1-(1-b-Glucopyranosyl)-3-(methoxymethyl)-1H-indole
| Internal ID | 50c32d9f-8310-4516-9226-f4cb34a9814c |
| Taxonomy | Nucleosides, nucleotides, and analogues > Nucleoside and nucleotide analogues > 1-pyranosylindoles |
| IUPAC Name | 2-(hydroxymethyl)-6-[3-(methoxymethyl)indol-1-yl]oxane-3,4,5-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H21NO6/c1-22-8-9-6-17(11-5-3-2-4-10(9)11)16-15(21)14(20)13(19)12(7-18)23-16/h2-6,12-16,18-21H,7-8H2,1H3 |
| InChI Key | XZDCHQRYXMVBHS-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C16H21NO6 |
| Molecular Weight | 323.34 g/mol |
| Exact Mass | 323.13688739 g/mol |
| Topological Polar Surface Area (TPSA) | 104.00 Ų |
| XlogP | -0.60 |
| Atomic LogP (AlogP) | -0.24 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.6239 | 62.39% |
| Caco-2 | - | 0.7762 | 77.62% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Lysosomes | 0.3000 | 30.00% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8956 | 89.56% |
| OATP1B3 inhibitior | + | 0.9489 | 94.89% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.7460 | 74.60% |
| P-glycoprotein inhibitior | - | 0.8790 | 87.90% |
| P-glycoprotein substrate | - | 0.8880 | 88.80% |
| CYP3A4 substrate | + | 0.5725 | 57.25% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7606 | 76.06% |
| CYP3A4 inhibition | - | 0.9050 | 90.50% |
| CYP2C9 inhibition | - | 0.8503 | 85.03% |
| CYP2C19 inhibition | - | 0.7937 | 79.37% |
| CYP2D6 inhibition | - | 0.8906 | 89.06% |
| CYP1A2 inhibition | - | 0.7827 | 78.27% |
| CYP2C8 inhibition | - | 0.7620 | 76.20% |
| CYP inhibitory promiscuity | - | 0.7674 | 76.74% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.5462 | 54.62% |
| Eye corrosion | - | 0.9878 | 98.78% |
| Eye irritation | - | 0.9836 | 98.36% |
| Skin irritation | - | 0.7894 | 78.94% |
| Skin corrosion | - | 0.9369 | 93.69% |
| Ames mutagenesis | + | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3793 | 37.93% |
| Micronuclear | + | 0.8100 | 81.00% |
| Hepatotoxicity | + | 0.5263 | 52.63% |
| skin sensitisation | - | 0.8776 | 87.76% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | - | 0.7108 | 71.08% |
| Acute Oral Toxicity (c) | III | 0.4984 | 49.84% |
| Estrogen receptor binding | - | 0.6863 | 68.63% |
| Androgen receptor binding | - | 0.5561 | 55.61% |
| Thyroid receptor binding | - | 0.5323 | 53.23% |
| Glucocorticoid receptor binding | - | 0.6031 | 60.31% |
| Aromatase binding | - | 0.6018 | 60.18% |
| PPAR gamma | - | 0.5316 | 53.16% |
| Honey bee toxicity | - | 0.8421 | 84.21% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | - | 0.8269 | 82.69% |
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 | 97.29% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.11% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.40% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.67% | 95.56% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 90.31% | 95.93% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.30% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.31% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.74% | 94.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.88% | 97.25% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.89% | 85.14% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 82.85% | 95.83% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.65% | 94.73% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 82.38% | 90.08% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.06% | 92.62% |
| CHEMBL5678 | P34947 | G protein-coupled receptor kinase 5 | 80.97% | 88.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139584628 |
| LOTUS | LTS0006449 |
| wikiData | Q77372753 |