[(3S,5R,8R,9R,10R,13R,14R,17S)-17-[(2S,5R)-2,5-dimethyl-5-(2-methylbutan-2-yl)oxolan-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 | 37cfcd36-404f-484f-bf36-61bc89877495 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins |
| IUPAC Name | [(3S,5R,8R,9R,10R,13R,14R,17S)-17-[(2S,5R)-2,5-dimethyl-5-(2-methylbutan-2-yl)oxolan-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) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C35H60O3/c1-12-29(3,4)35(11)22-21-34(10,38-35)25-15-19-32(8)24(25)13-14-27-31(7)18-17-28(37-23(2)36)30(5,6)26(31)16-20-33(27,32)9/h24-28H,12-22H2,1-11H3/t24-,25+,26+,27-,28+,31+,32-,33-,34+,35-/m1/s1 |
| InChI Key | WZNHAVSCNBJFAG-KPAMULQDSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C35H60O3 |
| Molecular Weight | 528.80 g/mol |
| Exact Mass | 528.45424577 g/mol |
| Topological Polar Surface Area (TPSA) | 35.50 Ų |
| XlogP | 10.20 |
| There are no found synonyms. |
![2D Structure of [(3S,5R,8R,9R,10R,13R,14R,17S)-17-[(2S,5R)-2,5-dimethyl-5-(2-methylbutan-2-yl)oxolan-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/e5828910-84ba-11ee-acf7-4d3dbd489991.jpg "2D Structure of [(3S,5R,8R,9R,10R,13R,14R,17S)-17-[(2S,5R)-2,5-dimethyl-5-(2-methylbutan-2-yl)oxolan-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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.61% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.93% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.73% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.13% | 91.11% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 88.10% | 92.62% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.72% | 94.45% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 87.68% | 82.69% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 87.27% | 96.09% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.87% | 97.14% |
| CHEMBL233 | P35372 | Mu opioid receptor | 84.81% | 97.93% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.57% | 97.09% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 84.49% | 96.77% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 84.41% | 97.28% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 84.21% | 100.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 84.17% | 93.04% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 84.17% | 95.71% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.08% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.93% | 91.19% |
| CHEMBL5555 | O00767 | Acyl-CoA desaturase | 82.84% | 97.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.54% | 95.89% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.52% | 100.00% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 82.49% | 82.50% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.40% | 95.50% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 82.32% | 97.79% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 81.92% | 96.61% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 81.20% | 100.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.98% | 95.89% |
| CHEMBL5028 | O14672 | ADAM10 | 80.56% | 97.50% |
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.
| Pilocarpus spicatus |
| PubChem | 162962178 |
| LOTUS | LTS0085500 |
| wikiData | Q105323337 |