2-[(9-Hydroxy-3,5-dimethyl-5,6,7,8-tetrahydrobenzo[f][1]benzofuran-4-yl)methyl]-3,5-dimethyl-6-pent-3-enyl-1-benzofuran-4,7-dione
| Internal ID | 29434676-b5c8-4fea-8b3d-5866c120f11b |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids |
| IUPAC Name | 2-[(9-hydroxy-3,5-dimethyl-5,6,7,8-tetrahydrobenzo[f][1]benzofuran-4-yl)methyl]-3,5-dimethyl-6-pent-3-enyl-1-benzofuran-4,7-dione |
| SMILES (Canonical) | CC=CCCC1=C(C(=O)C2=C(C1=O)OC(=C2C)CC3=C4C(=COC4=C(C5=C3C(CCC5)C)O)C)C |
| SMILES (Isomeric) | CC=CCCC1=C(C(=O)C2=C(C1=O)OC(=C2C)CC3=C4C(=COC4=C(C5=C3C(CCC5)C)O)C)C |
| InChI | InChI=1S/C30H32O5/c1-6-7-8-11-19-17(4)26(31)25-18(5)22(35-30(25)27(19)32)13-21-23-15(2)10-9-12-20(23)28(33)29-24(21)16(3)14-34-29/h6-7,14-15,33H,8-13H2,1-5H3 |
| InChI Key | NYALJMJYPVDKLK-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H32O5 |
| Molecular Weight | 472.60 g/mol |
| Exact Mass | 472.22497412 g/mol |
| Topological Polar Surface Area (TPSA) | 80.60 Ų |
| XlogP | 7.30 |
| There are no found synonyms. |
![2D Structure of 2-[(9-Hydroxy-3,5-dimethyl-5,6,7,8-tetrahydrobenzo[f][1]benzofuran-4-yl)methyl]-3,5-dimethyl-6-pent-3-enyl-1-benzofuran-4,7-dione](https://plantaedb.com/storage/docs/compounds/2023/11/a4cfed80-81c5-11ee-800d-b3189defb00f.jpg "2D Structure of 2-[(9-Hydroxy-3,5-dimethyl-5,6,7,8-tetrahydrobenzo[f][1]benzofuran-4-yl)methyl]-3,5-dimethyl-6-pent-3-enyl-1-benzofuran-4,7-dione")
| 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 | 98.62% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 96.82% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.07% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.82% | 95.56% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 92.10% | 95.17% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.01% | 99.23% |
| CHEMBL4361 | Q07820 | Induced myeloid leukemia cell differentiation protein Mcl-1 | 90.87% | 95.52% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 88.51% | 89.34% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.27% | 97.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.02% | 90.71% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 85.09% | 96.37% |
| CHEMBL4835 | P00338 | L-lactate dehydrogenase A chain | 83.70% | 95.34% |
| CHEMBL239 | Q07869 | Peroxisome proliferator-activated receptor alpha | 82.94% | 90.75% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.68% | 94.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.58% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.88% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.58% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.25% | 86.33% |
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 virgaurea |
| PubChem | 162937570 |
| LOTUS | LTS0270719 |
| wikiData | Q105187409 |