[3-Ethenyl-1-hydroxy-3,4a,7,7,10a-pentamethyl-10-(3-methylbut-2-enoyloxy)-5-oxo-1,2,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-8-yl] 2,3-dimethyloxirane-2-carboxylate
| Internal ID | be118f59-4169-483c-8005-e844c2d321ac |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | [3-ethenyl-1-hydroxy-3,4a,7,7,10a-pentamethyl-10-(3-methylbut-2-enoyloxy)-5-oxo-1,2,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-8-yl] 2,3-dimethyloxirane-2-carboxylate |
| SMILES (Canonical) | CC1C(O1)(C)C(=O)OC2CC(C3(C(C2(C)C)CC(=O)C4(C3C(CC(O4)(C)C=C)O)C)C)OC(=O)C=C(C)C |
| SMILES (Isomeric) | CC1C(O1)(C)C(=O)OC2CC(C3(C(C2(C)C)CC(=O)C4(C3C(CC(O4)(C)C=C)O)C)C)OC(=O)C=C(C)C |
| InChI | InChI=1S/C30H44O8/c1-11-27(7)15-18(31)24-28(8)19(13-20(32)30(24,10)38-27)26(5,6)21(36-25(34)29(9)17(4)37-29)14-22(28)35-23(33)12-16(2)3/h11-12,17-19,21-22,24,31H,1,13-15H2,2-10H3 |
| InChI Key | LMPUAYZQZVTUJJ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H44O8 |
| Molecular Weight | 532.70 g/mol |
| Exact Mass | 532.30361836 g/mol |
| Topological Polar Surface Area (TPSA) | 112.00 Ų |
| XlogP | 4.40 |
| There are no found synonyms. |
![2D Structure of [3-Ethenyl-1-hydroxy-3,4a,7,7,10a-pentamethyl-10-(3-methylbut-2-enoyloxy)-5-oxo-1,2,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-8-yl] 2,3-dimethyloxirane-2-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/b428da00-8434-11ee-b521-d7540a584706.jpg "2D Structure of [3-Ethenyl-1-hydroxy-3,4a,7,7,10a-pentamethyl-10-(3-methylbut-2-enoyloxy)-5-oxo-1,2,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-8-yl] 2,3-dimethyloxirane-2-carboxylate")
| 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 | 97.32% | 91.11% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 93.58% | 85.30% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 92.06% | 91.19% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.97% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.91% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.69% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.63% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.63% | 86.33% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 87.60% | 92.94% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.36% | 85.14% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.41% | 97.14% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 86.28% | 95.92% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.98% | 91.07% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.59% | 95.56% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 83.46% | 83.82% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 83.40% | 85.11% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.17% | 95.50% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.49% | 96.09% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 81.67% | 92.29% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.57% | 94.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.34% | 100.00% |
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 | 14262734 |
| LOTUS | LTS0104475 |
| wikiData | Q105154105 |