[(3aS,6E,8R,10Z,11aR)-8-acetyloxy-6-(hydroxymethyl)-3-methylidene-2,5-dioxo-4,8,9,11a-tetrahydro-3aH-cyclodeca[b]furan-10-yl]methyl 3-methylbutanoate
| Internal ID | 5300a6ea-ca0d-417b-b6b6-9e86d7346dce |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Germacranolides and derivatives |
| IUPAC Name | [(3aS,6E,8R,10Z,11aR)-8-acetyloxy-6-(hydroxymethyl)-3-methylidene-2,5-dioxo-4,8,9,11a-tetrahydro-3aH-cyclodeca[b]furan-10-yl]methyl 3-methylbutanoate |
| SMILES (Canonical) | CC(C)CC(=O)OCC1=CC2C(CC(=O)C(=CC(C1)OC(=O)C)CO)C(=C)C(=O)O2 |
| SMILES (Isomeric) | CC(C)CC(=O)OC/C/1=C\[C@@H]2[C@@H](CC(=O)/C(=C/[C@@H](C1)OC(=O)C)/CO)C(=C)C(=O)O2 |
| InChI | InChI=1S/C22H28O8/c1-12(2)5-21(26)28-11-15-6-17(29-14(4)24)8-16(10-23)19(25)9-18-13(3)22(27)30-20(18)7-15/h7-8,12,17-18,20,23H,3,5-6,9-11H2,1-2,4H3/b15-7-,16-8+/t17-,18+,20-/m1/s1 |
| InChI Key | PKRVXIIZNSTWTA-JYONKHJDSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C22H28O8 |
| Molecular Weight | 420.50 g/mol |
| Exact Mass | 420.17841785 g/mol |
| Topological Polar Surface Area (TPSA) | 116.00 Ų |
| XlogP | 1.40 |
| There are no found synonyms. |
![2D Structure of [(3aS,6E,8R,10Z,11aR)-8-acetyloxy-6-(hydroxymethyl)-3-methylidene-2,5-dioxo-4,8,9,11a-tetrahydro-3aH-cyclodeca[b]furan-10-yl]methyl 3-methylbutanoate](https://plantaedb.com/storage/docs/compounds/2023/11/18fff220-858b-11ee-b41b-bda6552088f9.jpg "2D Structure of [(3aS,6E,8R,10Z,11aR)-8-acetyloxy-6-(hydroxymethyl)-3-methylidene-2,5-dioxo-4,8,9,11a-tetrahydro-3aH-cyclodeca[b]furan-10-yl]methyl 3-methylbutanoate")
| 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 |
|---|---|---|---|---|
| CHEMBL2996 | Q05655 | Protein kinase C delta | 95.70% | 97.79% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.43% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.42% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.22% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.75% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.93% | 85.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.60% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.52% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.13% | 99.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.49% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.30% | 86.33% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 81.21% | 90.08% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 81.07% | 98.03% |
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.
| Mikania guaco |
| PubChem | 163097055 |
| LOTUS | LTS0084738 |
| wikiData | Q105210589 |