2-[(2S,4aS,4bS,5R,7S,8aS,9aS)-2-ethenyl-2,4b,6,6,9a-pentamethyl-7-[(Z)-2-methylbut-2-enoyl]oxy-4,4a,5,7,8,8a-hexahydro-3H-pyrano[2,3-b][1]benzofuran-5-yl]acetic acid
| Internal ID | 97e74843-467a-402f-ac25-95b9082f9efc |
| Taxonomy | Organoheterocyclic compounds > Furopyrans |
| IUPAC Name | 2-[(2S,4aS,4bS,5R,7S,8aS,9aS)-2-ethenyl-2,4b,6,6,9a-pentamethyl-7-[(Z)-2-methylbut-2-enoyl]oxy-4,4a,5,7,8,8a-hexahydro-3H-pyrano[2,3-b][1]benzofuran-5-yl]acetic acid |
| SMILES (Canonical) | CC=C(C)C(=O)OC1CC2C(C3CCC(OC3(O2)C)(C)C=C)(C(C1(C)C)CC(=O)O)C |
| SMILES (Isomeric) | C/C=C(/C)\C(=O)O[C@H]1C[C@H]2[C@]([C@@H]3CC[C@@](O[C@@]3(O2)C)(C)C=C)([C@@H](C1(C)C)CC(=O)O)C |
| InChI | InChI=1S/C25H38O6/c1-9-15(3)21(28)29-18-14-19-24(7,17(13-20(26)27)22(18,4)5)16-11-12-23(6,10-2)31-25(16,8)30-19/h9-10,16-19H,2,11-14H2,1,3-8H3,(H,26,27)/b15-9-/t16-,17+,18-,19-,23+,24+,25-/m0/s1 |
| InChI Key | DSQIXMCOGZFQDZ-AXZDISICSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H38O6 |
| Molecular Weight | 434.60 g/mol |
| Exact Mass | 434.26683893 g/mol |
| Topological Polar Surface Area (TPSA) | 82.10 Ų |
| XlogP | 4.60 |
| There are no found synonyms. |
![2D Structure of 2-[(2S,4aS,4bS,5R,7S,8aS,9aS)-2-ethenyl-2,4b,6,6,9a-pentamethyl-7-[(Z)-2-methylbut-2-enoyl]oxy-4,4a,5,7,8,8a-hexahydro-3H-pyrano[2,3-b][1]benzofuran-5-yl]acetic acid](https://plantaedb.com/storage/docs/compounds/2023/11/a9a0ceb0-8569-11ee-a7ea-8f1e4fc3a781.jpg "2D Structure of 2-[(2S,4aS,4bS,5R,7S,8aS,9aS)-2-ethenyl-2,4b,6,6,9a-pentamethyl-7-[(Z)-2-methylbut-2-enoyl]oxy-4,4a,5,7,8,8a-hexahydro-3H-pyrano[2,3-b][1]benzofuran-5-yl]acetic acid")
| 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 | 96.06% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.03% | 91.11% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 93.03% | 91.19% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 88.70% | 93.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 85.22% | 95.50% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.15% | 96.95% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 85.10% | 97.53% |
| CHEMBL5028 | O14672 | ADAM10 | 84.05% | 97.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.75% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.58% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.82% | 89.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.38% | 93.04% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.31% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.28% | 99.17% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.99% | 99.23% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.98% | 92.94% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.72% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.00% | 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.
| Helichrysum ambiguum |
| PubChem | 162986814 |
| LOTUS | LTS0163016 |
| wikiData | Q104987957 |