[(3S,4aR,6aS,12aR,12bS)-11-hydroxy-8,9-bis(hydroxymethyl)-4,4,6a,12b-tetramethyl-1,2,3,4a,5,6,12,12a-octahydrobenzo[a]xanthen-3-yl] acetate
| Internal ID | 61098194-e141-40b4-b948-c57b3a0b0e38 |
| Taxonomy | Phenylpropanoids and polyketides > Isoflavonoids > Isoflavans > Isoflavanols |
| IUPAC Name | [(3S,4aR,6aS,12aR,12bS)-11-hydroxy-8,9-bis(hydroxymethyl)-4,4,6a,12b-tetramethyl-1,2,3,4a,5,6,12,12a-octahydrobenzo[a]xanthen-3-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H36O6/c1-14(28)30-21-7-8-24(4)19(23(21,2)3)6-9-25(5)20(24)11-16-18(29)10-15(12-26)17(13-27)22(16)31-25/h10,19-21,26-27,29H,6-9,11-13H2,1-5H3/t19-,20+,21-,24-,25-/m0/s1 |
| InChI Key | RIYSRJBAAXWICD-KOSDUOMESA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C25H36O6 |
| Molecular Weight | 432.50 g/mol |
| Exact Mass | 432.25118886 g/mol |
| Topological Polar Surface Area (TPSA) | 96.20 Ų |
| XlogP | 3.30 |
| BDBM50071240 |
| Acetic acid (3S,4aR,6aS,12aR,12bS)-11-hydroxy-8,9-bis-hydroxymethyl-4,4,6a,12b-tetramethyl-1,3,4,4a,5,6,6a,12,12a,12b-decahydro-2H-benzo[a]xanthen-3-yl ester |
![2D Structure of [(3S,4aR,6aS,12aR,12bS)-11-hydroxy-8,9-bis(hydroxymethyl)-4,4,6a,12b-tetramethyl-1,2,3,4a,5,6,12,12a-octahydrobenzo[a]xanthen-3-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/1cd9e620-87c2-11ee-816f-dbcf69b4d594.jpg "2D Structure of [(3S,4aR,6aS,12aR,12bS)-11-hydroxy-8,9-bis(hydroxymethyl)-4,4,6a,12b-tetramethyl-1,2,3,4a,5,6,12,12a-octahydrobenzo[a]xanthen-3-yl] 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 | 99.69% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.66% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.78% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.09% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.74% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.54% | 97.09% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 89.81% | 92.62% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.94% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.41% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.21% | 95.56% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.85% | 92.94% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 82.34% | 93.99% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.13% | 91.19% |
| CHEMBL236 | P41143 | Delta opioid receptor | 81.23% | 99.35% |
| CHEMBL233 | P35372 | Mu opioid receptor | 81.10% | 97.93% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.86% | 100.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.35% | 99.17% |
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.
| There are no matching plants. |
| PubChem | 44305558 |
| LOTUS | LTS0072877 |
| wikiData | Q105237291 |