(5R,8S,9R,10S,13R,14R,17S)-17-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,9,10,14-hexamethyl-2,5,6,7,11,12,13,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
| Internal ID | 5200fa15-6ee9-446b-9e52-5927d4818568 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins |
| IUPAC Name | (5R,8S,9R,10S,13R,14R,17S)-17-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,9,10,14-hexamethyl-2,5,6,7,11,12,13,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C31H52O3/c1-25(2)22-12-19-30(8)27(5)15-10-21(29(7)17-14-24(34-29)26(3,4)33)20(27)11-18-31(30,9)28(22,6)16-13-23(25)32/h20-22,24,33H,10-19H2,1-9H3/t20-,21+,22+,24-,27-,28+,29+,30+,31-/m1/s1 |
| InChI Key | JNBXFMZRLMUARI-VZKLOPJISA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C31H52O3 |
| Molecular Weight | 472.70 g/mol |
| Exact Mass | 472.39164552 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 7.30 |
| There are no found synonyms. |
![2D Structure of (5R,8S,9R,10S,13R,14R,17S)-17-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,9,10,14-hexamethyl-2,5,6,7,11,12,13,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one](https://plantaedb.com/storage/docs/compounds/2023/11/353b4800-870b-11ee-b8bb-cf9380ddc6cf.jpg "2D Structure of (5R,8S,9R,10S,13R,14R,17S)-17-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,9,10,14-hexamethyl-2,5,6,7,11,12,13,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one")
| 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 |
|---|---|---|---|---|
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 93.02% | 89.63% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 90.31% | 93.04% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.89% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.44% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.60% | 97.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.32% | 100.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.26% | 91.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.77% | 94.00% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 84.55% | 95.38% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 83.87% | 92.94% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.81% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.57% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.53% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.49% | 97.09% |
| CHEMBL1871 | P10275 | Androgen Receptor | 81.81% | 96.43% |
| CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 80.62% | 92.78% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.35% | 89.00% |
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 grandiflorus |
| PubChem | 162849376 |
| LOTUS | LTS0216462 |
| wikiData | Q105131808 |