[(2S,3R,4S,5S,6R)-2-[[(1aS,4R,4aR,7S,7aR,7bS)-1,1,4,7-tetramethyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulen-4-yl]oxy]-3-acetyloxy-5-hydroxy-6-methyloxan-4-yl] (E)-2-methylbut-2-enoate
| Internal ID | 6a4ba5e3-de84-4ec9-bea9-62bcd033c4ee |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides |
| IUPAC Name | [(2S,3R,4S,5S,6R)-2-[[(1aS,4R,4aR,7S,7aR,7bS)-1,1,4,7-tetramethyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulen-4-yl]oxy]-3-acetyloxy-5-hydroxy-6-methyloxan-4-yl] (E)-2-methylbut-2-enoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H44O7/c1-9-14(2)25(31)34-23-22(30)16(4)32-26(24(23)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+/m0/s1 |
| InChI Key | AOLXWOJZYPAABO-XUGQIHMKSA-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 [(2S,3R,4S,5S,6R)-2-[[(1aS,4R,4aR,7S,7aR,7bS)-1,1,4,7-tetramethyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulen-4-yl]oxy]-3-acetyloxy-5-hydroxy-6-methyloxan-4-yl] (E)-2-methylbut-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/287d3e40-8642-11ee-b3cd-5f05f99d3ab1.jpg "2D Structure of [(2S,3R,4S,5S,6R)-2-[[(1aS,4R,4aR,7S,7aR,7bS)-1,1,4,7-tetramethyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulen-4-yl]oxy]-3-acetyloxy-5-hydroxy-6-methyloxan-4-yl] (E)-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 | 97.53% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.32% | 91.11% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 93.64% | 96.77% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 92.57% | 91.19% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.57% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.73% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.59% | 100.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 87.85% | 95.93% |
| CHEMBL1163125 | O60885 | Bromodomain-containing protein 4 | 85.51% | 97.31% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 85.50% | 97.53% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 85.29% | 96.38% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 85.17% | 89.05% |
| CHEMBL1907601 | P11802 | Cyclin-dependent kinase 4/cyclin D1 | 84.67% | 98.99% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 84.27% | 92.50% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.86% | 95.89% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 83.01% | 94.80% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.98% | 95.89% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 81.71% | 83.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.47% | 90.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.34% | 94.45% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 81.31% | 89.50% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.08% | 98.95% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.05% | 92.94% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.28% | 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 | 162950590 |
| LOTUS | LTS0234649 |
| wikiData | Q104915787 |