[(3S,5R,8R,9S,10R,12R,13R,14R,17S)-17-[(2R,5S)-5-(2-acetyloxypropan-2-yl)-2-methyloxolan-2-yl]-12-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
| Internal ID | 581de55e-62c5-4fa5-993a-23f8c1d9ebb9 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins |
| IUPAC Name | [(3S,5R,8R,9S,10R,12R,13R,14R,17S)-17-[(2R,5S)-5-(2-acetyloxypropan-2-yl)-2-methyloxolan-2-yl]-12-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate |
| SMILES (Canonical) | CC(=O)OC1CCC2(C(C1(C)C)CCC3(C2CC(C4C3(CCC4C5(CCC(O5)C(C)(C)OC(=O)C)C)C)O)C)C |
| SMILES (Isomeric) | CC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]3([C@H]2C[C@H]([C@H]4[C@]3(CC[C@@H]4[C@]5(CC[C@H](O5)C(C)(C)OC(=O)C)C)C)O)C)C |
| InChI | InChI=1S/C34H56O6/c1-20(35)38-26-13-15-31(7)24(29(26,3)4)12-17-32(8)25(31)19-23(37)28-22(11-16-33(28,32)9)34(10)18-14-27(40-34)30(5,6)39-21(2)36/h22-28,37H,11-19H2,1-10H3/t22-,23+,24-,25-,26-,27-,28-,31-,32+,33+,34+/m0/s1 |
| InChI Key | TWRWTOXPYGQKPW-LWCLPJMNSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C34H56O6 |
| Molecular Weight | 560.80 g/mol |
| Exact Mass | 560.40768950 g/mol |
| Topological Polar Surface Area (TPSA) | 82.10 Ų |
| XlogP | 7.10 |
| There are no found synonyms. |
![2D Structure of [(3S,5R,8R,9S,10R,12R,13R,14R,17S)-17-[(2R,5S)-5-(2-acetyloxypropan-2-yl)-2-methyloxolan-2-yl]-12-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/04f73f40-85c2-11ee-ad3d-8388c4ce7a60.jpg "2D Structure of [(3S,5R,8R,9S,10R,12R,13R,14R,17S)-17-[(2R,5S)-5-(2-acetyloxypropan-2-yl)-2-methyloxolan-2-yl]-12-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.23% | 96.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 94.44% | 82.69% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 94.40% | 89.05% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 92.48% | 97.79% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 92.32% | 92.98% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.19% | 97.25% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.86% | 91.19% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.51% | 100.00% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 87.77% | 95.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 87.34% | 97.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.93% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.29% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.53% | 97.09% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 85.17% | 96.77% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 84.66% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.63% | 95.89% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.59% | 92.94% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.41% | 89.00% |
| CHEMBL5028 | O14672 | ADAM10 | 83.26% | 97.50% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.73% | 95.50% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 82.13% | 95.38% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.70% | 100.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 81.47% | 91.11% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.26% | 95.89% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 81.26% | 97.28% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.62% | 92.62% |
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 | 162861792 |
| LOTUS | LTS0215410 |
| wikiData | Q105266054 |