[(2R,3R,4S,5R,6S)-6-[[(1aR,4S,4aS,7R,7aS,7bS)-1,1,4,7-tetramethyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulen-4-yl]oxy]-5-acetyloxy-4-hydroxy-2-methyloxan-3-yl] (Z)-2-methylbut-2-enoate
| Internal ID | a4204584-b094-4a89-947d-9de71f491018 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides |
| IUPAC Name | [(2R,3R,4S,5R,6S)-6-[[(1aR,4S,4aS,7R,7aS,7bS)-1,1,4,7-tetramethyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulen-4-yl]oxy]-5-acetyloxy-4-hydroxy-2-methyloxan-3-yl] (Z)-2-methylbut-2-enoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H44O7/c1-9-14(2)25(31)34-23-16(4)32-26(24(22(23)30)33-17(5)29)35-28(8)13-12-19-21(27(19,6)7)20-15(3)10-11-18(20)28/h9,15-16,18-24,26,30H,10-13H2,1-8H3/b14-9-/t15-,16-,18+,19-,20-,21-,22+,23+,24-,26+,28+/m1/s1 |
| InChI Key | SKAKJPNQCVOEEY-KTFFIBKXSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C28H44O7 |
| Molecular Weight | 492.60 g/mol |
| Exact Mass | 492.30870374 g/mol |
| Topological Polar Surface Area (TPSA) | 91.30 Ų |
| XlogP | 5.00 |
| There are no found synonyms. |
![2D Structure of [(2R,3R,4S,5R,6S)-6-[[(1aR,4S,4aS,7R,7aS,7bS)-1,1,4,7-tetramethyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulen-4-yl]oxy]-5-acetyloxy-4-hydroxy-2-methyloxan-3-yl] (Z)-2-methylbut-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/b05da480-8658-11ee-b642-99a2e930b471.jpg "2D Structure of [(2R,3R,4S,5R,6S)-6-[[(1aR,4S,4aS,7R,7aS,7bS)-1,1,4,7-tetramethyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulen-4-yl]oxy]-5-acetyloxy-4-hydroxy-2-methyloxan-3-yl] (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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.56% | 96.09% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 95.59% | 96.77% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.37% | 91.11% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 92.00% | 91.19% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.36% | 86.33% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 89.15% | 95.64% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.78% | 100.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 87.73% | 95.93% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.70% | 89.00% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 87.14% | 89.05% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.49% | 90.17% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 85.64% | 96.38% |
| CHEMBL1907601 | P11802 | Cyclin-dependent kinase 4/cyclin D1 | 84.61% | 98.99% |
| CHEMBL1163125 | O60885 | Bromodomain-containing protein 4 | 84.57% | 97.31% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 83.47% | 92.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.87% | 95.89% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.38% | 92.94% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 82.20% | 98.75% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.12% | 94.45% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.81% | 95.89% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 80.73% | 89.50% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 80.49% | 97.53% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.00% | 97.09% |
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.
| Pittosporum tobira |
| PubChem | 162960775 |
| LOTUS | LTS0071494 |
| wikiData | Q105254692 |