[[(3S,4S)-4-[acetyloxy-(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl]-(4-hydroxy-3-methoxyphenyl)methyl] acetate
| Internal ID | 5aba7c70-cc83-414c-b274-1d5bcca34ccf |
| Taxonomy | Lignans, neolignans and related compounds > Furanoid lignans > Tetrahydrofuran lignans > 9,9-epoxylignans |
| IUPAC Name | [[(3S,4S)-4-[acetyloxy-(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl]-(4-hydroxy-3-methoxyphenyl)methyl] acetate |
| SMILES (Canonical) | CC(=O)OC(C1COCC1C(C2=CC(=C(C=C2)O)OC)OC(=O)C)C3=CC(=C(C=C3)O)OC |
| SMILES (Isomeric) | CC(=O)OC([C@@H]1COC[C@H]1C(C2=CC(=C(C=C2)O)OC)OC(=O)C)C3=CC(=C(C=C3)O)OC |
| InChI | InChI=1S/C24H28O9/c1-13(25)32-23(15-5-7-19(27)21(9-15)29-3)17-11-31-12-18(17)24(33-14(2)26)16-6-8-20(28)22(10-16)30-4/h5-10,17-18,23-24,27-28H,11-12H2,1-4H3/t17-,18-,23?,24?/m1/s1 |
| InChI Key | XTVMVCMAKJEEEJ-RDNZODCXSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H28O9 |
| Molecular Weight | 460.50 g/mol |
| Exact Mass | 460.17333247 g/mol |
| Topological Polar Surface Area (TPSA) | 121.00 Ų |
| XlogP | 2.40 |
| There are no found synonyms. |
![2D Structure of [[(3S,4S)-4-[acetyloxy-(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl]-(4-hydroxy-3-methoxyphenyl)methyl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/624d0840-85d5-11ee-93cc-f7aa7d1e0898.jpg "2D Structure of [[(3S,4S)-4-[acetyloxy-(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl]-(4-hydroxy-3-methoxyphenyl)methyl] acetate")
| 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 | 99.12% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.34% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.18% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.61% | 95.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.66% | 91.19% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.84% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.80% | 89.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.50% | 99.17% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 86.74% | 99.15% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.12% | 86.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.99% | 85.14% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.45% | 94.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.35% | 98.75% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 80.45% | 89.50% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.25% | 92.94% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.20% | 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.
To see more specific details click the taxa you are interested in.
| Pleione bulbocodioides |
| PubChem | 102062196 |
| LOTUS | LTS0121089 |
| wikiData | Q105341965 |