1-O-(indol-3-ylacetyl)-beta-D-glucose
| Internal ID | 1a002ac7-f10b-42f1-bfca-63cdf1e32787 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Indolyl carboxylic acids and derivatives > Indole-3-acetic acid derivatives |
| IUPAC Name | [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-(1H-indol-3-yl)acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H19NO7/c18-7-11-13(20)14(21)15(22)16(23-11)24-12(19)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-18,20-22H,5,7H2/t11-,13-,14+,15-,16+/m1/s1 |
| InChI Key | HHDMMUWDSFASNB-JZYAIQKZSA-N |
| Popularity | 16 references in papers |
| Molecular Formula | C16H19NO7 |
| Molecular Weight | 337.32 g/mol |
| Exact Mass | 337.11615195 g/mol |
| Topological Polar Surface Area (TPSA) | 132.00 Ų |
| XlogP | -0.30 |
| Atomic LogP (AlogP) | -0.95 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 4 |
| 19817-95-9 |
| 1-O-Indol-3-ylacetyl-beta-D-glucose |
| 1-O-Indol-3-ylacetylglucose |
| beta-D-Glucopyranose, 1-(1H-indole-3-acetate) |
| Indole-3-acetyl beta-D-Glucopyranose |
| 1-O-(indol-3-ylacetyl)-beta-D-glucose |
| Indole-3-acetyl-beta-1-D-glucoside |
| indole-3-acetic acid beta-D-glucoside |
| 1-O-(indol-3-yl)acetyl-beta-D-glucose |
| [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-(1H-indol-3-yl)acetate |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.5895 | 58.95% |
| Caco-2 | - | 0.8278 | 82.78% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.3933 | 39.33% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9012 | 90.12% |
| OATP1B3 inhibitior | + | 0.9482 | 94.82% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.7579 | 75.79% |
| P-glycoprotein inhibitior | - | 0.8857 | 88.57% |
| P-glycoprotein substrate | - | 0.9226 | 92.26% |
| CYP3A4 substrate | + | 0.5744 | 57.44% |
| CYP2C9 substrate | - | 0.8099 | 80.99% |
| CYP2D6 substrate | - | 0.8251 | 82.51% |
| CYP3A4 inhibition | - | 0.9571 | 95.71% |
| CYP2C9 inhibition | - | 0.9352 | 93.52% |
| CYP2C19 inhibition | - | 0.8981 | 89.81% |
| CYP2D6 inhibition | - | 0.9002 | 90.02% |
| CYP1A2 inhibition | - | 0.7117 | 71.17% |
| CYP2C8 inhibition | - | 0.6833 | 68.33% |
| CYP inhibitory promiscuity | - | 0.7395 | 73.95% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.6445 | 64.45% |
| Eye corrosion | - | 0.9931 | 99.31% |
| Eye irritation | - | 0.9250 | 92.50% |
| Skin irritation | - | 0.8418 | 84.18% |
| Skin corrosion | - | 0.9629 | 96.29% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5141 | 51.41% |
| Micronuclear | + | 0.7200 | 72.00% |
| Hepatotoxicity | - | 0.8424 | 84.24% |
| skin sensitisation | - | 0.8824 | 88.24% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | - | 0.7812 | 78.12% |
| Acute Oral Toxicity (c) | III | 0.5522 | 55.22% |
| Estrogen receptor binding | - | 0.4853 | 48.53% |
| Androgen receptor binding | - | 0.7171 | 71.71% |
| Thyroid receptor binding | - | 0.5451 | 54.51% |
| Glucocorticoid receptor binding | + | 0.6736 | 67.36% |
| Aromatase binding | + | 0.6183 | 61.83% |
| PPAR gamma | - | 0.5000 | 50.00% |
| Honey bee toxicity | - | 0.8052 | 80.52% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.7855 | 78.55% |
| Fish aquatic toxicity | - | 0.6695 | 66.95% |
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 | 99.54% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.58% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.78% | 95.56% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 90.56% | 94.23% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 90.32% | 94.62% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.45% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.08% | 89.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.44% | 94.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 86.46% | 92.62% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.02% | 97.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.98% | 94.73% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 81.80% | 94.08% |
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 | 440255 |
| LOTUS | LTS0007748 |
| wikiData | Q27102748 |