[3,4-Dihydroxy-5-[[3,4,5-trihydroxy-6-(3,4,5-trimethoxyphenoxy)oxan-2-yl]methoxy]oxolan-3-yl]methyl 4-methoxybenzoate
| Internal ID | 8edef5cd-1ebd-4dfa-bf40-1601fcc544f9 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides |
| IUPAC Name | [3,4-dihydroxy-5-[[3,4,5-trihydroxy-6-(3,4,5-trimethoxyphenoxy)oxan-2-yl]methoxy]oxolan-3-yl]methyl 4-methoxybenzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H36O15/c1-35-15-7-5-14(6-8-15)25(33)40-12-28(34)13-41-27(24(28)32)39-11-19-20(29)21(30)22(31)26(43-19)42-16-9-17(36-2)23(38-4)18(10-16)37-3/h5-10,19-22,24,26-27,29-32,34H,11-13H2,1-4H3 |
| InChI Key | CYCDWLJKDQJNEU-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H36O15 |
| Molecular Weight | 612.60 g/mol |
| Exact Mass | 612.20542044 g/mol |
| Topological Polar Surface Area (TPSA) | 201.00 Ų |
| XlogP | -0.40 |
| Atomic LogP (AlogP) | -0.77 |
| H-Bond Acceptor | 15 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 12 |
| There are no found synonyms. |
![2D Structure of [3,4-Dihydroxy-5-[[3,4,5-trihydroxy-6-(3,4,5-trimethoxyphenoxy)oxan-2-yl]methoxy]oxolan-3-yl]methyl 4-methoxybenzoate](https://plantaedb.com/storage/docs/compounds/2023/11/6a8ba190-8595-11ee-8599-3d007d9a40c1.jpg "2D Structure of [3,4-Dihydroxy-5-[[3,4,5-trihydroxy-6-(3,4,5-trimethoxyphenoxy)oxan-2-yl]methoxy]oxolan-3-yl]methyl 4-methoxybenzoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5754 | 57.54% |
| Caco-2 | - | 0.8707 | 87.07% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.7368 | 73.68% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9180 | 91.80% |
| OATP1B3 inhibitior | + | 0.9334 | 93.34% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.5974 | 59.74% |
| P-glycoprotein inhibitior | + | 0.6617 | 66.17% |
| P-glycoprotein substrate | - | 0.6160 | 61.60% |
| CYP3A4 substrate | + | 0.6574 | 65.74% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8469 | 84.69% |
| CYP3A4 inhibition | - | 0.9046 | 90.46% |
| CYP2C9 inhibition | - | 0.8787 | 87.87% |
| CYP2C19 inhibition | - | 0.8560 | 85.60% |
| CYP2D6 inhibition | - | 0.9192 | 91.92% |
| CYP1A2 inhibition | - | 0.8577 | 85.77% |
| CYP2C8 inhibition | + | 0.7652 | 76.52% |
| CYP inhibitory promiscuity | - | 0.8194 | 81.94% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6030 | 60.30% |
| Eye corrosion | - | 0.9913 | 99.13% |
| Eye irritation | - | 0.9246 | 92.46% |
| Skin irritation | - | 0.8412 | 84.12% |
| Skin corrosion | - | 0.9550 | 95.50% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6767 | 67.67% |
| Micronuclear | + | 0.5048 | 50.48% |
| Hepatotoxicity | - | 0.6517 | 65.17% |
| skin sensitisation | - | 0.8503 | 85.03% |
| Respiratory toxicity | - | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.5375 | 53.75% |
| Nephrotoxicity | - | 0.8633 | 86.33% |
| Acute Oral Toxicity (c) | III | 0.6524 | 65.24% |
| Estrogen receptor binding | + | 0.8127 | 81.27% |
| Androgen receptor binding | + | 0.5833 | 58.33% |
| Thyroid receptor binding | + | 0.5612 | 56.12% |
| Glucocorticoid receptor binding | + | 0.6796 | 67.96% |
| Aromatase binding | + | 0.6622 | 66.22% |
| PPAR gamma | + | 0.7040 | 70.40% |
| Honey bee toxicity | - | 0.8584 | 85.84% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.8397 | 83.97% |
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 | 97.80% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.27% | 96.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 95.11% | 90.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.97% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 94.14% | 94.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.03% | 97.09% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 89.95% | 96.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 88.92% | 92.62% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 88.82% | 95.93% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.52% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.53% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.97% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.93% | 95.89% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.63% | 91.07% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.92% | 98.75% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 83.43% | 97.21% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 82.10% | 92.98% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.61% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 73803930 |
| LOTUS | LTS0270221 |
| wikiData | Q104972246 |