NCGC00169479-03_C23H28O9_(1aS,3R,4R,5S,5aS,8aR,10R,10aS)-3-Hydroxy-3,10-dimethyl-6-methylene-2,7-dioxododecahydrooxireno[7,8]cyclodeca[1,2-b]furan-4,5-diyl bis(2-methylacrylate)
| Internal ID | 71226342-cd56-459b-97e4-c3d09e6b58b8 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Germacranolides and derivatives |
| IUPAC Name | [(1R,3R,4S,6S,8R,9R,10S,11S)-8-hydroxy-3,8-dimethyl-12-methylidene-9-(2-methylprop-2-enoyloxy)-7,13-dioxo-5,14-dioxatricyclo[9.3.0.04,6]tetradecan-10-yl] 2-methylprop-2-enoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H28O9/c1-9(2)20(25)31-16-14-12(6)22(27)29-13(14)8-11(5)15-17(30-15)18(24)23(7,28)19(16)32-21(26)10(3)4/h11,13-17,19,28H,1,3,6,8H2,2,4-5,7H3/t11-,13-,14+,15+,16+,17+,19-,23+/m1/s1 |
| InChI Key | BWAZUXQZSXFTJK-VPTIGGDOSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C23H28O9 |
| Molecular Weight | 448.50 g/mol |
| Exact Mass | 448.17333247 g/mol |
| Topological Polar Surface Area (TPSA) | 129.00 Ų |
| XlogP | 2.50 |
| ACon1_000665 |
| NCGC00169479-01 |
| NCGC00169479-03 |
| BRD-K94817469-001-01-1 |
| NCGC00169479-03_C23H28O9_(1aS,3R,4R,5S,5aS,8aR,10R,10aS)-3-Hydroxy-3,10-dimethyl-6-methylene-2,7-dioxododecahydrooxireno[7,8]cyclodeca[1,2-b]furan-4,5-diyl bis(2-methylacrylate) |
![2D Structure of NCGC00169479-03_C23H28O9_(1aS,3R,4R,5S,5aS,8aR,10R,10aS)-3-Hydroxy-3,10-dimethyl-6-methylene-2,7-dioxododecahydrooxireno[7,8]cyclodeca[1,2-b]furan-4,5-diyl bis(2-methylacrylate)](https://plantaedb.com/storage/docs/compounds/2023/11/ccbc2900-85d9-11ee-8468-039563d1dfb1.jpg "2D Structure of NCGC00169479-03_C23H28O9_(1aS,3R,4R,5S,5aS,8aR,10R,10aS)-3-Hydroxy-3,10-dimethyl-6-methylene-2,7-dioxododecahydrooxireno[7,8]cyclodeca[1,2-b]furan-4,5-diyl bis(2-methylacrylate)")
| 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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 98.80% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.00% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.36% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.33% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.66% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.28% | 85.14% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.66% | 91.19% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.35% | 99.23% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 87.44% | 95.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.11% | 86.33% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 87.03% | 97.79% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.96% | 95.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.66% | 90.17% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.15% | 97.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.69% | 89.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.88% | 92.94% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.83% | 97.09% |
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.
| Calea urticifolia |
| PubChem | 24011663 |
| LOTUS | LTS0125052 |
| wikiData | Q104947095 |