[(5R,6R)-6-hydroxy-9-methoxy-3,5-dimethyl-5,6-dihydrobenzo[f][1]benzofuran-4-yl]methyl (Z)-2-methylbut-2-enoate
| Internal ID | e4c40cff-6102-4ae8-94ec-037546fecab6 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids |
| IUPAC Name | [(5R,6R)-6-hydroxy-9-methoxy-3,5-dimethyl-5,6-dihydrobenzo[f][1]benzofuran-4-yl]methyl (Z)-2-methylbut-2-enoate |
| SMILES (Canonical) | CC=C(C)C(=O)OCC1=C2C(=COC2=C(C3=C1C(C(C=C3)O)C)OC)C |
| SMILES (Isomeric) | C/C=C(/C)\C(=O)OCC1=C2C(=COC2=C(C3=C1[C@H]([C@@H](C=C3)O)C)OC)C |
| InChI | InChI=1S/C21H24O5/c1-6-11(2)21(23)26-10-15-17-12(3)9-25-20(17)19(24-5)14-7-8-16(22)13(4)18(14)15/h6-9,13,16,22H,10H2,1-5H3/b11-6-/t13-,16+/m0/s1 |
| InChI Key | HZKKUYMQQTYDGZ-RQBPHQRBSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H24O5 |
| Molecular Weight | 356.40 g/mol |
| Exact Mass | 356.16237386 g/mol |
| Topological Polar Surface Area (TPSA) | 68.90 Ų |
| XlogP | 3.80 |
| There are no found synonyms. |
![2D Structure of [(5R,6R)-6-hydroxy-9-methoxy-3,5-dimethyl-5,6-dihydrobenzo[f][1]benzofuran-4-yl]methyl (Z)-2-methylbut-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/95c48620-86fe-11ee-8bfc-55fc98720ea8.jpg "2D Structure of [(5R,6R)-6-hydroxy-9-methoxy-3,5-dimethyl-5,6-dihydrobenzo[f][1]benzofuran-4-yl]methyl (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 | 95.27% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.57% | 99.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.10% | 89.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 87.05% | 96.95% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 86.51% | 95.50% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.57% | 96.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.51% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.37% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.28% | 94.73% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 82.37% | 85.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.27% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.86% | 98.95% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.54% | 93.00% |
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.
| Senecio macrospermus |
| Senecio subsessilis |
| PubChem | 163185091 |
| LOTUS | LTS0050060 |
| wikiData | Q105035725 |