2-[[2,5-Bis(4-hydroxy-3,5-dimethoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]methoxy]oxane-3,4,5-triol
| Internal ID | 1dacca89-54e5-4a71-820d-863898af0a34 |
| Taxonomy | Lignans, neolignans and related compounds > Lignan glycosides |
| IUPAC Name | 2-[[2,5-bis(4-hydroxy-3,5-dimethoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]methoxy]oxane-3,4,5-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H36O13/c1-34-17-5-12(6-18(35-2)22(17)31)25-14(9-28)15(10-38-27-24(33)21(30)16(29)11-39-27)26(40-25)13-7-19(36-3)23(32)20(8-13)37-4/h5-8,14-16,21,24-33H,9-11H2,1-4H3 |
| InChI Key | FOTVKQTYZXWNAO-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H36O13 |
| Molecular Weight | 568.60 g/mol |
| Exact Mass | 568.21559120 g/mol |
| Topological Polar Surface Area (TPSA) | 186.00 Ų |
| XlogP | -0.30 |
| Atomic LogP (AlogP) | 0.63 |
| H-Bond Acceptor | 13 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
![2D Structure of 2-[[2,5-Bis(4-hydroxy-3,5-dimethoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]methoxy]oxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/2-25-bis4-hydroxy-35-dimethoxyphenyl-4-hydroxymethyloxolan-3-ylmethoxyoxane-345-triol.jpg "2D Structure of 2-[[2,5-Bis(4-hydroxy-3,5-dimethoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]methoxy]oxane-3,4,5-triol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.6342 | 63.42% |
| Caco-2 | - | 0.8323 | 83.23% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.7395 | 73.95% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8259 | 82.59% |
| OATP1B3 inhibitior | + | 0.9532 | 95.32% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.6371 | 63.71% |
| P-glycoprotein inhibitior | - | 0.4606 | 46.06% |
| P-glycoprotein substrate | - | 0.6850 | 68.50% |
| CYP3A4 substrate | + | 0.5685 | 56.85% |
| CYP2C9 substrate | - | 0.7985 | 79.85% |
| CYP2D6 substrate | - | 0.8058 | 80.58% |
| CYP3A4 inhibition | - | 0.8153 | 81.53% |
| CYP2C9 inhibition | - | 0.8773 | 87.73% |
| CYP2C19 inhibition | - | 0.8497 | 84.97% |
| CYP2D6 inhibition | - | 0.8973 | 89.73% |
| CYP1A2 inhibition | - | 0.8757 | 87.57% |
| CYP2C8 inhibition | - | 0.6189 | 61.89% |
| CYP inhibitory promiscuity | - | 0.6817 | 68.17% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6237 | 62.37% |
| Eye corrosion | - | 0.9915 | 99.15% |
| Eye irritation | - | 0.9278 | 92.78% |
| Skin irritation | - | 0.8462 | 84.62% |
| Skin corrosion | - | 0.9581 | 95.81% |
| Ames mutagenesis | + | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6506 | 65.06% |
| Micronuclear | + | 0.5100 | 51.00% |
| Hepatotoxicity | - | 0.7466 | 74.66% |
| skin sensitisation | - | 0.8901 | 89.01% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.6889 | 68.89% |
| Mitochondrial toxicity | - | 0.5000 | 50.00% |
| Nephrotoxicity | - | 0.9391 | 93.91% |
| Acute Oral Toxicity (c) | III | 0.7046 | 70.46% |
| Estrogen receptor binding | + | 0.7405 | 74.05% |
| Androgen receptor binding | + | 0.6595 | 65.95% |
| Thyroid receptor binding | + | 0.6127 | 61.27% |
| Glucocorticoid receptor binding | + | 0.5724 | 57.24% |
| Aromatase binding | - | 0.4839 | 48.39% |
| PPAR gamma | + | 0.6057 | 60.57% |
| Honey bee toxicity | - | 0.8961 | 89.61% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.7700 | 77.00% |
| Fish aquatic toxicity | + | 0.8505 | 85.05% |
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 | 99.70% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.14% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.79% | 85.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.09% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.73% | 98.95% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 87.76% | 96.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.25% | 86.33% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 86.38% | 92.62% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.93% | 89.00% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 85.35% | 89.62% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 85.31% | 86.92% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.46% | 95.89% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.19% | 94.73% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.64% | 90.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.42% | 99.17% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 83.40% | 92.94% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.60% | 95.89% |
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 | 75049617 |
| LOTUS | LTS0100196 |
| wikiData | Q104998948 |