[(3aS,4R,5S,7S,8aR)-3a,4-dihydroxy-4-methyl-1-methylidene-8-oxo-7-propan-2-yl-2,3,5,6,7,8a-hexahydroazulen-5-yl] (Z)-2-methylbut-2-enoate
| Internal ID | 0064ba4c-8d65-4d1d-ba91-b40e5d47f6bf |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Guaianes |
| IUPAC Name | [(3aS,4R,5S,7S,8aR)-3a,4-dihydroxy-4-methyl-1-methylidene-8-oxo-7-propan-2-yl-2,3,5,6,7,8a-hexahydroazulen-5-yl] (Z)-2-methylbut-2-enoate |
| SMILES (Canonical) | CC=C(C)C(=O)OC1CC(C(=O)C2C(=C)CCC2(C1(C)O)O)C(C)C |
| SMILES (Isomeric) | C/C=C(/C)\C(=O)O[C@H]1C[C@H](C(=O)[C@@H]2C(=C)CC[C@]2([C@]1(C)O)O)C(C)C |
| InChI | InChI=1S/C20H30O5/c1-7-12(4)18(22)25-15-10-14(11(2)3)17(21)16-13(5)8-9-20(16,24)19(15,6)23/h7,11,14-16,23-24H,5,8-10H2,1-4,6H3/b12-7-/t14-,15-,16-,19+,20-/m0/s1 |
| InChI Key | CNUDIHDLCLICBI-NNTJPFLESA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H30O5 |
| Molecular Weight | 350.40 g/mol |
| Exact Mass | 350.20932405 g/mol |
| Topological Polar Surface Area (TPSA) | 83.80 Ų |
| XlogP | 2.20 |
| There are no found synonyms. |
![2D Structure of [(3aS,4R,5S,7S,8aR)-3a,4-dihydroxy-4-methyl-1-methylidene-8-oxo-7-propan-2-yl-2,3,5,6,7,8a-hexahydroazulen-5-yl] (Z)-2-methylbut-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/c8e3e8e0-8768-11ee-84c7-07bdc9aef32e.jpg "2D Structure of [(3aS,4R,5S,7S,8aR)-3a,4-dihydroxy-4-methyl-1-methylidene-8-oxo-7-propan-2-yl-2,3,5,6,7,8a-hexahydroazulen-5-yl] (Z)-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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.69% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.76% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.37% | 97.25% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 90.90% | 96.38% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 90.68% | 95.69% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.56% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.54% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.27% | 89.00% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 86.68% | 91.24% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.61% | 98.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.06% | 91.19% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 86.05% | 91.07% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.00% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.34% | 95.89% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.16% | 94.75% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.52% | 99.23% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 82.67% | 94.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.37% | 93.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.13% | 95.50% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 81.10% | 90.08% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 80.85% | 95.71% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 80.10% | 89.50% |
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.
| Blumea balsamifera |
| PubChem | 163190022 |
| LOTUS | LTS0135633 |
| wikiData | Q104966348 |