[5-Ethenyl-3-hydroxy-4-(3-hydroxyprop-1-en-2-yl)-2-(3-methoxy-3-oxoprop-1-en-2-yl)-5-methylcyclohexyl] 4-acetyloxy-2-(hydroxymethyl)but-2-enoate
| Internal ID | 6178561e-49d1-4b13-9550-50ecb693aad3 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Elemane sesquiterpenoids |
| IUPAC Name | [5-ethenyl-3-hydroxy-4-(3-hydroxyprop-1-en-2-yl)-2-(3-methoxy-3-oxoprop-1-en-2-yl)-5-methylcyclohexyl] 4-acetyloxy-2-(hydroxymethyl)but-2-enoate |
| SMILES (Canonical) | CC(=O)OCC=C(CO)C(=O)OC1CC(C(C(C1C(=C)C(=O)OC)O)C(=C)CO)(C)C=C |
| SMILES (Isomeric) | CC(=O)OCC=C(CO)C(=O)OC1CC(C(C(C1C(=C)C(=O)OC)O)C(=C)CO)(C)C=C |
| InChI | InChI=1S/C23H32O9/c1-7-23(5)10-17(32-22(29)16(12-25)8-9-31-15(4)26)18(14(3)21(28)30-6)20(27)19(23)13(2)11-24/h7-8,17-20,24-25,27H,1-3,9-12H2,4-6H3 |
| InChI Key | IWDKJDOUWOTZPS-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H32O9 |
| Molecular Weight | 452.50 g/mol |
| Exact Mass | 452.20463259 g/mol |
| Topological Polar Surface Area (TPSA) | 140.00 Ų |
| XlogP | 1.20 |
| There are no found synonyms. |
![2D Structure of [5-Ethenyl-3-hydroxy-4-(3-hydroxyprop-1-en-2-yl)-2-(3-methoxy-3-oxoprop-1-en-2-yl)-5-methylcyclohexyl] 4-acetyloxy-2-(hydroxymethyl)but-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/82728160-85a8-11ee-9cd5-db1fb5eb19a8.jpg "2D Structure of [5-Ethenyl-3-hydroxy-4-(3-hydroxyprop-1-en-2-yl)-2-(3-methoxy-3-oxoprop-1-en-2-yl)-5-methylcyclohexyl] 4-acetyloxy-2-(hydroxymethyl)but-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 | 97.73% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.48% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.83% | 94.45% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 92.13% | 91.19% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 90.55% | 95.71% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.46% | 90.17% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.71% | 85.14% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 88.32% | 91.24% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 85.79% | 94.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.31% | 100.00% |
| CHEMBL5028 | O14672 | ADAM10 | 83.67% | 97.50% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.62% | 95.50% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 83.55% | 96.77% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.41% | 91.07% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 83.20% | 94.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.92% | 96.00% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 81.57% | 89.50% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.32% | 99.17% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 81.05% | 97.47% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 80.10% | 91.03% |
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.
| Centaurea aspera |
| PubChem | 78151417 |
| LOTUS | LTS0063078 |
| wikiData | Q105121513 |