[(2R)-1-(1H-indol-3-yl)-4-methyl-3-oxohexan-2-yl] acetate
| Internal ID | 147be598-2d04-44d1-bbf0-fcdf77dec263 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Indoles > 3-alkylindoles |
| IUPAC Name | [(2R)-1-(1H-indol-3-yl)-4-methyl-3-oxohexan-2-yl] acetate |
| SMILES (Canonical) | CCC(C)C(=O)C(CC1=CNC2=CC=CC=C21)OC(=O)C |
| SMILES (Isomeric) | CCC(C)C(=O)[C@@H](CC1=CNC2=CC=CC=C21)OC(=O)C |
| InChI | InChI=1S/C17H21NO3/c1-4-11(2)17(20)16(21-12(3)19)9-13-10-18-15-8-6-5-7-14(13)15/h5-8,10-11,16,18H,4,9H2,1-3H3/t11?,16-/m1/s1 |
| InChI Key | QIUGSZAEYGGUPJ-WVQRXBFSSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H21NO3 |
| Molecular Weight | 287.35 g/mol |
| Exact Mass | 287.15214353 g/mol |
| Topological Polar Surface Area (TPSA) | 59.20 Ų |
| XlogP | 3.40 |
| Atomic LogP (AlogP) | 3.26 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of [(2R)-1-(1H-indol-3-yl)-4-methyl-3-oxohexan-2-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/2r-1-1h-indol-3-yl-4-methyl-3-oxohexan-2-yl-acetate.jpg "2D Structure of [(2R)-1-(1H-indol-3-yl)-4-methyl-3-oxohexan-2-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9965 | 99.65% |
| Caco-2 | + | 0.8910 | 89.10% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.5780 | 57.80% |
| OATP2B1 inhibitior | - | 0.8586 | 85.86% |
| OATP1B1 inhibitior | + | 0.9143 | 91.43% |
| OATP1B3 inhibitior | + | 0.9281 | 92.81% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.6662 | 66.62% |
| P-glycoprotein inhibitior | - | 0.8501 | 85.01% |
| P-glycoprotein substrate | - | 0.6985 | 69.85% |
| CYP3A4 substrate | + | 0.5248 | 52.48% |
| CYP2C9 substrate | - | 0.6107 | 61.07% |
| CYP2D6 substrate | - | 0.8019 | 80.19% |
| CYP3A4 inhibition | - | 0.7544 | 75.44% |
| CYP2C9 inhibition | + | 0.5567 | 55.67% |
| CYP2C19 inhibition | + | 0.6104 | 61.04% |
| CYP2D6 inhibition | - | 0.9269 | 92.69% |
| CYP1A2 inhibition | + | 0.7447 | 74.47% |
| CYP2C8 inhibition | - | 0.6701 | 67.01% |
| CYP inhibitory promiscuity | + | 0.7940 | 79.40% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8443 | 84.43% |
| Carcinogenicity (trinary) | Non-required | 0.5558 | 55.58% |
| Eye corrosion | - | 0.9876 | 98.76% |
| Eye irritation | - | 0.9698 | 96.98% |
| Skin irritation | - | 0.8406 | 84.06% |
| Skin corrosion | - | 0.9522 | 95.22% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8114 | 81.14% |
| Micronuclear | - | 0.5100 | 51.00% |
| Hepatotoxicity | + | 0.5573 | 55.73% |
| skin sensitisation | - | 0.8300 | 83.00% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.6687 | 66.87% |
| Acute Oral Toxicity (c) | III | 0.6316 | 63.16% |
| Estrogen receptor binding | - | 0.5257 | 52.57% |
| Androgen receptor binding | - | 0.6211 | 62.11% |
| Thyroid receptor binding | - | 0.6437 | 64.37% |
| Glucocorticoid receptor binding | + | 0.5878 | 58.78% |
| Aromatase binding | + | 0.6437 | 64.37% |
| PPAR gamma | - | 0.6925 | 69.25% |
| Honey bee toxicity | - | 0.8711 | 87.11% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6149 | 61.49% |
| Fish aquatic toxicity | + | 0.9333 | 93.33% |
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 | 97.87% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.97% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.38% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.65% | 95.56% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 86.96% | 98.59% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 86.73% | 92.62% |
| CHEMBL2535 | P11166 | Glucose transporter | 85.22% | 98.75% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 85.14% | 95.71% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 84.57% | 89.62% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.42% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.19% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.72% | 89.00% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 82.64% | 88.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.44% | 94.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.81% | 96.95% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 81.56% | 97.21% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 80.38% | 83.10% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 80.23% | 94.62% |
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 | 162899985 |
| LOTUS | LTS0046456 |
| wikiData | Q105221791 |