[(5R,8R,9R,10R,13R,14R,17S)-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] acetate
| Internal ID | d3d3a8c2-2181-4391-a765-eaec7cc75a8f |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | [(5R,8R,9R,10R,13R,14R,17S)-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] acetate |
| SMILES (Canonical) | CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(=O)C4(C)C)C)C)OC(=O)C)C)O)C |
| SMILES (Isomeric) | CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1C(C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)OC(=O)C)C)O)C |
| InChI | InChI=1S/C32H52O4/c1-20(2)11-10-15-32(9,35)22-12-17-31(8)27(22)23(36-21(3)33)19-25-29(6)16-14-26(34)28(4,5)24(29)13-18-30(25,31)7/h11,22-25,27,35H,10,12-19H2,1-9H3/t22-,23?,24-,25+,27-,29-,30+,31+,32-/m0/s1 |
| InChI Key | KVXMPQFKQBICKI-DYIUSFJHSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H52O4 |
| Molecular Weight | 500.80 g/mol |
| Exact Mass | 500.38656014 g/mol |
| Topological Polar Surface Area (TPSA) | 63.60 Ų |
| XlogP | 7.50 |
| There are no found synonyms. |
![2D Structure of [(5R,8R,9R,10R,13R,14R,17S)-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/8ac9d1b0-87a0-11ee-bd7d-6d7b42d38342.jpg "2D Structure of [(5R,8R,9R,10R,13R,14R,17S)-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.79% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.19% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.68% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.23% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.71% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.06% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.50% | 98.95% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 88.93% | 82.69% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 88.81% | 95.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.55% | 100.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.72% | 94.75% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 86.65% | 92.94% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.61% | 95.89% |
| CHEMBL5028 | O14672 | ADAM10 | 83.42% | 97.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.12% | 95.56% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.01% | 91.07% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 82.61% | 97.79% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 81.96% | 94.23% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.90% | 91.19% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.75% | 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 | 101699257 |
| LOTUS | LTS0215419 |
| wikiData | Q105146785 |