[(2Z,4R,8S,9S,10R,11R)-10-acetyloxy-2,11-dimethyl-7-methylidene-6,12-dioxo-5,14-dioxatricyclo[9.2.1.04,8]tetradeca-1(13),2-dien-9-yl] 3-methylbutanoate
| Internal ID | c140fa8f-5433-4668-86b1-f2f6c9c502db |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones |
| IUPAC Name | [(2Z,4R,8S,9S,10R,11R)-10-acetyloxy-2,11-dimethyl-7-methylidene-6,12-dioxo-5,14-dioxatricyclo[9.2.1.04,8]tetradeca-1(13),2-dien-9-yl] 3-methylbutanoate |
| SMILES (Canonical) | CC1=CC2C(C(C(C3(C(=O)C=C1O3)C)OC(=O)C)OC(=O)CC(C)C)C(=C)C(=O)O2 |
| SMILES (Isomeric) | C/C/1=C/[C@@H]2[C@@H]([C@@H]([C@H]([C@@]3(C(=O)C=C1O3)C)OC(=O)C)OC(=O)CC(C)C)C(=C)C(=O)O2 |
| InChI | InChI=1S/C22H26O8/c1-10(2)7-17(25)29-19-18-12(4)21(26)28-15(18)8-11(3)14-9-16(24)22(6,30-14)20(19)27-13(5)23/h8-10,15,18-20H,4,7H2,1-3,5-6H3/b11-8-/t15-,18+,19+,20-,22+/m1/s1 |
| InChI Key | YWVBVULBBZDRQB-ZGMBCMNJSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H26O8 |
| Molecular Weight | 418.40 g/mol |
| Exact Mass | 418.16276778 g/mol |
| Topological Polar Surface Area (TPSA) | 105.00 Ų |
| XlogP | 2.10 |
| There are no found synonyms. |
![2D Structure of [(2Z,4R,8S,9S,10R,11R)-10-acetyloxy-2,11-dimethyl-7-methylidene-6,12-dioxo-5,14-dioxatricyclo[9.2.1.04,8]tetradeca-1(13),2-dien-9-yl] 3-methylbutanoate](https://plantaedb.com/storage/docs/compounds/2023/11/3d50e250-8550-11ee-8991-397cf206de13.jpg "2D Structure of [(2Z,4R,8S,9S,10R,11R)-10-acetyloxy-2,11-dimethyl-7-methylidene-6,12-dioxo-5,14-dioxatricyclo[9.2.1.04,8]tetradeca-1(13),2-dien-9-yl] 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.18% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.96% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.85% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.86% | 96.09% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 90.61% | 97.79% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.21% | 97.25% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 87.30% | 96.47% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.84% | 85.14% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.57% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.10% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.85% | 86.33% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.85% | 95.50% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.86% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.53% | 89.00% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 82.14% | 95.71% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 81.49% | 90.93% |
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.
| Neurolaena lobata |
| PubChem | 162983189 |
| LOTUS | LTS0257870 |
| wikiData | Q105367375 |