ethyl (1R,2S,5S,8S,9S,10R,11R)-5-hydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-12-ene-9-carboxylate
| Internal ID | 42698073-9a32-4ec8-bd78-c71e4d49ffee |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | ethyl (1R,2S,5S,8S,9S,10R,11R)-5-hydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-12-ene-9-carboxylate |
| SMILES (Canonical) | CCOC(=O)C1C2C3(C=CCC2(C4C15CC(=C)C(C5)(CC4)O)OC3=O)C |
| SMILES (Isomeric) | CCOC(=O)[C@H]1[C@@H]2[C@]3(C=CC[C@]2([C@@H]4[C@@]15CC(=C)[C@@](C5)(CC4)O)OC3=O)C |
| InChI | InChI=1S/C21H26O5/c1-4-25-16(22)14-15-18(3)7-5-8-21(15,26-17(18)23)13-6-9-20(24)11-19(13,14)10-12(20)2/h5,7,13-15,24H,2,4,6,8-11H2,1,3H3/t13-,14+,15+,18+,19-,20-,21+/m0/s1 |
| InChI Key | QGOSIVIFCBWUBP-BUUSDRKJSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H26O5 |
| Molecular Weight | 358.40 g/mol |
| Exact Mass | 358.17802393 g/mol |
| Topological Polar Surface Area (TPSA) | 72.80 Ų |
| XlogP | 1.90 |
| There are no found synonyms. |
![2D Structure of ethyl (1R,2S,5S,8S,9S,10R,11R)-5-hydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-12-ene-9-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/8f1cbee0-8437-11ee-8650-ad37490209b9.jpg "2D Structure of ethyl (1R,2S,5S,8S,9S,10R,11R)-5-hydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-12-ene-9-carboxylate")
| 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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.55% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.04% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.93% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.66% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.88% | 91.11% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 90.66% | 96.21% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.54% | 96.09% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 89.89% | 97.28% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 89.26% | 96.38% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.83% | 89.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 88.11% | 96.77% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.30% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.73% | 95.89% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 82.90% | 97.79% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.41% | 100.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.35% | 94.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.20% | 93.03% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.19% | 99.23% |
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.
| There are no matching plants. |
| PubChem | 163048284 |
| LOTUS | LTS0073914 |
| wikiData | Q105220486 |