[(3E,3aS,5aR,7S,9aR,9bS)-3-[(3E,5E,7S)-7-acetyloxy-6,10-dimethylundeca-3,5,9-trien-2-ylidene]-3a,6,6,9a-tetramethyl-2-oxo-1,4,5,5a,7,8,9,9b-octahydrocyclopenta[a]naphthalen-7-yl] acetate
| Internal ID | 01d56283-9a81-42f5-8903-17368c9abfb6 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | [(3E,3aS,5aR,7S,9aR,9bS)-3-[(3E,5E,7S)-7-acetyloxy-6,10-dimethylundeca-3,5,9-trien-2-ylidene]-3a,6,6,9a-tetramethyl-2-oxo-1,4,5,5a,7,8,9,9b-octahydrocyclopenta[a]naphthalen-7-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C34H50O5/c1-21(2)14-15-27(38-24(5)35)22(3)12-11-13-23(4)31-26(37)20-29-33(9)19-17-30(39-25(6)36)32(7,8)28(33)16-18-34(29,31)10/h11-14,27-30H,15-20H2,1-10H3/b13-11+,22-12+,31-23-/t27-,28-,29-,30-,33-,34-/m0/s1 |
| InChI Key | LYMVREJBODRMMO-YWVYAZDXSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C34H50O5 |
| Molecular Weight | 538.80 g/mol |
| Exact Mass | 538.36582469 g/mol |
| Topological Polar Surface Area (TPSA) | 69.70 Ų |
| XlogP | 8.70 |
| There are no found synonyms. |
![2D Structure of [(3E,3aS,5aR,7S,9aR,9bS)-3-[(3E,5E,7S)-7-acetyloxy-6,10-dimethylundeca-3,5,9-trien-2-ylidene]-3a,6,6,9a-tetramethyl-2-oxo-1,4,5,5a,7,8,9,9b-octahydrocyclopenta[a]naphthalen-7-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/17659990-8529-11ee-9ec4-2b957b44d30b.jpg "2D Structure of [(3E,3aS,5aR,7S,9aR,9bS)-3-[(3E,5E,7S)-7-acetyloxy-6,10-dimethylundeca-3,5,9-trien-2-ylidene]-3a,6,6,9a-tetramethyl-2-oxo-1,4,5,5a,7,8,9,9b-octahydrocyclopenta[a]naphthalen-7-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 | 95.38% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.13% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.77% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.75% | 96.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 92.57% | 82.69% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.33% | 95.89% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.01% | 91.19% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.65% | 90.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.82% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.31% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.90% | 97.09% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 83.89% | 91.24% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.57% | 92.62% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.34% | 94.75% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 82.30% | 97.28% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 82.28% | 98.59% |
| CHEMBL3975 | P09467 | Fructose-1,6-bisphosphatase | 81.61% | 92.95% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.39% | 95.89% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.65% | 97.25% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.47% | 86.33% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.19% | 93.03% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.19% | 99.17% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 80.01% | 95.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 23426939 |
| LOTUS | LTS0127016 |
| wikiData | Q105159431 |