[3,4,5-Trihydroxy-6-[[2-(4-hydroxy-3,5-dimethoxyphenyl)-4-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]oxolan-3-yl]methoxy]oxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate
| Internal ID | 396f4588-ef68-4465-a629-62537638ab01 |
| Taxonomy | Lignans, neolignans and related compounds > Lignan glycosides |
| IUPAC Name | [3,4,5-trihydroxy-6-[[2-(4-hydroxy-3,5-dimethoxyphenyl)-4-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]oxolan-3-yl]methoxy]oxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate |
| SMILES (Canonical) | COC1=CC(=CC(=C1O)OC)CC2COC(C2COC3C(C(C(C(O3)COC(=O)C=CC4=CC=C(C=C4)O)O)O)O)C5=CC(=C(C(=C5)OC)O)OC |
| SMILES (Isomeric) | COC1=CC(=CC(=C1O)OC)CC2COC(C2COC3C(C(C(C(O3)COC(=O)C=CC4=CC=C(C=C4)O)O)O)O)C5=CC(=C(C(=C5)OC)O)OC |
| InChI | InChI=1S/C37H44O15/c1-45-25-12-20(13-26(46-2)31(25)40)11-22-16-50-36(21-14-27(47-3)32(41)28(15-21)48-4)24(22)17-51-37-35(44)34(43)33(42)29(52-37)18-49-30(39)10-7-19-5-8-23(38)9-6-19/h5-10,12-15,22,24,29,33-38,40-44H,11,16-18H2,1-4H3 |
| InChI Key | KKCYUJUITAANCB-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C37H44O15 |
| Molecular Weight | 728.70 g/mol |
| Exact Mass | 728.26802069 g/mol |
| Topological Polar Surface Area (TPSA) | 212.00 Ų |
| XlogP | 2.50 |
| There are no found synonyms. |
![2D Structure of [3,4,5-Trihydroxy-6-[[2-(4-hydroxy-3,5-dimethoxyphenyl)-4-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]oxolan-3-yl]methoxy]oxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/ad2edbb0-8553-11ee-91f7-8bf5984140b2.jpg "2D Structure of [3,4,5-Trihydroxy-6-[[2-(4-hydroxy-3,5-dimethoxyphenyl)-4-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]oxolan-3-yl]methoxy]oxan-2-yl]methyl 3-(4-hydroxyphenyl)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 | 99.54% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.06% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.43% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 96.97% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.70% | 98.95% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 94.43% | 95.89% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 93.76% | 96.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.48% | 89.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.30% | 99.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.70% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.85% | 94.45% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 89.66% | 89.62% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 89.48% | 89.67% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.27% | 95.56% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.66% | 92.62% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.64% | 94.73% |
| CHEMBL3194 | P02766 | Transthyretin | 83.90% | 90.71% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.65% | 90.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.60% | 95.89% |
| CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 80.79% | 89.44% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.77% | 90.71% |
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.
| Asclepias curassavica |
| PubChem | 163052554 |
| LOTUS | LTS0210873 |
| wikiData | Q105142137 |