(5R,8R,9R,10R,13R,14R,17S)-17-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
| Internal ID | b57f0e31-f371-44a8-80d1-9de41b4c3cc6 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins |
| IUPAC Name | (5R,8R,9R,10R,13R,14R,17S)-17-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one |
| SMILES (Canonical) | CC1(C2CCC3(C(C2(CCC1=O)C)CCC4C3(CCC4C5(CCC(O5)C(C)(C)O)C)C)C)C |
| SMILES (Isomeric) | C[C@@]12CC[C@@H]([C@H]1CC[C@H]3[C@]2(CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)[C@]5(CC[C@@H](O5)C(C)(C)O)C |
| InChI | InChI=1S/C30H50O3/c1-25(2)21-12-17-29(7)22(27(21,5)15-13-23(25)31)10-9-19-20(11-16-28(19,29)6)30(8)18-14-24(33-30)26(3,4)32/h19-22,24,32H,9-18H2,1-8H3/t19-,20+,21+,22-,24-,27+,28-,29-,30-/m1/s1 |
| InChI Key | XSQYWMLMQVUWSF-RIEJYIONSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H50O3 |
| Molecular Weight | 458.70 g/mol |
| Exact Mass | 458.37599545 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 6.90 |
| There are no found synonyms. |
![2D Structure of (5R,8R,9R,10R,13R,14R,17S)-17-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one](https://plantaedb.com/storage/docs/compounds/2023/11/0d0b2b10-814c-11ee-bbc6-39886df4ef26.jpg "2D Structure of (5R,8R,9R,10R,13R,14R,17S)-17-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.19% | 97.25% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 89.12% | 93.04% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.45% | 94.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.90% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.58% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.45% | 100.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.37% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.68% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.17% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.49% | 99.23% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.22% | 92.62% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.90% | 98.95% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.63% | 92.94% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 80.84% | 85.30% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.84% | 95.89% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 80.79% | 97.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 80.72% | 96.09% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 80.47% | 96.61% |
| CHEMBL1871 | P10275 | Androgen Receptor | 80.39% | 96.43% |
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.
| Gardenia collinsae |
| PubChem | 101683086 |
| LOTUS | LTS0057995 |
| wikiData | Q105341184 |