[6-Acetyloxy-3-chloro-5-[3,6-dihydroxy-6-methyl-5-(2-methylbut-2-enoyloxy)hept-1-en-2-yl]-2-hydroxy-2-methylcyclohexyl] 2-methylbut-2-enoate
| Internal ID | 9589ca45-5897-4f97-99a0-68b582c35335 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | [6-acetyloxy-3-chloro-5-[3,6-dihydroxy-6-methyl-5-(2-methylbut-2-enoyloxy)hept-1-en-2-yl]-2-hydroxy-2-methylcyclohexyl] 2-methylbut-2-enoate |
| SMILES (Canonical) | CC=C(C)C(=O)OC1C(C(CC(C1(C)O)Cl)C(=C)C(CC(C(C)(C)O)OC(=O)C(=CC)C)O)OC(=O)C |
| SMILES (Isomeric) | CC=C(C)C(=O)OC1C(C(CC(C1(C)O)Cl)C(=C)C(CC(C(C)(C)O)OC(=O)C(=CC)C)O)OC(=O)C |
| InChI | InChI=1S/C27H41ClO9/c1-10-14(3)24(31)36-21(26(7,8)33)13-19(30)16(5)18-12-20(28)27(9,34)23(22(18)35-17(6)29)37-25(32)15(4)11-2/h10-11,18-23,30,33-34H,5,12-13H2,1-4,6-9H3 |
| InChI Key | SIKUPEBRCUIQMC-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H41ClO9 |
| Molecular Weight | 545.10 g/mol |
| Exact Mass | 544.2439106 g/mol |
| Topological Polar Surface Area (TPSA) | 140.00 Ų |
| XlogP | 3.40 |
| There are no found synonyms. |
![2D Structure of [6-Acetyloxy-3-chloro-5-[3,6-dihydroxy-6-methyl-5-(2-methylbut-2-enoyloxy)hept-1-en-2-yl]-2-hydroxy-2-methylcyclohexyl] 2-methylbut-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/8bb10b80-852a-11ee-8d22-51eb6cb33f14.jpg "2D Structure of [6-Acetyloxy-3-chloro-5-[3,6-dihydroxy-6-methyl-5-(2-methylbut-2-enoyloxy)hept-1-en-2-yl]-2-hydroxy-2-methylcyclohexyl] 2-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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 99.80% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.72% | 96.09% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 97.32% | 89.34% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.29% | 91.11% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 95.84% | 95.17% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 94.89% | 95.69% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.84% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.75% | 94.45% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 91.09% | 96.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 91.01% | 91.19% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 88.70% | 98.75% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 87.38% | 89.50% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.89% | 90.17% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 85.37% | 93.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 84.16% | 96.47% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.33% | 91.07% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 83.15% | 92.29% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 81.82% | 91.24% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.61% | 93.56% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.71% | 97.14% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.66% | 94.33% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.24% | 95.50% |
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.
| Ligularia thyrsoidea |
| PubChem | 162861011 |
| LOTUS | LTS0220689 |
| wikiData | Q105253807 |