2-(Hydroxymethyl)-6-[3-[3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoxy]oxane-3,4,5-triol
| Internal ID | 22016d80-1fb7-47ae-8289-9f4803c0e5d1 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides |
| IUPAC Name | 2-(hydroxymethyl)-6-[3-[3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoxy]oxane-3,4,5-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H32O13/c1-31-12-7-10(3-2-6-32-21-19(29)17(27)15(25)13(8-23)34-21)4-5-11(12)33-22-20(30)18(28)16(26)14(9-24)35-22/h2-5,7,13-30H,6,8-9H2,1H3 |
| InChI Key | FMNBOEFXHLGJLZ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H32O13 |
| Molecular Weight | 504.50 g/mol |
| Exact Mass | 504.18429107 g/mol |
| Topological Polar Surface Area (TPSA) | 208.00 Ų |
| XlogP | -2.10 |
| Atomic LogP (AlogP) | -3.30 |
| H-Bond Acceptor | 13 |
| H-Bond Donor | 8 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
![2D Structure of 2-(Hydroxymethyl)-6-[3-[3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoxy]oxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/11136c50-8161-11ee-8a77-078d29988539.jpg "2D Structure of 2-(Hydroxymethyl)-6-[3-[3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoxy]oxane-3,4,5-triol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.8241 | 82.41% |
| Caco-2 | - | 0.8657 | 86.57% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.5469 | 54.69% |
| OATP2B1 inhibitior | - | 0.8577 | 85.77% |
| OATP1B1 inhibitior | + | 0.8714 | 87.14% |
| OATP1B3 inhibitior | + | 0.9786 | 97.86% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.4878 | 48.78% |
| P-glycoprotein inhibitior | - | 0.6616 | 66.16% |
| P-glycoprotein substrate | - | 0.8761 | 87.61% |
| CYP3A4 substrate | + | 0.5275 | 52.75% |
| CYP2C9 substrate | + | 0.5811 | 58.11% |
| CYP2D6 substrate | - | 0.8036 | 80.36% |
| CYP3A4 inhibition | - | 0.9183 | 91.83% |
| CYP2C9 inhibition | - | 0.8866 | 88.66% |
| CYP2C19 inhibition | - | 0.8400 | 84.00% |
| CYP2D6 inhibition | - | 0.8983 | 89.83% |
| CYP1A2 inhibition | - | 0.9160 | 91.60% |
| CYP2C8 inhibition | + | 0.5422 | 54.22% |
| CYP inhibitory promiscuity | - | 0.6308 | 63.08% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6161 | 61.61% |
| Eye corrosion | - | 0.9903 | 99.03% |
| Eye irritation | - | 0.9368 | 93.68% |
| Skin irritation | - | 0.8347 | 83.47% |
| Skin corrosion | - | 0.9539 | 95.39% |
| Ames mutagenesis | - | 0.7300 | 73.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7241 | 72.41% |
| Micronuclear | - | 0.5741 | 57.41% |
| Hepatotoxicity | - | 0.8322 | 83.22% |
| skin sensitisation | - | 0.8298 | 82.98% |
| Respiratory toxicity | - | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.5333 | 53.33% |
| Mitochondrial toxicity | - | 0.7875 | 78.75% |
| Nephrotoxicity | - | 0.8186 | 81.86% |
| Acute Oral Toxicity (c) | III | 0.7356 | 73.56% |
| Estrogen receptor binding | + | 0.6621 | 66.21% |
| Androgen receptor binding | - | 0.6071 | 60.71% |
| Thyroid receptor binding | - | 0.5112 | 51.12% |
| Glucocorticoid receptor binding | - | 0.4737 | 47.37% |
| Aromatase binding | - | 0.5000 | 50.00% |
| PPAR gamma | + | 0.6113 | 61.13% |
| Honey bee toxicity | - | 0.8391 | 83.91% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | - | 0.4935 | 49.35% |
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 |
|---|---|---|---|---|
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 97.04% | 96.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.36% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.04% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.97% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.84% | 99.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.81% | 89.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.63% | 94.73% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 86.80% | 91.49% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 86.60% | 89.62% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 86.53% | 86.92% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.31% | 95.56% |
| CHEMBL3194 | P02766 | Transthyretin | 81.69% | 90.71% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.65% | 95.89% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.58% | 92.94% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162866219 |
| LOTUS | LTS0171110 |
| wikiData | Q104997931 |