[(3R,5R,8R,9R,10R,12R,13R,14R,17S)-12-acetyloxy-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-3-yl] acetate
| Internal ID | 8382ebf4-cde0-4978-a172-75e15bef59b5 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins |
| IUPAC Name | [(3R,5R,8R,9R,10R,12R,13R,14R,17S)-12-acetyloxy-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-3-yl] acetate |
| SMILES (Canonical) | CC(=O)OC1CCC2(C(C1(C)C)CCC3(C2CC(C4C3(CCC4C5(CCC(O5)C(C)(C)O)C)C)OC(=O)C)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)O)C)C)OC(=O)C)C)C |
| InChI | InChI=1S/C34H56O6/c1-20(35)38-23-19-25-31(7)15-13-26(39-21(2)36)29(3,4)24(31)12-17-32(25,8)33(9)16-11-22(28(23)33)34(10)18-14-27(40-34)30(5,6)37/h22-28,37H,11-19H2,1-10H3/t22-,23+,24-,25+,26+,27+,28-,31-,32+,33+,34-/m0/s1 |
| InChI Key | MRCMHQPBXBYCBW-KOUBWJFZSA-N |
| Popularity | 1 reference 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 [(3R,5R,8R,9R,10R,12R,13R,14R,17S)-12-acetyloxy-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-3-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/4e37c490-8441-11ee-9a5d-7d01d8ea9090.jpg "2D Structure of [(3R,5R,8R,9R,10R,12R,13R,14R,17S)-12-acetyloxy-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-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 | 95.15% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.45% | 97.25% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 92.20% | 92.98% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 91.35% | 82.69% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 91.30% | 96.77% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.08% | 94.45% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 89.40% | 89.05% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.23% | 91.19% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 87.70% | 95.38% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 87.30% | 92.94% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.68% | 100.00% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 86.42% | 97.79% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.34% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.32% | 86.33% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 84.81% | 97.28% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.46% | 97.09% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 84.38% | 100.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 84.02% | 93.04% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.84% | 96.95% |
| CHEMBL5028 | O14672 | ADAM10 | 82.68% | 97.50% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.61% | 97.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.40% | 95.89% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.76% | 95.50% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.52% | 100.00% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 81.27% | 89.50% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 81.25% | 85.30% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.50% | 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.
| Betula pendula subsp. mandshurica |
| PubChem | 44421654 |
| LOTUS | LTS0096424 |
| wikiData | Q105170473 |