(E,5S,6S)-5-acetyloxy-6-[(3R,5R,7R,10S,13R,14R,17R)-3-hydroxy-7-methoxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid
| Internal ID | 08906b2e-8406-4cf8-b909-8272e1d12471 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (E,5S,6S)-5-acetyloxy-6-[(3R,5R,7R,10S,13R,14R,17R)-3-hydroxy-7-methoxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C33H52O6/c1-19(29(36)37)10-11-24(39-21(3)34)20(2)22-12-17-33(8)28-23(13-16-32(22,33)7)31(6)15-14-27(35)30(4,5)26(31)18-25(28)38-9/h10,20,22,24-27,35H,11-18H2,1-9H3,(H,36,37)/b19-10+/t20-,22+,24-,25+,26-,27+,31+,32+,33-/m0/s1 |
| InChI Key | HOOKULHKMWTXDO-FKGXUHTKSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C33H52O6 |
| Molecular Weight | 544.80 g/mol |
| Exact Mass | 544.37638937 g/mol |
| Topological Polar Surface Area (TPSA) | 93.10 Ų |
| XlogP | 6.30 |
| There are no found synonyms. |
![2D Structure of (E,5S,6S)-5-acetyloxy-6-[(3R,5R,7R,10S,13R,14R,17R)-3-hydroxy-7-methoxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/5cff99f0-8657-11ee-abd6-f169f216baba.jpg "2D Structure of (E,5S,6S)-5-acetyloxy-6-[(3R,5R,7R,10S,13R,14R,17R)-3-hydroxy-7-methoxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-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 | 97.87% | 96.09% |
| CHEMBL240 | Q12809 | HERG | 97.51% | 89.76% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.27% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.96% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.20% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.91% | 97.25% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.82% | 85.14% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 87.93% | 94.33% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.73% | 90.17% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.73% | 91.19% |
| CHEMBL3975 | P09467 | Fructose-1,6-bisphosphatase | 87.44% | 92.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.49% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.40% | 100.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 85.87% | 93.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.26% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.40% | 95.89% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 83.38% | 100.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.80% | 95.50% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.38% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.63% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.32% | 95.56% |
| CHEMBL5028 | O14672 | ADAM10 | 80.06% | 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 | 163091106 |
| LOTUS | LTS0074299 |
| wikiData | Q105031429 |