Methyl 1-(3,4-dihydroxy-2-methylbutan-2-yl)indole-3-carboxylate
| Internal ID | dc8d80e9-e7b5-4a04-a33c-dfd6ea375481 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Indolecarboxylic acids and derivatives |
| IUPAC Name | methyl 1-(3,4-dihydroxy-2-methylbutan-2-yl)indole-3-carboxylate |
| SMILES (Canonical) | CC(C)(C(CO)O)N1C=C(C2=CC=CC=C21)C(=O)OC |
| SMILES (Isomeric) | CC(C)(C(CO)O)N1C=C(C2=CC=CC=C21)C(=O)OC |
| InChI | InChI=1S/C15H19NO4/c1-15(2,13(18)9-17)16-8-11(14(19)20-3)10-6-4-5-7-12(10)16/h4-8,13,17-18H,9H2,1-3H3 |
| InChI Key | BLYSKLWIPQGBES-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H19NO4 |
| Molecular Weight | 277.31 g/mol |
| Exact Mass | 277.13140809 g/mol |
| Topological Polar Surface Area (TPSA) | 71.70 Ų |
| XlogP | 1.10 |
| Atomic LogP (AlogP) | 1.52 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8541 | 85.41% |
| Caco-2 | + | 0.8088 | 80.88% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.5694 | 56.94% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9264 | 92.64% |
| OATP1B3 inhibitior | + | 0.9355 | 93.55% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.6176 | 61.76% |
| P-glycoprotein inhibitior | - | 0.9450 | 94.50% |
| P-glycoprotein substrate | - | 0.6858 | 68.58% |
| CYP3A4 substrate | + | 0.5486 | 54.86% |
| CYP2C9 substrate | - | 0.7940 | 79.40% |
| CYP2D6 substrate | - | 0.8602 | 86.02% |
| CYP3A4 inhibition | - | 0.7021 | 70.21% |
| CYP2C9 inhibition | - | 0.7833 | 78.33% |
| CYP2C19 inhibition | - | 0.7994 | 79.94% |
| CYP2D6 inhibition | - | 0.9010 | 90.10% |
| CYP1A2 inhibition | - | 0.5095 | 50.95% |
| CYP2C8 inhibition | - | 0.7791 | 77.91% |
| CYP inhibitory promiscuity | - | 0.7731 | 77.31% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.5704 | 57.04% |
| Eye corrosion | - | 0.9876 | 98.76% |
| Eye irritation | - | 0.8730 | 87.30% |
| Skin irritation | - | 0.7964 | 79.64% |
| Skin corrosion | - | 0.9412 | 94.12% |
| Ames mutagenesis | - | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6760 | 67.60% |
| Micronuclear | + | 0.6400 | 64.00% |
| Hepatotoxicity | - | 0.5644 | 56.44% |
| skin sensitisation | - | 0.8510 | 85.10% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.7600 | 76.00% |
| Acute Oral Toxicity (c) | III | 0.5719 | 57.19% |
| Estrogen receptor binding | + | 0.6974 | 69.74% |
| Androgen receptor binding | - | 0.5769 | 57.69% |
| Thyroid receptor binding | - | 0.5556 | 55.56% |
| Glucocorticoid receptor binding | - | 0.7560 | 75.60% |
| Aromatase binding | - | 0.5163 | 51.63% |
| PPAR gamma | + | 0.5372 | 53.72% |
| Honey bee toxicity | - | 0.9222 | 92.22% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.7300 | 73.00% |
| Fish aquatic toxicity | - | 0.6191 | 61.91% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.42% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.30% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.24% | 85.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.59% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.47% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.61% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.70% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.05% | 86.33% |
| CHEMBL5028 | O14672 | ADAM10 | 83.78% | 97.50% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.40% | 97.14% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 82.57% | 83.82% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.14% | 99.17% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.91% | 98.75% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 81.16% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.85% | 94.45% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 21585729 |
| LOTUS | LTS0235464 |
| wikiData | Q104086264 |