[(3R,5S,8R,9R,10R,12R,13R,14R,17S)-3-hydroxy-17-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-12-yl] acetate
| Internal ID | 783c7075-3b64-4812-b511-3937b8cf362c |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins |
| IUPAC Name | [(3R,5S,8R,9R,10R,12R,13R,14R,17S)-3-hydroxy-17-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-12-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C32H54O5/c1-19(33)36-21-18-23-29(6)14-12-24(34)27(2,3)22(29)11-16-30(23,7)31(8)15-10-20(26(21)31)32(9)17-13-25(37-32)28(4,5)35/h20-26,34-35H,10-18H2,1-9H3/t20-,21+,22+,23+,24+,25+,26-,29-,30+,31+,32-/m0/s1 |
| InChI Key | YJMRWBFGYRRLNZ-SODOCNHASA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C32H54O5 |
| Molecular Weight | 518.80 g/mol |
| Exact Mass | 518.39712482 g/mol |
| Topological Polar Surface Area (TPSA) | 76.00 Ų |
| XlogP | 6.50 |
| There are no found synonyms. |
![2D Structure of [(3R,5S,8R,9R,10R,12R,13R,14R,17S)-3-hydroxy-17-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-12-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/4d42ee00-871d-11ee-97c0-e716b0257a97.jpg "2D Structure of [(3R,5S,8R,9R,10R,12R,13R,14R,17S)-3-hydroxy-17-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-12-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 |
|---|---|---|---|---|
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 93.72% | 96.77% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.72% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.47% | 97.25% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 92.03% | 92.98% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.02% | 94.45% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 90.83% | 96.95% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 89.96% | 82.69% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.54% | 91.19% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.61% | 100.00% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 88.36% | 89.05% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 87.71% | 95.38% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.26% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.87% | 97.09% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 86.83% | 97.79% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 86.61% | 97.21% |
| CHEMBL2850 | P49840 | Glycogen synthase kinase-3 alpha | 86.40% | 88.84% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.20% | 86.33% |
| CHEMBL204 | P00734 | Thrombin | 84.80% | 96.01% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 84.11% | 96.61% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.74% | 95.89% |
| CHEMBL5028 | O14672 | ADAM10 | 83.34% | 97.50% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 83.32% | 85.30% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 83.16% | 92.94% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.11% | 95.50% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 82.10% | 97.28% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.65% | 100.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.19% | 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.
| Betula maximowicziana |
| PubChem | 162948317 |
| LOTUS | LTS0102180 |
| wikiData | Q105349362 |