2-[2-(2,3-Dihydroxy-3-methylbutyl)-4-hydroxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
| Internal ID | f2f8eedc-dac9-42b1-af04-0ebf249a2684 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides |
| IUPAC Name | 2-[2-(2,3-dihydroxy-3-methylbutyl)-4-hydroxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H26O9/c1-17(2,24)12(20)6-8-5-9(19)3-4-10(8)25-16-15(23)14(22)13(21)11(7-18)26-16/h3-5,11-16,18-24H,6-7H2,1-2H3 |
| InChI Key | RWYAWVSDAVROAY-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H26O9 |
| Molecular Weight | 374.40 g/mol |
| Exact Mass | 374.15768240 g/mol |
| Topological Polar Surface Area (TPSA) | 160.00 Ų |
| XlogP | -1.00 |
| Atomic LogP (AlogP) | -1.75 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 6 |
| ACon1_001888 |
| AKOS040739800 |
| NCGC00180036-01 |
| T130745 |
![2D Structure of 2-[2-(2,3-Dihydroxy-3-methylbutyl)-4-hydroxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/2-2-23-dihydroxy-3-methylbutyl-4-hydroxyphenoxy-6-hydroxymethyloxane-345-triol.jpg "2D Structure of 2-[2-(2,3-Dihydroxy-3-methylbutyl)-4-hydroxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.5666 | 56.66% |
| Caco-2 | - | 0.8556 | 85.56% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.7403 | 74.03% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9021 | 90.21% |
| OATP1B3 inhibitior | + | 0.9441 | 94.41% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.8884 | 88.84% |
| P-glycoprotein inhibitior | - | 0.8752 | 87.52% |
| P-glycoprotein substrate | - | 0.8435 | 84.35% |
| CYP3A4 substrate | + | 0.5223 | 52.23% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8182 | 81.82% |
| CYP3A4 inhibition | - | 0.9125 | 91.25% |
| CYP2C9 inhibition | - | 0.8555 | 85.55% |
| CYP2C19 inhibition | - | 0.9030 | 90.30% |
| CYP2D6 inhibition | - | 0.9193 | 91.93% |
| CYP1A2 inhibition | - | 0.7221 | 72.21% |
| CYP2C8 inhibition | + | 0.4877 | 48.77% |
| CYP inhibitory promiscuity | - | 0.8612 | 86.12% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6852 | 68.52% |
| Eye corrosion | - | 0.9925 | 99.25% |
| Eye irritation | - | 0.9724 | 97.24% |
| Skin irritation | - | 0.8053 | 80.53% |
| Skin corrosion | - | 0.9364 | 93.64% |
| Ames mutagenesis | - | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4472 | 44.72% |
| Micronuclear | - | 0.6523 | 65.23% |
| Hepatotoxicity | - | 0.7500 | 75.00% |
| skin sensitisation | - | 0.8151 | 81.51% |
| Respiratory toxicity | - | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.6111 | 61.11% |
| Mitochondrial toxicity | - | 0.6250 | 62.50% |
| Nephrotoxicity | - | 0.6421 | 64.21% |
| Acute Oral Toxicity (c) | III | 0.7299 | 72.99% |
| Estrogen receptor binding | + | 0.6485 | 64.85% |
| Androgen receptor binding | - | 0.6116 | 61.16% |
| Thyroid receptor binding | + | 0.5631 | 56.31% |
| Glucocorticoid receptor binding | - | 0.4635 | 46.35% |
| Aromatase binding | + | 0.6134 | 61.34% |
| PPAR gamma | + | 0.6896 | 68.96% |
| Honey bee toxicity | - | 0.7452 | 74.52% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.7000 | 70.00% |
| Fish aquatic toxicity | + | 0.7601 | 76.01% |
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 | 97.08% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.50% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.24% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.85% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.94% | 99.17% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 89.85% | 89.62% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 88.22% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.69% | 86.33% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 84.72% | 91.49% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.50% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.22% | 89.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.70% | 85.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.46% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.29% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 23760115 |
| LOTUS | LTS0241375 |
| wikiData | Q104197017 |