(2R)-4-formyl-2,3-dihydro-1H-azepine-2,7-dicarboxylic acid
| Internal ID | 93ea4fd4-ee4b-4dc2-8298-539e7beea97e |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Alpha amino acids > D-alpha-amino acids |
| IUPAC Name | (2R)-4-formyl-2,3-dihydro-1H-azepine-2,7-dicarboxylic acid |
| SMILES (Canonical) | C1C(NC(=CC=C1C=O)C(=O)O)C(=O)O |
| SMILES (Isomeric) | C1[C@@H](NC(=CC=C1C=O)C(=O)O)C(=O)O |
| InChI | InChI=1S/C9H9NO5/c11-4-5-1-2-6(8(12)13)10-7(3-5)9(14)15/h1-2,4,7,10H,3H2,(H,12,13)(H,14,15)/t7-/m1/s1 |
| InChI Key | SRDYVCBFNUJKKW-SSDOTTSWSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C9H9NO5 |
| Molecular Weight | 211.17 g/mol |
| Exact Mass | 211.04807239 g/mol |
| Topological Polar Surface Area (TPSA) | 104.00 Ų |
| XlogP | 0.10 |
| Atomic LogP (AlogP) | -0.47 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9504 | 95.04% |
| Caco-2 | - | 0.8810 | 88.10% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.4795 | 47.95% |
| OATP2B1 inhibitior | - | 0.8656 | 86.56% |
| OATP1B1 inhibitior | + | 0.8729 | 87.29% |
| OATP1B3 inhibitior | + | 0.9465 | 94.65% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.9831 | 98.31% |
| P-glycoprotein inhibitior | - | 0.9945 | 99.45% |
| P-glycoprotein substrate | - | 0.8541 | 85.41% |
| CYP3A4 substrate | - | 0.6525 | 65.25% |
| CYP2C9 substrate | - | 0.5993 | 59.93% |
| CYP2D6 substrate | - | 0.8404 | 84.04% |
| CYP3A4 inhibition | - | 0.9606 | 96.06% |
| CYP2C9 inhibition | - | 0.8889 | 88.89% |
| CYP2C19 inhibition | - | 0.9014 | 90.14% |
| CYP2D6 inhibition | - | 0.9206 | 92.06% |
| CYP1A2 inhibition | - | 0.8843 | 88.43% |
| CYP2C8 inhibition | - | 0.9306 | 93.06% |
| CYP inhibitory promiscuity | - | 0.9930 | 99.30% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7700 | 77.00% |
| Carcinogenicity (trinary) | Non-required | 0.7079 | 70.79% |
| Eye corrosion | - | 0.9688 | 96.88% |
| Eye irritation | + | 0.9407 | 94.07% |
| Skin irritation | - | 0.6942 | 69.42% |
| Skin corrosion | - | 0.8670 | 86.70% |
| Ames mutagenesis | - | 0.5837 | 58.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.9277 | 92.77% |
| Micronuclear | + | 0.5900 | 59.00% |
| Hepatotoxicity | - | 0.5125 | 51.25% |
| skin sensitisation | - | 0.8479 | 84.79% |
| Respiratory toxicity | - | 0.5333 | 53.33% |
| Reproductive toxicity | - | 0.6778 | 67.78% |
| Mitochondrial toxicity | + | 0.6250 | 62.50% |
| Nephrotoxicity | - | 0.7077 | 70.77% |
| Acute Oral Toxicity (c) | III | 0.5825 | 58.25% |
| Estrogen receptor binding | - | 0.8958 | 89.58% |
| Androgen receptor binding | - | 0.7641 | 76.41% |
| Thyroid receptor binding | - | 0.8636 | 86.36% |
| Glucocorticoid receptor binding | - | 0.8113 | 81.13% |
| Aromatase binding | - | 0.8412 | 84.12% |
| PPAR gamma | - | 0.8769 | 87.69% |
| Honey bee toxicity | - | 0.9376 | 93.76% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.7400 | 74.00% |
| Fish aquatic toxicity | - | 0.5662 | 56.62% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 94.06% | 83.82% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.08% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.79% | 96.09% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 86.11% | 93.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.01% | 98.95% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 163083335 |
| LOTUS | LTS0091050 |
| wikiData | Q105258994 |