(1S,4S,6R,7S)-7-[(1E,3E,5E,7E)-8-[(2S,5R,6S)-5-hydroxy-3,5,6-trimethyl-2,6-dihydropyran-2-yl]nona-1,3,5,7-tetraenyl]-4,6,7-trimethyl-2-oxabicyclo[2.2.1]heptane-3,5-dione
| Internal ID | 9d59959b-29f4-4db1-9121-a2a1dd0f79cc |
| Taxonomy | Organoheterocyclic compounds > Lactones > Delta valerolactones |
| IUPAC Name | (1S,4S,6R,7S)-7-[(1E,3E,5E,7E)-8-[(2S,5R,6S)-5-hydroxy-3,5,6-trimethyl-2,6-dihydropyran-2-yl]nona-1,3,5,7-tetraenyl]-4,6,7-trimethyl-2-oxabicyclo[2.2.1]heptane-3,5-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C26H34O5/c1-16(20-17(2)15-25(6,29)19(4)30-20)13-11-9-8-10-12-14-24(5)22-18(3)21(27)26(24,7)23(28)31-22/h8-15,18-20,22,29H,1-7H3/b10-8+,11-9+,14-12+,16-13+/t18-,19-,20-,22-,24+,25+,26-/m0/s1 |
| InChI Key | OIAYQCKIWDEKOE-SSSUSLIJSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C26H34O5 |
| Molecular Weight | 426.50 g/mol |
| Exact Mass | 426.24062418 g/mol |
| Topological Polar Surface Area (TPSA) | 72.80 Ų |
| XlogP | 4.40 |
| There are no found synonyms. |
![2D Structure of (1S,4S,6R,7S)-7-[(1E,3E,5E,7E)-8-[(2S,5R,6S)-5-hydroxy-3,5,6-trimethyl-2,6-dihydropyran-2-yl]nona-1,3,5,7-tetraenyl]-4,6,7-trimethyl-2-oxabicyclo[2.2.1]heptane-3,5-dione](https://plantaedb.com/storage/docs/compounds/2023/11/ff1172c0-828b-11ee-acd6-f1c9a2bb50a3.jpg "2D Structure of (1S,4S,6R,7S)-7-[(1E,3E,5E,7E)-8-[(2S,5R,6S)-5-hydroxy-3,5,6-trimethyl-2,6-dihydropyran-2-yl]nona-1,3,5,7-tetraenyl]-4,6,7-trimethyl-2-oxabicyclo[2.2.1]heptane-3,5-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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.80% | 83.82% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.63% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.79% | 94.73% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 87.60% | 95.64% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.97% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.86% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.85% | 86.33% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.78% | 94.75% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 85.67% | 89.63% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.25% | 99.23% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.97% | 92.94% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.54% | 96.90% |
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.
| There are no matching plants. |
| PubChem | 163186743 |
| LOTUS | LTS0118987 |
| wikiData | Q105195602 |