(8-Acetyloxy-3-ethenyl-3,4a,7,7,10a-pentamethyl-5-oxo-1,2,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-10-yl) 2-methylbutanoate
| Internal ID | 42a2e680-c83c-4e14-b5b0-7a7c5e6ff217 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (8-acetyloxy-3-ethenyl-3,4a,7,7,10a-pentamethyl-5-oxo-1,2,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-10-yl) 2-methylbutanoate |
| SMILES (Canonical) | CCC(C)C(=O)OC1CC(C(C2C1(C3CCC(OC3(C(=O)C2)C)(C)C=C)C)(C)C)OC(=O)C |
| SMILES (Isomeric) | CCC(C)C(=O)OC1CC(C(C2C1(C3CCC(OC3(C(=O)C2)C)(C)C=C)C)(C)C)OC(=O)C |
| InChI | InChI=1S/C27H42O6/c1-10-16(3)23(30)32-22-15-21(31-17(4)28)24(5,6)19-14-20(29)27(9)18(26(19,22)8)12-13-25(7,11-2)33-27/h11,16,18-19,21-22H,2,10,12-15H2,1,3-9H3 |
| InChI Key | GPVCYNCHZGERJR-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H42O6 |
| Molecular Weight | 462.60 g/mol |
| Exact Mass | 462.29813906 g/mol |
| Topological Polar Surface Area (TPSA) | 78.90 Ų |
| XlogP | 5.00 |
| There are no found synonyms. |
![2D Structure of (8-Acetyloxy-3-ethenyl-3,4a,7,7,10a-pentamethyl-5-oxo-1,2,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-10-yl) 2-methylbutanoate](https://plantaedb.com/storage/docs/compounds/2023/11/f9f3c040-85cc-11ee-abb6-eff9f5d005ea.jpg "2D Structure of (8-Acetyloxy-3-ethenyl-3,4a,7,7,10a-pentamethyl-5-oxo-1,2,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-10-yl) 2-methylbutanoate")
| 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 | 96.25% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.79% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.58% | 98.95% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 92.75% | 94.75% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 91.65% | 91.19% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 91.57% | 92.62% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.93% | 97.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 90.13% | 82.69% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.66% | 94.45% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.87% | 99.23% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 84.67% | 89.50% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.69% | 97.25% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.86% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.74% | 86.33% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 82.34% | 85.30% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.27% | 85.14% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.09% | 96.95% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 81.77% | 97.79% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.66% | 100.00% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 81.58% | 95.71% |
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.
| Helichrysum ambiguum |
| PubChem | 162961789 |
| LOTUS | LTS0112554 |
| wikiData | Q105015201 |