[(3S,4aR,6aR,8S,10R,10aR,10bS)-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] 3-methylbut-2-enoate
| Internal ID | 8b7675a2-7e22-44d0-817d-32ced0eaa18d |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | [(3S,4aR,6aR,8S,10R,10aR,10bS)-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] 3-methylbut-2-enoate |
| SMILES (Canonical) | CC(=CC(=O)OC1CC(C(C2C1(C3CCC(OC3(C(=O)C2)C)(C)C=C)C)(C)C)OC(=O)C)C |
| SMILES (Isomeric) | CC(=CC(=O)O[C@@H]1C[C@@H](C([C@@H]2[C@@]1([C@@H]3CC[C@@](O[C@]3(C(=O)C2)C)(C)C=C)C)(C)C)OC(=O)C)C |
| InChI | InChI=1S/C27H40O6/c1-10-25(7)12-11-18-26(8)19(14-20(29)27(18,9)33-25)24(5,6)21(31-17(4)28)15-22(26)32-23(30)13-16(2)3/h10,13,18-19,21-22H,1,11-12,14-15H2,2-9H3/t18-,19+,21-,22+,25+,26-,27+/m0/s1 |
| InChI Key | QQJCMJHTWPMGCB-JJAXUJKKSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H40O6 |
| Molecular Weight | 460.60 g/mol |
| Exact Mass | 460.28248899 g/mol |
| Topological Polar Surface Area (TPSA) | 78.90 Ų |
| XlogP | 5.10 |
| There are no found synonyms. |
![2D Structure of [(3S,4aR,6aR,8S,10R,10aR,10bS)-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] 3-methylbut-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/00ec7ef0-8758-11ee-a4f5-01c70e5c31d4.jpg "2D Structure of [(3S,4aR,6aR,8S,10R,10aR,10bS)-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] 3-methylbut-2-enoate")
| 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 | 96.33% | 91.11% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 92.59% | 91.19% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 91.50% | 92.94% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.79% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.20% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.20% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.20% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.69% | 89.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.72% | 94.75% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.62% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.60% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.22% | 86.33% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.59% | 92.62% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 84.32% | 85.30% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.07% | 97.14% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 83.62% | 93.04% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.82% | 100.00% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 81.04% | 97.05% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.15% | 95.89% |
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 | 14262723 |
| LOTUS | LTS0097165 |
| wikiData | Q105225846 |