2-[2-[3-hydroxy-1-(1H-indol-3-yl)-2-methoxypropyl]-1H-indol-3-yl]acetic acid
| Internal ID | 246de145-0c0d-4c31-8aa8-d487884bd4c1 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Indolyl carboxylic acids and derivatives > Indole-3-acetic acid derivatives |
| IUPAC Name | 2-[2-[3-hydroxy-1-(1H-indol-3-yl)-2-methoxypropyl]-1H-indol-3-yl]acetic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H22N2O4/c1-28-19(12-25)21(16-11-23-17-8-4-2-7-14(16)17)22-15(10-20(26)27)13-6-3-5-9-18(13)24-22/h2-9,11,19,21,23-25H,10,12H2,1H3,(H,26,27) |
| InChI Key | MQRYPXXPMWCWNO-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H22N2O4 |
| Molecular Weight | 378.40 g/mol |
| Exact Mass | 378.15795719 g/mol |
| Topological Polar Surface Area (TPSA) | 98.30 Ų |
| XlogP | 2.60 |
| Atomic LogP (AlogP) | 3.42 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of 2-[2-[3-hydroxy-1-(1H-indol-3-yl)-2-methoxypropyl]-1H-indol-3-yl]acetic acid](https://plantaedb.com/storage/docs/compounds/2023/11/2-2-3-hydroxy-1-1h-indol-3-yl-2-methoxypropyl-1h-indol-3-ylacetic-acid.jpg "2D Structure of 2-[2-[3-hydroxy-1-(1H-indol-3-yl)-2-methoxypropyl]-1H-indol-3-yl]acetic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9780 | 97.80% |
| Caco-2 | - | 0.6046 | 60.46% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.7229 | 72.29% |
| OATP2B1 inhibitior | - | 0.5807 | 58.07% |
| OATP1B1 inhibitior | + | 0.8433 | 84.33% |
| OATP1B3 inhibitior | + | 0.9406 | 94.06% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.8691 | 86.91% |
| P-glycoprotein inhibitior | + | 0.6296 | 62.96% |
| P-glycoprotein substrate | - | 0.7064 | 70.64% |
| CYP3A4 substrate | + | 0.5602 | 56.02% |
| CYP2C9 substrate | - | 0.7929 | 79.29% |
| CYP2D6 substrate | - | 0.7989 | 79.89% |
| CYP3A4 inhibition | - | 0.6115 | 61.15% |
| CYP2C9 inhibition | - | 0.6627 | 66.27% |
| CYP2C19 inhibition | - | 0.6146 | 61.46% |
| CYP2D6 inhibition | - | 0.8519 | 85.19% |
| CYP1A2 inhibition | + | 0.7119 | 71.19% |
| CYP2C8 inhibition | - | 0.5805 | 58.05% |
| CYP inhibitory promiscuity | + | 0.6258 | 62.58% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.6421 | 64.21% |
| Eye corrosion | - | 0.9932 | 99.32% |
| Eye irritation | - | 0.9348 | 93.48% |
| Skin irritation | - | 0.8062 | 80.62% |
| Skin corrosion | - | 0.9525 | 95.25% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7561 | 75.61% |
| Micronuclear | + | 0.7100 | 71.00% |
| Hepatotoxicity | - | 0.5697 | 56.97% |
| skin sensitisation | - | 0.8876 | 88.76% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | - | 0.8874 | 88.74% |
| Acute Oral Toxicity (c) | III | 0.6583 | 65.83% |
| Estrogen receptor binding | + | 0.6070 | 60.70% |
| Androgen receptor binding | + | 0.6765 | 67.65% |
| Thyroid receptor binding | - | 0.5443 | 54.43% |
| Glucocorticoid receptor binding | + | 0.6874 | 68.74% |
| Aromatase binding | + | 0.5184 | 51.84% |
| PPAR gamma | + | 0.6560 | 65.60% |
| Honey bee toxicity | - | 0.8570 | 85.70% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6700 | 67.00% |
| Fish aquatic toxicity | - | 0.4527 | 45.27% |
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 | 97.83% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.53% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.38% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.55% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.42% | 94.45% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 89.62% | 94.62% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 89.56% | 94.08% |
| CHEMBL2535 | P11166 | Glucose transporter | 86.91% | 98.75% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.53% | 99.17% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 83.43% | 94.23% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.64% | 96.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.74% | 89.00% |
| CHEMBL5028 | O14672 | ADAM10 | 80.54% | 97.50% |
| CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 80.40% | 89.44% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 80.09% | 92.67% |
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 | 139585460 |
| LOTUS | LTS0116403 |
| wikiData | Q77422974 |