[(1S,4'R,5R,6S,9R,11R)-4'-formyl-3',3'-dimethyl-10-methylidene-2,6'-dioxospiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,5'-cyclohexene]-11-yl] acetate
| Internal ID | b86eb88b-3618-4bd0-8803-f0f66737846d |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | [(1S,4'R,5R,6S,9R,11R)-4'-formyl-3',3'-dimethyl-10-methylidene-2,6'-dioxospiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,5'-cyclohexene]-11-yl] acetate |
| SMILES (Canonical) | CC(=O)OC1C(=C)C2CCC3C1(C2)C(=O)OCC34C(C(C=CC4=O)(C)C)C=O |
| SMILES (Isomeric) | CC(=O)O[C@@H]1C(=C)[C@@H]2CC[C@@H]3[C@]1(C2)C(=O)OC[C@]34[C@@H](C(C=CC4=O)(C)C)C=O |
| InChI | InChI=1S/C22H26O6/c1-12-14-5-6-15-21(9-14,18(12)28-13(2)24)19(26)27-11-22(15)16(10-23)20(3,4)8-7-17(22)25/h7-8,10,14-16,18H,1,5-6,9,11H2,2-4H3/t14-,15-,16-,18-,21+,22-/m1/s1 |
| InChI Key | FPJDSNSCWOWHGQ-ODFAKIGKSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H26O6 |
| Molecular Weight | 386.40 g/mol |
| Exact Mass | 386.17293854 g/mol |
| Topological Polar Surface Area (TPSA) | 86.70 Ų |
| XlogP | 1.70 |
| There are no found synonyms. |
![2D Structure of [(1S,4'R,5R,6S,9R,11R)-4'-formyl-3',3'-dimethyl-10-methylidene-2,6'-dioxospiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,5'-cyclohexene]-11-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/71075130-8468-11ee-9556-61531ddc461d.jpg "2D Structure of [(1S,4'R,5R,6S,9R,11R)-4'-formyl-3',3'-dimethyl-10-methylidene-2,6'-dioxospiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,5'-cyclohexene]-11-yl] acetate")
| 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 | 95.93% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.59% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.21% | 94.45% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 91.13% | 94.80% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 89.70% | 96.77% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.21% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.71% | 95.56% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 88.59% | 97.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.06% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.60% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.07% | 97.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.48% | 91.19% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.22% | 99.23% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.05% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.94% | 96.09% |
| CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 82.99% | 80.00% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 81.34% | 97.28% |
| CHEMBL1871 | P10275 | Androgen Receptor | 81.11% | 96.43% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.98% | 86.33% |
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.
| Isodon eriocalyx |
| PubChem | 162847244 |
| LOTUS | LTS0113844 |
| wikiData | Q104999226 |