[3-(Acetyloxymethyl)-6-hydroxy-4-(4-hydroxy-3,5-dimethoxyphenyl)-7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methyl acetate
| Internal ID | c54fc873-139f-4728-bab0-e7538b5110b6 |
| Taxonomy | Lignans, neolignans and related compounds > Aryltetralin lignans |
| IUPAC Name | [3-(acetyloxymethyl)-6-hydroxy-4-(4-hydroxy-3,5-dimethoxyphenyl)-7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methyl acetate |
| SMILES (Canonical) | CC(=O)OCC1CC2=CC(=C(C=C2C(C1COC(=O)C)C3=CC(=C(C(=C3)OC)O)OC)O)OC |
| SMILES (Isomeric) | CC(=O)OCC1CC2=CC(=C(C=C2C(C1COC(=O)C)C3=CC(=C(C(=C3)OC)O)OC)O)OC |
| InChI | InChI=1S/C25H30O9/c1-13(26)33-11-17-6-15-7-21(30-3)20(28)10-18(15)24(19(17)12-34-14(2)27)16-8-22(31-4)25(29)23(9-16)32-5/h7-10,17,19,24,28-29H,6,11-12H2,1-5H3 |
| InChI Key | BIFQTLQVGXVHMQ-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C25H30O9 |
| Molecular Weight | 474.50 g/mol |
| Exact Mass | 474.18898253 g/mol |
| Topological Polar Surface Area (TPSA) | 121.00 Ų |
| XlogP | 3.20 |
| There are no found synonyms. |
![2D Structure of [3-(Acetyloxymethyl)-6-hydroxy-4-(4-hydroxy-3,5-dimethoxyphenyl)-7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/622a0380-84ce-11ee-90c2-4fb718af2e50.jpg "2D Structure of [3-(Acetyloxymethyl)-6-hydroxy-4-(4-hydroxy-3,5-dimethoxyphenyl)-7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.49% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 99.43% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.33% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.96% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.59% | 94.45% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 92.32% | 92.94% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.47% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.70% | 97.25% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.50% | 99.17% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 85.20% | 97.21% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.63% | 95.89% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.54% | 96.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.29% | 86.33% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 83.66% | 89.62% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 82.87% | 95.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.56% | 90.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.04% | 91.19% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.79% | 95.89% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.43% | 98.75% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.30% | 89.00% |
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.
| Pinalia yunnanensis |
| PubChem | 162992756 |
| LOTUS | LTS0206740 |
| wikiData | Q104936437 |