[(2S,3S,4R,4aS,10aR)-2,4-diacetyloxy-7-formyl-6,10a-dihydroxy-1,1,4a,8-tetramethyl-3,4,9,10-tetrahydro-2H-phenanthren-3-yl] acetate
| Internal ID | 05c4538e-7fc7-4d81-9a4a-8be058e2a5c6 |
| Taxonomy | Benzenoids > Phenanthrenes and derivatives > Hydrophenanthrenes |
| IUPAC Name | [(2S,3S,4R,4aS,10aR)-2,4-diacetyloxy-7-formyl-6,10a-dihydroxy-1,1,4a,8-tetramethyl-3,4,9,10-tetrahydro-2H-phenanthren-3-yl] acetate |
| SMILES (Canonical) | CC1=C2CCC3(C(C(C(C(C3(C2=CC(=C1C=O)O)C)OC(=O)C)OC(=O)C)OC(=O)C)(C)C)O |
| SMILES (Isomeric) | CC1=C2CC[C@@]3([C@@](C2=CC(=C1C=O)O)([C@H]([C@H]([C@H](C3(C)C)OC(=O)C)OC(=O)C)OC(=O)C)C)O |
| InChI | InChI=1S/C25H32O9/c1-12-16-8-9-25(31)23(5,6)21(33-14(3)28)20(32-13(2)27)22(34-15(4)29)24(25,7)18(16)10-19(30)17(12)11-26/h10-11,20-22,30-31H,8-9H2,1-7H3/t20-,21+,22-,24-,25+/m0/s1 |
| InChI Key | BSSJUSJUQOTDJX-LJDQNPOQSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C25H32O9 |
| Molecular Weight | 476.50 g/mol |
| Exact Mass | 476.20463259 g/mol |
| Topological Polar Surface Area (TPSA) | 136.00 Ų |
| XlogP | 3.00 |
| There are no found synonyms. |
![2D Structure of [(2S,3S,4R,4aS,10aR)-2,4-diacetyloxy-7-formyl-6,10a-dihydroxy-1,1,4a,8-tetramethyl-3,4,9,10-tetrahydro-2H-phenanthren-3-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/c17776a0-871a-11ee-88c4-179fab3d9fab.jpg "2D Structure of [(2S,3S,4R,4aS,10aR)-2,4-diacetyloxy-7-formyl-6,10a-dihydroxy-1,1,4a,8-tetramethyl-3,4,9,10-tetrahydro-2H-phenanthren-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 |
|---|---|---|---|---|
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 97.52% | 93.40% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.79% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.36% | 91.11% |
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 93.11% | 98.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.10% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.83% | 94.45% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 88.57% | 94.75% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 86.06% | 92.94% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.94% | 91.07% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.74% | 98.95% |
| CHEMBL233 | P35372 | Mu opioid receptor | 84.58% | 97.93% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.36% | 100.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.54% | 90.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 82.16% | 91.49% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 82.05% | 98.75% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.74% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.73% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.46% | 86.33% |
| CHEMBL2056 | P21728 | Dopamine D1 receptor | 81.32% | 91.00% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 80.31% | 91.03% |
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 | 11420152 |
| LOTUS | LTS0231605 |
| wikiData | Q104945402 |