(1R,2S,3S,4S,8S,9S,10S,11S)-3-hydroxy-2,11-dimethyl-7-methylidene-9-[(2-methylpropan-2-yl)oxy]-5,14-dioxatetracyclo[9.2.1.02,10.04,8]tetradecan-6-one
| Internal ID | 17c29cec-05d9-475e-8c6a-04715c3eb80b |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Eudesmanolides, secoeudesmanolides, and derivatives |
| IUPAC Name | (1R,2S,3S,4S,8S,9S,10S,11S)-3-hydroxy-2,11-dimethyl-7-methylidene-9-[(2-methylpropan-2-yl)oxy]-5,14-dioxatetracyclo[9.2.1.02,10.04,8]tetradecan-6-one |
| SMILES (Canonical) | CC12CCC(O1)C3(C2C(C4C(C3O)OC(=O)C4=C)OC(C)(C)C)C |
| SMILES (Isomeric) | C[C@@]12CC[C@@H](O1)[C@]3([C@H]2[C@H]([C@H]4[C@@H]([C@H]3O)OC(=O)C4=C)OC(C)(C)C)C |
| InChI | InChI=1S/C19H28O5/c1-9-11-12(24-17(2,3)4)14-18(5)8-7-10(23-18)19(14,6)15(20)13(11)22-16(9)21/h10-15,20H,1,7-8H2,2-6H3/t10-,11+,12+,13+,14+,15-,18+,19+/m1/s1 |
| InChI Key | XVJNAEOCXFSHRU-TZFBGNBJSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H28O5 |
| Molecular Weight | 336.40 g/mol |
| Exact Mass | 336.19367399 g/mol |
| Topological Polar Surface Area (TPSA) | 65.00 Ų |
| XlogP | 2.00 |
| There are no found synonyms. |
![2D Structure of (1R,2S,3S,4S,8S,9S,10S,11S)-3-hydroxy-2,11-dimethyl-7-methylidene-9-[(2-methylpropan-2-yl)oxy]-5,14-dioxatetracyclo[9.2.1.02,10.04,8]tetradecan-6-one](https://plantaedb.com/storage/docs/compounds/2023/11/c08cb4e0-839d-11ee-b047-6370e3f01ccb.jpg "2D Structure of (1R,2S,3S,4S,8S,9S,10S,11S)-3-hydroxy-2,11-dimethyl-7-methylidene-9-[(2-methylpropan-2-yl)oxy]-5,14-dioxatetracyclo[9.2.1.02,10.04,8]tetradecan-6-one")
| 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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.00% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.68% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.23% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.03% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.83% | 98.95% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 88.00% | 97.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.81% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.22% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.61% | 95.89% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 85.00% | 97.05% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.89% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.65% | 97.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.51% | 94.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.76% | 91.07% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 83.03% | 93.04% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 82.81% | 91.49% |
| CHEMBL1871 | P10275 | Androgen Receptor | 82.77% | 96.43% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 82.54% | 97.79% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 81.17% | 90.93% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 80.50% | 94.78% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.41% | 100.00% |
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.
| Sphagneticola trilobata |
| PubChem | 162955072 |
| LOTUS | LTS0122875 |
| wikiData | Q105342926 |