[(1S,2S,7R,10R,11R,12R)-4-hydroxy-1,5-dimethyl-9-oxo-8-oxatetracyclo[8.3.1.02,6.07,11]tetradec-5-en-12-yl] 3-methylbutanoate
| Internal ID | 78bfa9ce-238a-491d-8fc2-720a3ee2fc66 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones |
| IUPAC Name | [(1S,2S,7R,10R,11R,12R)-4-hydroxy-1,5-dimethyl-9-oxo-8-oxatetracyclo[8.3.1.02,6.07,11]tetradec-5-en-12-yl] 3-methylbutanoate |
| SMILES (Canonical) | CC1=C2C(CC1O)C3(CC4C(C2OC4=O)C(C3)OC(=O)CC(C)C)C |
| SMILES (Isomeric) | CC1=C2[C@@H](CC1O)[C@]3(C[C@@H]4[C@@H]([C@H]2OC4=O)[C@@H](C3)OC(=O)CC(C)C)C |
| InChI | InChI=1S/C20H28O5/c1-9(2)5-15(22)24-14-8-20(4)7-11-17(14)18(25-19(11)23)16-10(3)13(21)6-12(16)20/h9,11-14,17-18,21H,5-8H2,1-4H3/t11-,12-,13?,14-,17-,18+,20+/m1/s1 |
| InChI Key | WJTCOCPCPLYSKO-GWYCZCPTSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H28O5 |
| Molecular Weight | 348.40 g/mol |
| Exact Mass | 348.19367399 g/mol |
| Topological Polar Surface Area (TPSA) | 72.80 Ų |
| XlogP | 1.70 |
| There are no found synonyms. |
![2D Structure of [(1S,2S,7R,10R,11R,12R)-4-hydroxy-1,5-dimethyl-9-oxo-8-oxatetracyclo[8.3.1.02,6.07,11]tetradec-5-en-12-yl] 3-methylbutanoate](https://plantaedb.com/storage/docs/compounds/2023/11/8e5cd330-8599-11ee-8ad8-ed6d99f8308c.jpg "2D Structure of [(1S,2S,7R,10R,11R,12R)-4-hydroxy-1,5-dimethyl-9-oxo-8-oxatetracyclo[8.3.1.02,6.07,11]tetradec-5-en-12-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 | 95.89% | 91.11% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 95.82% | 96.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.64% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.76% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.12% | 85.14% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 92.70% | 96.47% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.51% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.42% | 97.25% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 90.29% | 90.93% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.21% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.76% | 98.95% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.36% | 93.56% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.24% | 95.50% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 85.02% | 97.21% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 83.83% | 95.71% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.59% | 97.14% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 82.31% | 97.79% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.15% | 99.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.36% | 89.00% |
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.
| Artemisia pontica |
| PubChem | 101688814 |
| LOTUS | LTS0137943 |
| wikiData | Q105307070 |