(5R,8R,9R,10R,13R,14R,17S)-17-[(2S,5R)-5-hydroxy-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 | 88010afa-2038-4933-b4a3-d2eeccf2f654 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins |
| IUPAC Name | (5R,8R,9R,10R,13R,14R,17S)-17-[(2S,5R)-5-hydroxy-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)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@@](O5)(C(C)(C)O)O)C |
| InChI | InChI=1S/C30H50O4/c1-24(2)21-12-16-28(7)22(26(21,5)14-13-23(24)31)10-9-19-20(11-15-27(19,28)6)29(8)17-18-30(33,34-29)25(3,4)32/h19-22,32-33H,9-18H2,1-8H3/t19-,20+,21+,22-,26+,27-,28-,29+,30-/m1/s1 |
| InChI Key | XVGPORFVRYBSFJ-XWEFXKJGSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H50O4 |
| Molecular Weight | 474.70 g/mol |
| Exact Mass | 474.37091007 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 6.20 |
| There are no found synonyms. |
![2D Structure of (5R,8R,9R,10R,13R,14R,17S)-17-[(2S,5R)-5-hydroxy-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/2023/11/80c9eca0-85c7-11ee-8810-abe5960b404c.jpg "2D Structure of (5R,8R,9R,10R,13R,14R,17S)-17-[(2S,5R)-5-hydroxy-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 | 97.23% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.74% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.80% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.60% | 100.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 87.43% | 93.04% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.32% | 95.56% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 86.88% | 92.94% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.47% | 98.95% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 85.09% | 82.69% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.77% | 96.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.69% | 94.00% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 84.48% | 90.93% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.94% | 95.89% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.59% | 97.14% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 82.23% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.18% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.68% | 86.33% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 80.81% | 95.71% |
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.
| Aglaia tomentosa |
| PubChem | 163025817 |
| LOTUS | LTS0017876 |
| wikiData | Q105342877 |