[2-[9-[3,5-dihydroxy-6-(hydroxymethyl)-4-oxooxan-2-yl]oxy-7,8-dimethyl-3-oxo-5,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-7-yl]-1-(furan-3-yl)ethyl] acetate
| Internal ID | f5098424-a3fe-480f-9e8d-8a11a113808a |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides |
| IUPAC Name | [2-[9-[3,5-dihydroxy-6-(hydroxymethyl)-4-oxooxan-2-yl]oxy-7,8-dimethyl-3-oxo-5,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-7-yl]-1-(furan-3-yl)ethyl] acetate |
| SMILES (Canonical) | CC1C(CC23COC(=O)C2=CCCC3C1(C)CC(C4=COC=C4)OC(=O)C)OC5C(C(=O)C(C(O5)CO)O)O |
| SMILES (Isomeric) | CC1C(CC23COC(=O)C2=CCCC3C1(C)CC(C4=COC=C4)OC(=O)C)OC5C(C(=O)C(C(O5)CO)O)O |
| InChI | InChI=1S/C28H36O11/c1-14-18(38-26-24(33)23(32)22(31)20(11-29)39-26)10-28-13-36-25(34)17(28)5-4-6-21(28)27(14,3)9-19(37-15(2)30)16-7-8-35-12-16/h5,7-8,12,14,18-22,24,26,29,31,33H,4,6,9-11,13H2,1-3H3 |
| InChI Key | DVPUJFIVRJPQPY-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H36O11 |
| Molecular Weight | 548.60 g/mol |
| Exact Mass | 548.22576196 g/mol |
| Topological Polar Surface Area (TPSA) | 162.00 Ų |
| XlogP | 2.00 |
| There are no found synonyms. |
![2D Structure of [2-[9-[3,5-dihydroxy-6-(hydroxymethyl)-4-oxooxan-2-yl]oxy-7,8-dimethyl-3-oxo-5,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-7-yl]-1-(furan-3-yl)ethyl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/2464f920-8631-11ee-833f-4d0a0b89ee74.jpg "2D Structure of [2-[9-[3,5-dihydroxy-6-(hydroxymethyl)-4-oxooxan-2-yl]oxy-7,8-dimethyl-3-oxo-5,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-7-yl]-1-(furan-3-yl)ethyl] acetate")
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.21% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.36% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.35% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.09% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.19% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.07% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.15% | 89.00% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 87.17% | 94.80% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.98% | 97.25% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.25% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.61% | 95.56% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 84.43% | 83.82% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.36% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.97% | 91.19% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 82.80% | 95.71% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.96% | 95.50% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 81.20% | 89.67% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.00% | 94.00% |
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.
| Salvia splendens |
| PubChem | 76019168 |
| LOTUS | LTS0075236 |
| wikiData | Q104990285 |