4-[(2S,5S,6S)-6-[(2S,5R,6R)-5-(4-hydroxy-3,5-dimethoxyphenyl)-2-[(R)-hydroxy-(4-hydroxy-3-methoxyphenyl)methyl]-1,4-dioxepan-6-yl]-2-[(R)-hydroxy-(4-hydroxy-3-methoxyphenyl)methyl]-1,4-dioxepan-5-yl]-2,6-dimethoxyphenol
| Internal ID | d848a15f-78fb-429b-b23e-a4d60b9cc2ea |
| Taxonomy | Benzenoids > Phenols > Methoxyphenols |
| IUPAC Name | 4-[(2S,5S,6S)-6-[(2S,5R,6R)-5-(4-hydroxy-3,5-dimethoxyphenyl)-2-[(R)-hydroxy-(4-hydroxy-3-methoxyphenyl)methyl]-1,4-dioxepan-6-yl]-2-[(R)-hydroxy-(4-hydroxy-3-methoxyphenyl)methyl]-1,4-dioxepan-5-yl]-2,6-dimethoxyphenol |
| SMILES (Canonical) | COC1=CC(=CC(=C1O)OC)C2C(COC(CO2)C(C3=CC(=C(C=C3)O)OC)O)C4COC(COC4C5=CC(=C(C(=C5)OC)O)OC)C(C6=CC(=C(C=C6)O)OC)O |
| SMILES (Isomeric) | COC1=CC(=CC(=C1O)OC)[C@@H]2[C@H](CO[C@@H](CO2)[C@@H](C3=CC(=C(C=C3)O)OC)O)[C@@H]4CO[C@@H](CO[C@H]4C5=CC(=C(C(=C5)OC)O)OC)[C@@H](C6=CC(=C(C=C6)O)OC)O |
| InChI | InChI=1S/C42H50O16/c1-49-29-11-21(7-9-27(29)43)37(45)35-19-57-41(23-13-31(51-3)39(47)32(14-23)52-4)25(17-55-35)26-18-56-36(38(46)22-8-10-28(44)30(12-22)50-2)20-58-42(26)24-15-33(53-5)40(48)34(16-24)54-6/h7-16,25-26,35-38,41-48H,17-20H2,1-6H3/t25-,26+,35-,36-,37+,38+,41-,42+/m0/s1 |
| InChI Key | LXZQSRKEZKPRBC-DFMBSDSMSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C42H50O16 |
| Molecular Weight | 810.80 g/mol |
| Exact Mass | 810.30988550 g/mol |
| Topological Polar Surface Area (TPSA) | 214.00 Ų |
| XlogP | 3.00 |
| There are no found synonyms. |
![2D Structure of 4-[(2S,5S,6S)-6-[(2S,5R,6R)-5-(4-hydroxy-3,5-dimethoxyphenyl)-2-[(R)-hydroxy-(4-hydroxy-3-methoxyphenyl)methyl]-1,4-dioxepan-6-yl]-2-[(R)-hydroxy-(4-hydroxy-3-methoxyphenyl)methyl]-1,4-dioxepan-5-yl]-2,6-dimethoxyphenol](https://plantaedb.com/storage/docs/compounds/2023/11/df75b1d0-84da-11ee-a068-d563d9df31f0.jpg "2D Structure of 4-[(2S,5S,6S)-6-[(2S,5R,6R)-5-(4-hydroxy-3,5-dimethoxyphenyl)-2-[(R)-hydroxy-(4-hydroxy-3-methoxyphenyl)methyl]-1,4-dioxepan-6-yl]-2-[(R)-hydroxy-(4-hydroxy-3-methoxyphenyl)methyl]-1,4-dioxepan-5-yl]-2,6-dimethoxyphenol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
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 | 99.53% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.22% | 96.09% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 91.90% | 89.62% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.70% | 95.56% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 89.75% | 99.15% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.22% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.93% | 85.14% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 87.61% | 92.94% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.21% | 86.33% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 86.98% | 92.62% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.60% | 97.09% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 85.65% | 100.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.76% | 90.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.27% | 98.75% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.17% | 99.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.83% | 89.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.07% | 94.00% |
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.
To see more specific details click the taxa you are interested in.
| Lactuca tatarica |
| Phyllostachys edulis |
| Pinus monticola |
| PubChem | 162921705 |
| LOTUS | LTS0109357 |
| wikiData | Q104960218 |