3-[3-(2-hydroxyethyl)-1H-indol-2-yl]-3-(1H-indol-3-yl)propane-1,2-diol
| Internal ID | d40d74eb-9344-4e02-b708-376d35ef8d53 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Indoles > 3-alkylindoles |
| IUPAC Name | 3-[3-(2-hydroxyethyl)-1H-indol-2-yl]-3-(1H-indol-3-yl)propane-1,2-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H22N2O3/c24-10-9-15-13-5-2-4-8-18(13)23-21(15)20(19(26)12-25)16-11-22-17-7-3-1-6-14(16)17/h1-8,11,19-20,22-26H,9-10,12H2 |
| InChI Key | GTKKLIYNQCXJMH-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H22N2O3 |
| Molecular Weight | 350.40 g/mol |
| Exact Mass | 350.16304257 g/mol |
| Topological Polar Surface Area (TPSA) | 92.30 Ų |
| XlogP | 2.20 |
| Atomic LogP (AlogP) | 2.67 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of 3-[3-(2-hydroxyethyl)-1H-indol-2-yl]-3-(1H-indol-3-yl)propane-1,2-diol](https://plantaedb.com/storage/docs/compounds/2023/11/3-3-2-hydroxyethyl-1h-indol-2-yl-3-1h-indol-3-ylpropane-12-diol.jpg "2D Structure of 3-[3-(2-hydroxyethyl)-1H-indol-2-yl]-3-(1H-indol-3-yl)propane-1,2-diol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9462 | 94.62% |
| Caco-2 | - | 0.7010 | 70.10% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.7005 | 70.05% |
| OATP2B1 inhibitior | - | 0.7138 | 71.38% |
| OATP1B1 inhibitior | + | 0.8355 | 83.55% |
| OATP1B3 inhibitior | + | 0.9487 | 94.87% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.8337 | 83.37% |
| P-glycoprotein inhibitior | + | 0.6377 | 63.77% |
| P-glycoprotein substrate | - | 0.6959 | 69.59% |
| CYP3A4 substrate | + | 0.5346 | 53.46% |
| CYP2C9 substrate | - | 0.7977 | 79.77% |
| CYP2D6 substrate | + | 0.3833 | 38.33% |
| CYP3A4 inhibition | - | 0.6878 | 68.78% |
| CYP2C9 inhibition | - | 0.6794 | 67.94% |
| CYP2C19 inhibition | - | 0.5629 | 56.29% |
| CYP2D6 inhibition | - | 0.6760 | 67.60% |
| CYP1A2 inhibition | + | 0.5927 | 59.27% |
| CYP2C8 inhibition | + | 0.4505 | 45.05% |
| CYP inhibitory promiscuity | + | 0.5095 | 50.95% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.6262 | 62.62% |
| Eye corrosion | - | 0.9913 | 99.13% |
| Eye irritation | - | 0.8720 | 87.20% |
| Skin irritation | - | 0.7735 | 77.35% |
| Skin corrosion | - | 0.9315 | 93.15% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7931 | 79.31% |
| Micronuclear | + | 0.5800 | 58.00% |
| Hepatotoxicity | - | 0.7494 | 74.94% |
| skin sensitisation | - | 0.8464 | 84.64% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | - | 0.9192 | 91.92% |
| Acute Oral Toxicity (c) | III | 0.6100 | 61.00% |
| Estrogen receptor binding | + | 0.7780 | 77.80% |
| Androgen receptor binding | + | 0.6300 | 63.00% |
| Thyroid receptor binding | + | 0.6006 | 60.06% |
| Glucocorticoid receptor binding | + | 0.6062 | 60.62% |
| Aromatase binding | + | 0.7689 | 76.89% |
| PPAR gamma | + | 0.7651 | 76.51% |
| Honey bee toxicity | - | 0.8395 | 83.95% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.6700 | 67.00% |
| Fish aquatic toxicity | - | 0.8786 | 87.86% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.44% | 91.11% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 94.15% | 83.10% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.98% | 98.95% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 92.92% | 94.62% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 92.47% | 88.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.53% | 96.09% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 89.65% | 98.59% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.29% | 95.56% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 87.35% | 95.56% |
| CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 85.84% | 89.44% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.27% | 98.75% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 83.64% | 87.45% |
| CHEMBL3902 | P09211 | Glutathione S-transferase Pi | 83.27% | 93.81% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 82.58% | 86.92% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 81.80% | 94.08% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.78% | 94.45% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 81.42% | 94.23% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 139585205 |
| LOTUS | LTS0085682 |
| wikiData | Q77385879 |