[(3aR,4S,7aR)-4-hydroxy-5-[(2S)-5-hydroxypentan-2-yl]-3-methylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-6-yl]methyl 2-methylpropanoate
| Internal ID | 3dc48c00-ef98-46fc-916c-e410c615c748 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones |
| IUPAC Name | [(3aR,4S,7aR)-4-hydroxy-5-[(2S)-5-hydroxypentan-2-yl]-3-methylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-6-yl]methyl 2-methylpropanoate |
| SMILES (Canonical) | CC(C)C(=O)OCC1=C(C(C2C(C1)OC(=O)C2=C)O)C(C)CCCO |
| SMILES (Isomeric) | C[C@@H](CCCO)C1=C(C[C@@H]2[C@@H]([C@@H]1O)C(=C)C(=O)O2)COC(=O)C(C)C |
| InChI | InChI=1S/C19H28O6/c1-10(2)18(22)24-9-13-8-14-16(12(4)19(23)25-14)17(21)15(13)11(3)6-5-7-20/h10-11,14,16-17,20-21H,4-9H2,1-3H3/t11-,14+,16-,17+/m0/s1 |
| InChI Key | SLCSQFRHNQJIOD-WGHIXYSZSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H28O6 |
| Molecular Weight | 352.40 g/mol |
| Exact Mass | 352.18858861 g/mol |
| Topological Polar Surface Area (TPSA) | 93.10 Ų |
| XlogP | 1.10 |
| There are no found synonyms. |
![2D Structure of [(3aR,4S,7aR)-4-hydroxy-5-[(2S)-5-hydroxypentan-2-yl]-3-methylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-6-yl]methyl 2-methylpropanoate](https://plantaedb.com/storage/docs/compounds/2023/11/078b0a60-8648-11ee-8ebb-8552147c0183.jpg "2D Structure of [(3aR,4S,7aR)-4-hydroxy-5-[(2S)-5-hydroxypentan-2-yl]-3-methylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-6-yl]methyl 2-methylpropanoate")
| 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.39% | 96.09% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 93.21% | 98.03% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.79% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.15% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.70% | 98.95% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 87.26% | 96.47% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.38% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.13% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.90% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.69% | 97.09% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 85.21% | 98.75% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.83% | 94.73% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 81.98% | 97.29% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 81.15% | 97.79% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.13% | 93.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.13% | 90.71% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 81.03% | 90.08% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 80.84% | 95.71% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.67% | 95.89% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.65% | 95.89% |
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.
| Eriophyllum lanatum |
| PubChem | 163186943 |
| LOTUS | LTS0208616 |
| wikiData | Q105255210 |