(2S,3aS)-3a-(3,7-dimethylocta-2,6-dienyl)-6-hydroxy-2-(2-hydroxypropan-2-yl)-5-methyl-7-[(2R)-2-methylbutanoyl]-2,3-dihydro-1-benzofuran-4-one
| Internal ID | 51e3637f-d960-416e-bff4-0198b444134d |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Bicyclic monoterpenoids |
| IUPAC Name | (2S,3aS)-3a-(3,7-dimethylocta-2,6-dienyl)-6-hydroxy-2-(2-hydroxypropan-2-yl)-5-methyl-7-[(2R)-2-methylbutanoyl]-2,3-dihydro-1-benzofuran-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H40O5/c1-9-18(5)22(28)21-23(29)19(6)24(30)27(14-13-17(4)12-10-11-16(2)3)15-20(26(7,8)31)32-25(21)27/h11,13,18,20,29,31H,9-10,12,14-15H2,1-8H3/t18-,20+,27-/m1/s1 |
| InChI Key | RAZPLVILXFNLJF-ZNFWPTJWSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H40O5 |
| Molecular Weight | 444.60 g/mol |
| Exact Mass | 444.28757437 g/mol |
| Topological Polar Surface Area (TPSA) | 83.80 Ų |
| XlogP | 5.60 |
| There are no found synonyms. |
![2D Structure of (2S,3aS)-3a-(3,7-dimethylocta-2,6-dienyl)-6-hydroxy-2-(2-hydroxypropan-2-yl)-5-methyl-7-[(2R)-2-methylbutanoyl]-2,3-dihydro-1-benzofuran-4-one](https://plantaedb.com/storage/docs/compounds/2023/11/356151b0-8480-11ee-8fd3-974c7e3156b4.jpg "2D Structure of (2S,3aS)-3a-(3,7-dimethylocta-2,6-dienyl)-6-hydroxy-2-(2-hydroxypropan-2-yl)-5-methyl-7-[(2R)-2-methylbutanoyl]-2,3-dihydro-1-benzofuran-4-one")
| 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 | 96.52% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.45% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.61% | 94.45% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 94.05% | 89.34% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.96% | 97.25% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.69% | 94.73% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.19% | 85.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.42% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.49% | 99.23% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 87.61% | 97.21% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 87.03% | 96.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.97% | 96.09% |
| CHEMBL236 | P41143 | Delta opioid receptor | 86.94% | 99.35% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.57% | 93.56% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 85.73% | 90.08% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.96% | 97.09% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 84.95% | 96.90% |
| CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 83.93% | 80.00% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 83.70% | 90.93% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.61% | 95.56% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.52% | 96.47% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 80.35% | 89.50% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.17% | 93.00% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 80.07% | 95.71% |
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.
| Hypericum yojiroanum |
| PubChem | 162868492 |
| LOTUS | LTS0197847 |
| wikiData | Q105232990 |