(2S)-3-(7-iodo-1H-indol-3-yl)-2-(trimethylazaniumyl)propanoate
| Internal ID | 9c5e5f7e-f687-4f1c-a50b-ba29952650bf |
| Taxonomy | Alkaloids and derivatives |
| IUPAC Name | (2S)-3-(7-iodo-1H-indol-3-yl)-2-(trimethylazaniumyl)propanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C14H17IN2O2/c1-17(2,3)12(14(18)19)7-9-8-16-13-10(9)5-4-6-11(13)15/h4-6,8,12,16H,7H2,1-3H3/t12-/m0/s1 |
| InChI Key | MCEBBCIJDLGHBS-LBPRGKRZSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C14H17IN2O2 |
| Molecular Weight | 372.20 g/mol |
| Exact Mass | 372.03348 g/mol |
| Topological Polar Surface Area (TPSA) | 55.90 Ų |
| XlogP | 3.30 |
| Atomic LogP (AlogP) | 1.14 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6258 | 62.58% |
| Caco-2 | + | 0.5946 | 59.46% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Lysosomes | 0.5812 | 58.12% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9271 | 92.71% |
| OATP1B3 inhibitior | + | 0.9411 | 94.11% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | - | 0.5241 | 52.41% |
| P-glycoprotein inhibitior | - | 0.9753 | 97.53% |
| P-glycoprotein substrate | - | 0.7392 | 73.92% |
| CYP3A4 substrate | + | 0.5190 | 51.90% |
| CYP2C9 substrate | - | 0.8030 | 80.30% |
| CYP2D6 substrate | - | 0.8088 | 80.88% |
| CYP3A4 inhibition | - | 0.8694 | 86.94% |
| CYP2C9 inhibition | - | 0.8341 | 83.41% |
| CYP2C19 inhibition | - | 0.7029 | 70.29% |
| CYP2D6 inhibition | - | 0.8683 | 86.83% |
| CYP1A2 inhibition | - | 0.5824 | 58.24% |
| CYP2C8 inhibition | - | 0.7190 | 71.90% |
| CYP inhibitory promiscuity | - | 0.7148 | 71.48% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8300 | 83.00% |
| Carcinogenicity (trinary) | Non-required | 0.6500 | 65.00% |
| Eye corrosion | - | 0.9846 | 98.46% |
| Eye irritation | - | 0.9021 | 90.21% |
| Skin irritation | - | 0.7672 | 76.72% |
| Skin corrosion | - | 0.9046 | 90.46% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5988 | 59.88% |
| Micronuclear | + | 0.6900 | 69.00% |
| Hepatotoxicity | - | 0.6916 | 69.16% |
| skin sensitisation | - | 0.8431 | 84.31% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | - | 0.6331 | 63.31% |
| Acute Oral Toxicity (c) | III | 0.4902 | 49.02% |
| Estrogen receptor binding | + | 0.5494 | 54.94% |
| Androgen receptor binding | - | 0.6298 | 62.98% |
| Thyroid receptor binding | - | 0.6037 | 60.37% |
| Glucocorticoid receptor binding | - | 0.4696 | 46.96% |
| Aromatase binding | - | 0.5140 | 51.40% |
| PPAR gamma | + | 0.5672 | 56.72% |
| Honey bee toxicity | - | 0.9337 | 93.37% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.5449 | 54.49% |
| Fish aquatic toxicity | + | 0.8958 | 89.58% |
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 | 98.71% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.95% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.71% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.78% | 98.95% |
| CHEMBL2535 | P11166 | Glucose transporter | 91.04% | 98.75% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.65% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.82% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.15% | 94.73% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 85.30% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.07% | 86.33% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 82.56% | 90.20% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.97% | 99.17% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.67% | 94.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 11783635 |
| LOTUS | LTS0189042 |
| wikiData | Q105161128 |