2-[(2S,4aS,4bS,5R,7S,8aS,9aS)-7-acetyloxy-2-ethenyl-2,4b,6,6,9a-pentamethyl-4,4a,5,7,8,8a-hexahydro-3H-pyrano[2,3-b][1]benzofuran-5-yl]acetic acid
| Internal ID | 5939d264-a377-4ab3-a3d8-8038a6166130 |
| Taxonomy | Organoheterocyclic compounds > Furopyrans |
| IUPAC Name | 2-[(2S,4aS,4bS,5R,7S,8aS,9aS)-7-acetyloxy-2-ethenyl-2,4b,6,6,9a-pentamethyl-4,4a,5,7,8,8a-hexahydro-3H-pyrano[2,3-b][1]benzofuran-5-yl]acetic acid |
| SMILES (Canonical) | CC(=O)OC1CC2C(C3CCC(OC3(O2)C)(C)C=C)(C(C1(C)C)CC(=O)O)C |
| SMILES (Isomeric) | CC(=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/C22H34O6/c1-8-20(5)10-9-14-21(6)15(11-18(24)25)19(3,4)16(26-13(2)23)12-17(21)27-22(14,7)28-20/h8,14-17H,1,9-12H2,2-7H3,(H,24,25)/t14-,15+,16-,17-,20+,21+,22-/m0/s1 |
| InChI Key | LIUXSZOGZQFTBQ-KLNHGJCOSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H34O6 |
| Molecular Weight | 394.50 g/mol |
| Exact Mass | 394.23553880 g/mol |
| Topological Polar Surface Area (TPSA) | 82.10 Ų |
| XlogP | 3.40 |
| There are no found synonyms. |
![2D Structure of 2-[(2S,4aS,4bS,5R,7S,8aS,9aS)-7-acetyloxy-2-ethenyl-2,4b,6,6,9a-pentamethyl-4,4a,5,7,8,8a-hexahydro-3H-pyrano[2,3-b][1]benzofuran-5-yl]acetic acid](https://plantaedb.com/storage/docs/compounds/2023/11/541ed380-81f9-11ee-a003-61375b2e8bcc.jpg "2D Structure of 2-[(2S,4aS,4bS,5R,7S,8aS,9aS)-7-acetyloxy-2-ethenyl-2,4b,6,6,9a-pentamethyl-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 | 96.24% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.42% | 91.11% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 93.93% | 91.19% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 85.98% | 95.50% |
| CHEMBL5028 | O14672 | ADAM10 | 85.89% | 97.50% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 85.36% | 93.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.77% | 86.33% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.54% | 96.95% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.80% | 98.95% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 81.57% | 89.50% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.22% | 97.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.10% | 99.17% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.67% | 93.04% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 80.63% | 97.53% |
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 | 162898054 |
| LOTUS | LTS0265693 |
| wikiData | Q105152370 |