[(2S,3R,4R)-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]oxolan-3-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
| Internal ID | 565eae59-3c99-4be0-ad48-42b70f46eb55 |
| Taxonomy | Lignans, neolignans and related compounds > Furanoid lignans > Tetrahydrofuran lignans > 7,9-epoxylignans |
| IUPAC Name | [(2S,3R,4R)-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]oxolan-3-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate |
| SMILES (Canonical) | COC1=CC(=CC(=C1O)OC)CC2COC(C2COC(=O)C=CC3=CC(=C(C=C3)O)OC)C4=CC(=C(C(=C4)OC)O)OC |
| SMILES (Isomeric) | COC1=CC(=CC(=C1O)OC)C[C@H]2CO[C@@H]([C@H]2COC(=O)C=CC3=CC(=C(C=C3)O)OC)C4=CC(=C(C(=C4)OC)O)OC |
| InChI | InChI=1S/C32H36O11/c1-37-24-11-18(6-8-23(24)33)7-9-29(34)42-17-22-21(10-19-12-25(38-2)30(35)26(13-19)39-3)16-43-32(22)20-14-27(40-4)31(36)28(15-20)41-5/h6-9,11-15,21-22,32-33,35-36H,10,16-17H2,1-5H3/t21-,22-,32+/m0/s1 |
| InChI Key | NTYDMYPTASSNQW-DRSMIVCTSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H36O11 |
| Molecular Weight | 596.60 g/mol |
| Exact Mass | 596.22576196 g/mol |
| Topological Polar Surface Area (TPSA) | 142.00 Ų |
| XlogP | 4.60 |
| There are no found synonyms. |
![2D Structure of [(2S,3R,4R)-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]oxolan-3-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/6cab8230-8496-11ee-9f6e-33db93761be7.jpg "2D Structure of [(2S,3R,4R)-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]oxolan-3-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate")
| 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 | 99.70% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.49% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 96.98% | 86.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 93.66% | 96.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.51% | 85.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.06% | 89.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.31% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.94% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.30% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.21% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.04% | 95.56% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 88.14% | 92.62% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 85.95% | 89.62% |
| CHEMBL3194 | P02766 | Transthyretin | 85.84% | 90.71% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.96% | 90.71% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.81% | 95.89% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.13% | 90.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.94% | 94.73% |
| CHEMBL2085 | P14174 | Macrophage migration inhibitory factor | 80.47% | 80.78% |
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.
| Zanthoxylum avicennae |
| PubChem | 132586969 |
| LOTUS | LTS0237884 |
| wikiData | Q105185749 |