2-[(2-hydroxy-3-phenylpropanoyl)amino]-3-[3-(2-methylbut-3-en-2-yl)-2-oxo-1H-indol-3-yl]propanoic acid
| Internal ID | 943cc7ce-45e4-46d3-ad59-28355693aca8 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > N-acyl-alpha amino acids |
| IUPAC Name | 2-[(2-hydroxy-3-phenylpropanoyl)amino]-3-[3-(2-methylbut-3-en-2-yl)-2-oxo-1H-indol-3-yl]propanoic acid |
| SMILES (Canonical) | CC(C)(C=C)C1(C2=CC=CC=C2NC1=O)CC(C(=O)O)NC(=O)C(CC3=CC=CC=C3)O |
| SMILES (Isomeric) | CC(C)(C=C)C1(C2=CC=CC=C2NC1=O)CC(C(=O)O)NC(=O)C(CC3=CC=CC=C3)O |
| InChI | InChI=1S/C25H28N2O5/c1-4-24(2,3)25(17-12-8-9-13-18(17)27-23(25)32)15-19(22(30)31)26-21(29)20(28)14-16-10-6-5-7-11-16/h4-13,19-20,28H,1,14-15H2,2-3H3,(H,26,29)(H,27,32)(H,30,31) |
| InChI Key | QZMIWNADYPPZTF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H28N2O5 |
| Molecular Weight | 436.50 g/mol |
| Exact Mass | 436.19982200 g/mol |
| Topological Polar Surface Area (TPSA) | 116.00 Ų |
| XlogP | 3.20 |
| Atomic LogP (AlogP) | 2.65 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
![2D Structure of 2-[(2-hydroxy-3-phenylpropanoyl)amino]-3-[3-(2-methylbut-3-en-2-yl)-2-oxo-1H-indol-3-yl]propanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/b713ff50-8260-11ee-bf59-3dde23b156c6.jpg "2D Structure of 2-[(2-hydroxy-3-phenylpropanoyl)amino]-3-[3-(2-methylbut-3-en-2-yl)-2-oxo-1H-indol-3-yl]propanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9412 | 94.12% |
| Caco-2 | - | 0.8168 | 81.68% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.6475 | 64.75% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8633 | 86.33% |
| OATP1B3 inhibitior | + | 0.9323 | 93.23% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.8431 | 84.31% |
| P-glycoprotein inhibitior | - | 0.6373 | 63.73% |
| P-glycoprotein substrate | - | 0.6350 | 63.50% |
| CYP3A4 substrate | + | 0.6023 | 60.23% |
| CYP2C9 substrate | - | 0.8080 | 80.80% |
| CYP2D6 substrate | - | 0.8280 | 82.80% |
| CYP3A4 inhibition | - | 0.8383 | 83.83% |
| CYP2C9 inhibition | - | 0.7536 | 75.36% |
| CYP2C19 inhibition | - | 0.7848 | 78.48% |
| CYP2D6 inhibition | - | 0.8866 | 88.66% |
| CYP1A2 inhibition | - | 0.8301 | 83.01% |
| CYP2C8 inhibition | - | 0.6934 | 69.34% |
| CYP inhibitory promiscuity | - | 0.6664 | 66.64% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.5537 | 55.37% |
| Eye corrosion | - | 0.9921 | 99.21% |
| Eye irritation | - | 0.9665 | 96.65% |
| Skin irritation | - | 0.7827 | 78.27% |
| Skin corrosion | - | 0.9305 | 93.05% |
| Ames mutagenesis | - | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5072 | 50.72% |
| Micronuclear | + | 0.8100 | 81.00% |
| Hepatotoxicity | + | 0.5375 | 53.75% |
| skin sensitisation | - | 0.8506 | 85.06% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | - | 0.6472 | 64.72% |
| Acute Oral Toxicity (c) | III | 0.5938 | 59.38% |
| Estrogen receptor binding | + | 0.6461 | 64.61% |
| Androgen receptor binding | + | 0.7231 | 72.31% |
| Thyroid receptor binding | + | 0.5623 | 56.23% |
| Glucocorticoid receptor binding | + | 0.7163 | 71.63% |
| Aromatase binding | + | 0.5231 | 52.31% |
| PPAR gamma | + | 0.6502 | 65.02% |
| Honey bee toxicity | - | 0.8296 | 82.96% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.6900 | 69.00% |
| Fish aquatic toxicity | + | 0.9843 | 98.43% |
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 | 99.49% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.79% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.42% | 90.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.00% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.68% | 96.09% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 89.17% | 94.62% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 88.83% | 93.03% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.98% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.86% | 94.45% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.69% | 90.00% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 84.72% | 90.20% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 84.39% | 100.00% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 83.40% | 97.64% |
| CHEMBL5028 | O14672 | ADAM10 | 81.86% | 97.50% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.71% | 99.17% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.58% | 95.50% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 81.22% | 94.23% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.11% | 91.07% |
| CHEMBL1944 | P08473 | Neprilysin | 80.38% | 92.63% |
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 | 163002752 |
| LOTUS | LTS0218510 |
| wikiData | Q104196387 |