(1R,2S)-2-[4-[(3R,3aS,6R,6aS)-3-(4-hydroxy-3,5-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2,6-dimethoxyphenoxy]-1-(4-hydroxy-3,5-dimethoxyphenyl)propane-1,3-diol
| Internal ID | be39d20d-81d6-42ff-83a1-bcd13bd5cf4d |
| Taxonomy | Lignans, neolignans and related compounds > Furanoid lignans |
| IUPAC Name | (1R,2S)-2-[4-[(3R,3aS,6R,6aS)-3-(4-hydroxy-3,5-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2,6-dimethoxyphenoxy]-1-(4-hydroxy-3,5-dimethoxyphenyl)propane-1,3-diol |
| SMILES (Canonical) | COC1=CC(=CC(=C1O)OC)C2C3COC(C3CO2)C4=CC(=C(C(=C4)OC)OC(CO)C(C5=CC(=C(C(=C5)OC)O)OC)O)OC |
| SMILES (Isomeric) | COC1=CC(=CC(=C1O)OC)[C@H]2[C@@H]3CO[C@H]([C@@H]3CO2)C4=CC(=C(C(=C4)OC)O[C@@H](CO)[C@@H](C5=CC(=C(C(=C5)OC)O)OC)O)OC |
| InChI | InChI=1S/C33H40O13/c1-38-21-7-16(8-22(39-2)29(21)36)28(35)27(13-34)46-33-25(42-5)11-18(12-26(33)43-6)32-20-15-44-31(19(20)14-45-32)17-9-23(40-3)30(37)24(10-17)41-4/h7-12,19-20,27-28,31-32,34-37H,13-15H2,1-6H3/t19-,20-,27+,28-,31+,32+/m1/s1 |
| InChI Key | CQPUHIMEOUJAQQ-QUSVNQHKSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C33H40O13 |
| Molecular Weight | 644.70 g/mol |
| Exact Mass | 644.24689133 g/mol |
| Topological Polar Surface Area (TPSA) | 164.00 Ų |
| XlogP | 2.40 |
| There are no found synonyms. |
![2D Structure of (1R,2S)-2-[4-[(3R,3aS,6R,6aS)-3-(4-hydroxy-3,5-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2,6-dimethoxyphenoxy]-1-(4-hydroxy-3,5-dimethoxyphenyl)propane-1,3-diol](https://plantaedb.com/storage/docs/compounds/2023/11/a6c66d90-832c-11ee-a1fa-9771dec24858.jpg "2D Structure of (1R,2S)-2-[4-[(3R,3aS,6R,6aS)-3-(4-hydroxy-3,5-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2,6-dimethoxyphenoxy]-1-(4-hydroxy-3,5-dimethoxyphenyl)propane-1,3-diol")
| 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.53% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.85% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.67% | 99.17% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 90.18% | 89.62% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.68% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.64% | 85.14% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 87.41% | 92.62% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.38% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.76% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.67% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.14% | 95.56% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 84.79% | 92.68% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 84.40% | 96.61% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.25% | 96.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.02% | 95.89% |
| CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 83.23% | 89.44% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.77% | 94.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.21% | 97.25% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 80.08% | 99.15% |
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.
| Bambusa emeiensis |
| Buddleja davidii |
| PubChem | 53356409 |
| LOTUS | LTS0215782 |
| wikiData | Q104968179 |