(E,5S,6R)-5-acetyloxy-6-[(3R,5R,10S,13R,14R,15S,17R)-3-acetyloxy-15-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid
| Internal ID | 263dfa6b-a7f3-4ae0-9de2-1006fb40dc23 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (E,5S,6R)-5-acetyloxy-6-[(3R,5R,10S,13R,14R,15S,17R)-3-acetyloxy-15-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C34H50O7/c1-19(30(38)39)10-12-26(40-21(3)35)20(2)25-18-28(37)34(9)24-11-13-27-31(5,6)29(41-22(4)36)15-16-32(27,7)23(24)14-17-33(25,34)8/h10-11,14,20,25-29,37H,12-13,15-18H2,1-9H3,(H,38,39)/b19-10+/t20-,25-,26+,27+,28+,29-,32-,33-,34-/m1/s1 |
| InChI Key | BCZACVDBVIYNMZ-UIZGNEOQSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C34H50O7 |
| Molecular Weight | 570.80 g/mol |
| Exact Mass | 570.35565393 g/mol |
| Topological Polar Surface Area (TPSA) | 110.00 Ų |
| XlogP | 6.00 |
| There are no found synonyms. |
![2D Structure of (E,5S,6R)-5-acetyloxy-6-[(3R,5R,10S,13R,14R,15S,17R)-3-acetyloxy-15-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/86c84cd0-85f1-11ee-9505-8550239c655d.jpg "2D Structure of (E,5S,6R)-5-acetyloxy-6-[(3R,5R,10S,13R,14R,15S,17R)-3-acetyloxy-15-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid")
| 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 | 98.37% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.21% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.65% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.42% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.69% | 97.25% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 89.21% | 94.62% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 88.00% | 100.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 87.86% | 96.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.45% | 95.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.26% | 90.17% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 87.12% | 97.21% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.65% | 91.19% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.41% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.01% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.88% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.86% | 93.56% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 85.32% | 93.00% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 84.56% | 97.79% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 83.60% | 85.30% |
| CHEMBL3975 | P09467 | Fructose-1,6-bisphosphatase | 83.17% | 92.95% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 82.54% | 94.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.14% | 89.00% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 80.83% | 94.08% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.56% | 99.17% |
| CHEMBL5028 | O14672 | ADAM10 | 80.37% | 97.50% |
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 | 13916708 |
| LOTUS | LTS0061995 |
| wikiData | Q104923725 |