[(1S,2Z,4S,8R,9R,11R,13S)-13-acetyloxy-1-hydroxy-2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-2-en-9-yl] 2-methylpropanoate
| Internal ID | 2fce2e8a-c0d0-45d9-9bc8-9095f641c168 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones |
| IUPAC Name | [(1S,2Z,4S,8R,9R,11R,13S)-13-acetyloxy-1-hydroxy-2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-2-en-9-yl] 2-methylpropanoate |
| SMILES (Canonical) | CC1=CC2C(C(CC3(CC(C1(O3)O)OC(=O)C)C)OC(=O)C(C)C)C(=C)C(=O)O2 |
| SMILES (Isomeric) | C/C/1=C/[C@H]2[C@@H]([C@@H](C[C@@]3(C[C@@H]([C@]1(O3)O)OC(=O)C)C)OC(=O)C(C)C)C(=C)C(=O)O2 |
| InChI | InChI=1S/C21H28O8/c1-10(2)18(23)28-15-8-20(6)9-16(26-13(5)22)21(25,29-20)11(3)7-14-17(15)12(4)19(24)27-14/h7,10,14-17,25H,4,8-9H2,1-3,5-6H3/b11-7-/t14-,15+,16-,17-,20+,21-/m0/s1 |
| InChI Key | FFEWGNMVSRKASV-KMIJILSMSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H28O8 |
| Molecular Weight | 408.40 g/mol |
| Exact Mass | 408.17841785 g/mol |
| Topological Polar Surface Area (TPSA) | 108.00 Ų |
| XlogP | 1.50 |
| There are no found synonyms. |
![2D Structure of [(1S,2Z,4S,8R,9R,11R,13S)-13-acetyloxy-1-hydroxy-2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-2-en-9-yl] 2-methylpropanoate](https://plantaedb.com/storage/docs/compounds/2023/11/6a8a5610-857a-11ee-a571-83105f983abc.jpg "2D Structure of [(1S,2Z,4S,8R,9R,11R,13S)-13-acetyloxy-1-hydroxy-2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-2-en-9-yl] 2-methylpropanoate")
| 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 | 97.11% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.96% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.23% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.23% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.85% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.13% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.62% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.02% | 86.33% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.65% | 95.50% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 84.07% | 97.36% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.81% | 91.19% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 83.64% | 97.33% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.38% | 91.07% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 82.87% | 96.47% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.49% | 92.62% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.02% | 94.00% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 80.86% | 85.30% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.35% | 97.14% |
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.
| Picradeniopsis woodhousei |
| PubChem | 162975859 |
| LOTUS | LTS0086774 |
| wikiData | Q104994419 |