(3'-Formyl-7-hydroxy-4',4',10-trimethyl-2,11-dioxospiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,2'-cyclohexane]-1'-yl) acetate
| Internal ID | 1cafc0d3-b28f-4db6-981d-055a89525782 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | (3'-formyl-7-hydroxy-4',4',10-trimethyl-2,11-dioxospiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,2'-cyclohexane]-1'-yl) acetate |
| SMILES (Canonical) | CC1C2CC(C3C(C2)(C1=O)C(=O)OCC34C(CCC(C4C=O)(C)C)OC(=O)C)O |
| SMILES (Isomeric) | CC1C2CC(C3C(C2)(C1=O)C(=O)OCC34C(CCC(C4C=O)(C)C)OC(=O)C)O |
| InChI | InChI=1S/C22H30O7/c1-11-13-7-14(25)17-21(8-13,18(11)26)19(27)28-10-22(17)15(9-23)20(3,4)6-5-16(22)29-12(2)24/h9,11,13-17,25H,5-8,10H2,1-4H3 |
| InChI Key | FOZIRCRTSCHOHT-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H30O7 |
| Molecular Weight | 406.50 g/mol |
| Exact Mass | 406.19915329 g/mol |
| Topological Polar Surface Area (TPSA) | 107.00 Ų |
| XlogP | 1.60 |
| There are no found synonyms. |
![2D Structure of (3'-Formyl-7-hydroxy-4',4',10-trimethyl-2,11-dioxospiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,2'-cyclohexane]-1'-yl) acetate](https://plantaedb.com/storage/docs/compounds/2023/11/5acf84a0-8646-11ee-8975-2deae63e01b1.jpg "2D Structure of (3'-Formyl-7-hydroxy-4',4',10-trimethyl-2,11-dioxospiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,2'-cyclohexane]-1'-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 | 95.47% | 91.11% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 94.75% | 83.82% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.41% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.49% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.60% | 85.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.68% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.82% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.73% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.19% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.27% | 98.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.95% | 91.19% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.25% | 97.14% |
| CHEMBL1871 | P10275 | Androgen Receptor | 84.10% | 96.43% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.77% | 99.23% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 83.51% | 96.77% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 82.89% | 93.04% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.60% | 93.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.53% | 91.07% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.21% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.80% | 86.33% |
| CHEMBL5028 | O14672 | ADAM10 | 80.08% | 97.50% |
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 |
| Isodon setschwanensis |
| PubChem | 14707330 |
| LOTUS | LTS0101471 |
| wikiData | Q104999045 |