3-[7-hydroxy-3-(2-methylbut-3-en-2-yl)-2-oxo-1H-indol-3-yl]-2-[(2-hydroxy-3-phenylpropanoyl)amino]propanoic acid
| Internal ID | ee72d5d3-3c66-4935-91ed-efdabd4675b3 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > N-acyl-alpha amino acids |
| IUPAC Name | 3-[7-hydroxy-3-(2-methylbut-3-en-2-yl)-2-oxo-1H-indol-3-yl]-2-[(2-hydroxy-3-phenylpropanoyl)amino]propanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H28N2O6/c1-4-24(2,3)25(16-11-8-12-18(28)20(16)27-23(25)33)14-17(22(31)32)26-21(30)19(29)13-15-9-6-5-7-10-15/h4-12,17,19,28-29H,1,13-14H2,2-3H3,(H,26,30)(H,27,33)(H,31,32) |
| InChI Key | TXVLBRMNUYNGCT-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C25H28N2O6 |
| Molecular Weight | 452.50 g/mol |
| Exact Mass | 452.19473662 g/mol |
| Topological Polar Surface Area (TPSA) | 136.00 Ų |
| XlogP | 2.90 |
| Atomic LogP (AlogP) | 2.36 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
![2D Structure of 3-[7-hydroxy-3-(2-methylbut-3-en-2-yl)-2-oxo-1H-indol-3-yl]-2-[(2-hydroxy-3-phenylpropanoyl)amino]propanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/11050690-85d4-11ee-8100-275a11c65d91.jpg "2D Structure of 3-[7-hydroxy-3-(2-methylbut-3-en-2-yl)-2-oxo-1H-indol-3-yl]-2-[(2-hydroxy-3-phenylpropanoyl)amino]propanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9610 | 96.10% |
| Caco-2 | - | 0.8266 | 82.66% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.6713 | 67.13% |
| OATP2B1 inhibitior | - | 0.8619 | 86.19% |
| OATP1B1 inhibitior | + | 0.8621 | 86.21% |
| OATP1B3 inhibitior | + | 0.9326 | 93.26% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.9048 | 90.48% |
| P-glycoprotein inhibitior | - | 0.6030 | 60.30% |
| P-glycoprotein substrate | - | 0.5170 | 51.70% |
| CYP3A4 substrate | + | 0.6201 | 62.01% |
| CYP2C9 substrate | - | 0.8070 | 80.70% |
| CYP2D6 substrate | - | 0.8153 | 81.53% |
| CYP3A4 inhibition | - | 0.8740 | 87.40% |
| CYP2C9 inhibition | - | 0.7135 | 71.35% |
| CYP2C19 inhibition | - | 0.7762 | 77.62% |
| CYP2D6 inhibition | - | 0.8773 | 87.73% |
| CYP1A2 inhibition | - | 0.8010 | 80.10% |
| CYP2C8 inhibition | - | 0.6341 | 63.41% |
| CYP inhibitory promiscuity | - | 0.6317 | 63.17% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.5364 | 53.64% |
| Eye corrosion | - | 0.9919 | 99.19% |
| Eye irritation | - | 0.9540 | 95.40% |
| Skin irritation | - | 0.7825 | 78.25% |
| Skin corrosion | - | 0.9266 | 92.66% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5514 | 55.14% |
| Micronuclear | + | 0.8000 | 80.00% |
| Hepatotoxicity | - | 0.5000 | 50.00% |
| skin sensitisation | - | 0.8476 | 84.76% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | - | 0.7781 | 77.81% |
| Acute Oral Toxicity (c) | III | 0.6184 | 61.84% |
| Estrogen receptor binding | + | 0.6457 | 64.57% |
| Androgen receptor binding | + | 0.6893 | 68.93% |
| Thyroid receptor binding | + | 0.5625 | 56.25% |
| Glucocorticoid receptor binding | + | 0.7332 | 73.32% |
| Aromatase binding | - | 0.4879 | 48.79% |
| PPAR gamma | + | 0.6704 | 67.04% |
| Honey bee toxicity | - | 0.8040 | 80.40% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.7100 | 71.00% |
| Fish aquatic toxicity | + | 0.9895 | 98.95% |
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 | 99.63% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.30% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.30% | 95.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.20% | 90.17% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 91.42% | 90.20% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.41% | 94.45% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 90.32% | 93.03% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.65% | 96.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.07% | 93.56% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 86.43% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.79% | 99.23% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 83.41% | 94.62% |
| CHEMBL5028 | O14672 | ADAM10 | 82.77% | 97.50% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.65% | 95.50% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.36% | 99.17% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 82.30% | 92.29% |
| CHEMBL1944 | P08473 | Neprilysin | 82.04% | 92.63% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.03% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.92% | 86.33% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 80.65% | 97.64% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.60% | 94.73% |
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 | 139590598 |
| LOTUS | LTS0035428 |
| wikiData | Q104197932 |