 0.7162 | 71.62% |
| Acute Oral Toxicity (c) | III | 0.6427 | 64.27% |
| Estrogen receptor binding | - | 0.7840 | 78.40% |
| Androgen receptor binding | - | 0.5994 | 59.94% |
| Thyroid receptor binding | - | 0.7705 | 77.05% |
| Glucocorticoid receptor binding | - | 0.8350 | 83.50% |
| Aromatase binding | - | 0.7456 | 74.56% |
| PPAR gamma | - | 0.5825 | 58.25% |
| Honey bee toxicity | - | 0.9432 | 94.32% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.6900 | 69.00% |
| Fish aquatic toxicity | - | 0.8179 | 81.79% |
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 | 97.03% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.25% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.25% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.16% | 95.56% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 90.82% | 94.62% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 87.54% | 95.50% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.38% | 97.25% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 85.88% | 94.08% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.67% | 99.23% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 84.59% | 93.03% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.42% | 90.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.35% | 86.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.16% | 91.19% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 163186921 |
| LOTUS | LTS0262180 |
| wikiData | Q105274884 |