[(2S,3R,4S,5R,6R)-2-[[(1aR,4R,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]-4,5-dihydroxy-6-methyloxan-3-yl] (E)-2-methylbut-2-enoate
| Internal ID | eade53d9-43da-490e-9364-4642c32f309f |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides |
| IUPAC Name | [(2S,3R,4S,5R,6R)-2-[[(1aR,4R,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]-4,5-dihydroxy-6-methyloxan-3-yl] (E)-2-methylbut-2-enoate |
| SMILES (Canonical) | CC=C(C)C(=O)OC1C(C(C(OC1OC2(CCC3C(C3(C)C)C4C2CCC4C)C)C)O)O |
| SMILES (Isomeric) | C/C=C(\C)/C(=O)O[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O[C@@]2(CC[C@@H]3[C@@H](C3(C)C)[C@H]4[C@@H]2CC[C@H]4C)C)C)O)O |
| InChI | InChI=1S/C26H42O6/c1-8-13(2)23(29)31-22-21(28)20(27)15(4)30-24(22)32-26(7)12-11-17-19(25(17,5)6)18-14(3)9-10-16(18)26/h8,14-22,24,27-28H,9-12H2,1-7H3/b13-8+/t14-,15-,16+,17-,18-,19-,20+,21+,22-,24+,26-/m1/s1 |
| InChI Key | ZJDFOCVQLXHEEJ-CHSBRROWSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C26H42O6 |
| Molecular Weight | 450.60 g/mol |
| Exact Mass | 450.29813906 g/mol |
| Topological Polar Surface Area (TPSA) | 85.20 Ų |
| XlogP | 4.40 |
| There are no found synonyms. |
![2D Structure of [(2S,3R,4S,5R,6R)-2-[[(1aR,4R,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]-4,5-dihydroxy-6-methyloxan-3-yl] (E)-2-methylbut-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/0c46ace0-8715-11ee-babf-f7c8d4f257ae.jpg "2D Structure of [(2S,3R,4S,5R,6R)-2-[[(1aR,4R,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]-4,5-dihydroxy-6-methyloxan-3-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 | 97.37% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.45% | 91.11% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 93.68% | 96.77% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.79% | 90.17% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 91.78% | 91.19% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.17% | 86.33% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 88.87% | 96.38% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.53% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.76% | 100.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 86.56% | 95.93% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 86.20% | 89.05% |
| CHEMBL1163125 | O60885 | Bromodomain-containing protein 4 | 85.36% | 97.31% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 84.67% | 95.64% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 84.61% | 89.34% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.20% | 97.09% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 84.05% | 92.50% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 83.81% | 97.53% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.84% | 92.94% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.12% | 95.89% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 82.08% | 98.75% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 80.50% | 83.00% |
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.
| Calendula arvensis |
| Melicope obscura |
| PubChem | 44567063 |
| LOTUS | LTS0096357 |
| wikiData | Q105352866 |