1-(1-b-Glucopyranosyl)-1H-indole-3-carbaldehyde
| Internal ID | cf71c7d9-1158-4952-a7f2-4313ca4c349a |
| Taxonomy | Nucleosides, nucleotides, and analogues > Nucleoside and nucleotide analogues > 1-pyranosylindoles |
| IUPAC Name | 1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]indole-3-carbaldehyde |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H17NO6/c17-6-8-5-16(10-4-2-1-3-9(8)10)15-14(21)13(20)12(19)11(7-18)22-15/h1-6,11-15,18-21H,7H2 |
| InChI Key | WJFHBZYDHHWPRW-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C15H17NO6 |
| Molecular Weight | 307.30 g/mol |
| Exact Mass | 307.10558726 g/mol |
| Topological Polar Surface Area (TPSA) | 112.00 Ų |
| XlogP | -0.80 |
| Atomic LogP (AlogP) | -0.57 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5770 | 57.70% |
| Caco-2 | - | 0.8144 | 81.44% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.3926 | 39.26% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8339 | 83.39% |
| OATP1B3 inhibitior | + | 0.9466 | 94.66% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9566 | 95.66% |
| BSEP inhibitior | - | 0.8334 | 83.34% |
| P-glycoprotein inhibitior | - | 0.8843 | 88.43% |
| P-glycoprotein substrate | - | 0.9266 | 92.66% |
| CYP3A4 substrate | - | 0.5000 | 50.00% |
| CYP2C9 substrate | - | 0.8022 | 80.22% |
| CYP2D6 substrate | - | 0.8245 | 82.45% |
| CYP3A4 inhibition | - | 0.9694 | 96.94% |
| CYP2C9 inhibition | - | 0.9181 | 91.81% |
| CYP2C19 inhibition | - | 0.9158 | 91.58% |
| CYP2D6 inhibition | - | 0.9541 | 95.41% |
| CYP1A2 inhibition | - | 0.7185 | 71.85% |
| CYP2C8 inhibition | - | 0.8202 | 82.02% |
| CYP inhibitory promiscuity | - | 0.8759 | 87.59% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5681 | 56.81% |
| Eye corrosion | - | 0.9905 | 99.05% |
| Eye irritation | - | 0.8174 | 81.74% |
| Skin irritation | - | 0.7929 | 79.29% |
| Skin corrosion | - | 0.9415 | 94.15% |
| Ames mutagenesis | - | 0.5000 | 50.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4683 | 46.83% |
| Micronuclear | + | 0.8900 | 89.00% |
| Hepatotoxicity | + | 0.6000 | 60.00% |
| skin sensitisation | - | 0.8830 | 88.30% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | - | 0.7083 | 70.83% |
| Acute Oral Toxicity (c) | III | 0.3366 | 33.66% |
| Estrogen receptor binding | - | 0.6999 | 69.99% |
| Androgen receptor binding | - | 0.5556 | 55.56% |
| Thyroid receptor binding | - | 0.5883 | 58.83% |
| Glucocorticoid receptor binding | - | 0.6133 | 61.33% |
| Aromatase binding | - | 0.5520 | 55.20% |
| PPAR gamma | + | 0.7258 | 72.58% |
| Honey bee toxicity | - | 0.8790 | 87.90% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.7600 | 76.00% |
| Fish aquatic toxicity | - | 0.7489 | 74.89% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 97.12% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.33% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.77% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.03% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.23% | 89.00% |
| CHEMBL5678 | P34947 | G protein-coupled receptor kinase 5 | 87.38% | 88.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.84% | 94.73% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 83.23% | 95.83% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 82.14% | 95.93% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.06% | 96.00% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 81.07% | 94.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.10% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 74040279 |
| LOTUS | LTS0269989 |
| wikiData | Q75065125 |