[3-Ethenyl-1-hydroxy-3,4a,7,7,10a-pentamethyl-8-(2-methylbut-2-enoyloxy)-5-oxo-1,2,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-10-yl] 2,3-dimethyloxirane-2-carboxylate
| Internal ID | 90054003-b7a0-4415-848b-305e2841f6b4 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | [3-ethenyl-1-hydroxy-3,4a,7,7,10a-pentamethyl-8-(2-methylbut-2-enoyloxy)-5-oxo-1,2,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-10-yl] 2,3-dimethyloxirane-2-carboxylate |
| SMILES (Canonical) | CC=C(C)C(=O)OC1CC(C2(C(C1(C)C)CC(=O)C3(C2C(CC(O3)(C)C=C)O)C)C)OC(=O)C4(C(O4)C)C |
| SMILES (Isomeric) | CC=C(C)C(=O)OC1CC(C2(C(C1(C)C)CC(=O)C3(C2C(CC(O3)(C)C=C)O)C)C)OC(=O)C4(C(O4)C)C |
| InChI | InChI=1S/C30H44O8/c1-11-16(3)24(33)35-21-14-22(36-25(34)29(9)17(4)37-29)28(8)19(26(21,5)6)13-20(32)30(10)23(28)18(31)15-27(7,12-2)38-30/h11-12,17-19,21-23,31H,2,13-15H2,1,3-10H3 |
| InChI Key | IJPRSBSOXVVXPV-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 | 4.10 |
| There are no found synonyms. |
![2D Structure of [3-Ethenyl-1-hydroxy-3,4a,7,7,10a-pentamethyl-8-(2-methylbut-2-enoyloxy)-5-oxo-1,2,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-10-yl] 2,3-dimethyloxirane-2-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/f753e4a0-8431-11ee-b6da-e7a69800e925.jpg "2D Structure of [3-Ethenyl-1-hydroxy-3,4a,7,7,10a-pentamethyl-8-(2-methylbut-2-enoyloxy)-5-oxo-1,2,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-10-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 | 97.88% | 91.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.90% | 99.23% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 91.76% | 91.19% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 91.48% | 95.92% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 90.73% | 85.30% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.20% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.87% | 97.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 87.85% | 92.94% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.05% | 86.33% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 86.28% | 91.07% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 85.45% | 82.69% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.22% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.09% | 98.95% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 84.23% | 85.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.65% | 94.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.57% | 95.50% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.13% | 97.14% |
| CHEMBL5408 | Q9UHD2 | Serine/threonine-protein kinase TBK1 | 82.86% | 90.48% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.70% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.81% | 100.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.39% | 96.95% |
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 | 162863122 |
| LOTUS | LTS0135614 |
| wikiData | Q105114054 |