[(1S,2S,3R,4R,5S)-5-ethenyl-3-hydroxy-4-(3-hydroxyprop-1-en-2-yl)-2-(3-methoxy-3-oxoprop-1-en-2-yl)-5-methylcyclohexyl] 2-(acetyloxymethyl)prop-2-enoate
| Internal ID | 927547c4-98cd-4013-a628-e84a4efb9b7a |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Elemane sesquiterpenoids |
| IUPAC Name | [(1S,2S,3R,4R,5S)-5-ethenyl-3-hydroxy-4-(3-hydroxyprop-1-en-2-yl)-2-(3-methoxy-3-oxoprop-1-en-2-yl)-5-methylcyclohexyl] 2-(acetyloxymethyl)prop-2-enoate |
| SMILES (Canonical) | CC(=O)OCC(=C)C(=O)OC1CC(C(C(C1C(=C)C(=O)OC)O)C(=C)CO)(C)C=C |
| SMILES (Isomeric) | CC(=O)OCC(=C)C(=O)O[C@H]1C[C@@]([C@@H]([C@H]([C@@H]1C(=C)C(=O)OC)O)C(=C)CO)(C)C=C |
| InChI | InChI=1S/C22H30O8/c1-8-22(6)9-16(30-20(26)13(3)11-29-15(5)24)17(14(4)21(27)28-7)19(25)18(22)12(2)10-23/h8,16-19,23,25H,1-4,9-11H2,5-7H3/t16-,17+,18+,19-,22+/m0/s1 |
| InChI Key | WTUVNSMRGWZWER-SXUUSABNSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H30O8 |
| Molecular Weight | 422.50 g/mol |
| Exact Mass | 422.19406791 g/mol |
| Topological Polar Surface Area (TPSA) | 119.00 Ų |
| XlogP | 2.20 |
| There are no found synonyms. |
![2D Structure of [(1S,2S,3R,4R,5S)-5-ethenyl-3-hydroxy-4-(3-hydroxyprop-1-en-2-yl)-2-(3-methoxy-3-oxoprop-1-en-2-yl)-5-methylcyclohexyl] 2-(acetyloxymethyl)prop-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/411547a0-862c-11ee-8a32-ad0f3063afdb.jpg "2D Structure of [(1S,2S,3R,4R,5S)-5-ethenyl-3-hydroxy-4-(3-hydroxyprop-1-en-2-yl)-2-(3-methoxy-3-oxoprop-1-en-2-yl)-5-methylcyclohexyl] 2-(acetyloxymethyl)prop-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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.53% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.52% | 91.11% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 92.85% | 83.82% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.14% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.63% | 85.14% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.68% | 91.19% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 90.50% | 91.24% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.72% | 90.17% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 89.41% | 94.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 87.38% | 94.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.82% | 99.17% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.47% | 95.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.90% | 100.00% |
| CHEMBL4482 | O96013 | Serine/threonine-protein kinase PAK 4 | 81.59% | 95.42% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.89% | 98.95% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.75% | 96.00% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 80.69% | 89.50% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 80.60% | 95.71% |
| CHEMBL5028 | O14672 | ADAM10 | 80.45% | 97.50% |
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.
| Onopordum illyricum |
| PubChem | 163188504 |
| LOTUS | LTS0065526 |
| wikiData | Q105312804 |