[(2R,3R,4R,5S)-3,4,5-trihydroxyoxan-2-yl] (2R,4Z)-2-[(3R,5R,10S,13R,14R,17R)-3-acetyloxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-5,6-dimethylhepta-4,6-dienoate
| Internal ID | 428c443f-e395-4afb-9a3b-e86f1a3496fa |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | [(2R,3R,4R,5S)-3,4,5-trihydroxyoxan-2-yl] (2R,4Z)-2-[(3R,5R,10S,13R,14R,17R)-3-acetyloxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-5,6-dimethylhepta-4,6-dienoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C38H58O8/c1-21(2)22(3)10-11-24(33(43)46-34-32(42)31(41)28(40)20-44-34)25-14-18-38(9)27-12-13-29-35(5,6)30(45-23(4)39)16-17-36(29,7)26(27)15-19-37(25,38)8/h10,24-25,28-32,34,40-42H,1,11-20H2,2-9H3/b22-10-/t24-,25-,28+,29+,30-,31-,32-,34-,36-,37-,38+/m1/s1 |
| InChI Key | RJBCIJBIKBHZMX-RYPJZMCQSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C38H58O8 |
| Molecular Weight | 642.90 g/mol |
| Exact Mass | 642.41316880 g/mol |
| Topological Polar Surface Area (TPSA) | 123.00 Ų |
| XlogP | 7.00 |
| There are no found synonyms. |
![2D Structure of [(2R,3R,4R,5S)-3,4,5-trihydroxyoxan-2-yl] (2R,4Z)-2-[(3R,5R,10S,13R,14R,17R)-3-acetyloxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-5,6-dimethylhepta-4,6-dienoate](https://plantaedb.com/storage/docs/compounds/2023/11/1fd87060-8653-11ee-802c-bf9a2d977793.jpg "2D Structure of [(2R,3R,4R,5S)-3,4,5-trihydroxyoxan-2-yl] (2R,4Z)-2-[(3R,5R,10S,13R,14R,17R)-3-acetyloxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-5,6-dimethylhepta-4,6-dienoate")
| 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.11% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.17% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.73% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.50% | 94.45% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 89.48% | 92.94% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 89.37% | 97.28% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.89% | 100.00% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 88.09% | 91.24% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.86% | 91.19% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 86.95% | 95.50% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 86.77% | 92.62% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 86.29% | 95.93% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.28% | 89.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.95% | 94.33% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 83.82% | 82.50% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 83.68% | 93.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.09% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.92% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.72% | 99.17% |
| CHEMBL5028 | O14672 | ADAM10 | 82.46% | 97.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.88% | 95.89% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.52% | 91.07% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.28% | 97.09% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 81.00% | 89.05% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 80.45% | 95.17% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.43% | 100.00% |
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.
| There are no matching plants. |
| PubChem | 163012990 |
| LOTUS | LTS0134014 |
| wikiData | Q105237341 |