(2'-Formyl-6'-hydroxy-1'-methyl-10-methylidene-2,11-dioxospiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,3'-cyclohexane]-1'-yl) acetate
| Internal ID | 343ddfe9-d9e5-4808-a01b-798f5a8a5de2 |
| Taxonomy | Organoheterocyclic compounds > Lactones > Delta valerolactones |
| IUPAC Name | (2'-formyl-6'-hydroxy-1'-methyl-10-methylidene-2,11-dioxospiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,3'-cyclohexane]-1'-yl) acetate |
| SMILES (Canonical) | CC(=O)OC1(C(CCC2(C1C=O)COC(=O)C34C2CCC(C3)C(=C)C4=O)O)C |
| SMILES (Isomeric) | CC(=O)OC1(C(CCC2(C1C=O)COC(=O)C34C2CCC(C3)C(=C)C4=O)O)C |
| InChI | InChI=1S/C21H26O7/c1-11-13-4-5-14-20(10-27-18(26)21(14,8-13)17(11)25)7-6-16(24)19(3,15(20)9-22)28-12(2)23/h9,13-16,24H,1,4-8,10H2,2-3H3 |
| InChI Key | BITAPDGIJZCPPW-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H26O7 |
| Molecular Weight | 390.40 g/mol |
| Exact Mass | 390.16785316 g/mol |
| Topological Polar Surface Area (TPSA) | 107.00 Ų |
| XlogP | 1.20 |
| There are no found synonyms. |
![2D Structure of (2'-Formyl-6'-hydroxy-1'-methyl-10-methylidene-2,11-dioxospiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,3'-cyclohexane]-1'-yl) acetate](https://plantaedb.com/storage/docs/compounds/2023/11/14d70200-8622-11ee-8b6f-97672fffbf56.jpg "2D Structure of (2'-Formyl-6'-hydroxy-1'-methyl-10-methylidene-2,11-dioxospiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,3'-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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.52% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.17% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.56% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.06% | 91.11% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 88.77% | 96.77% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.20% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.19% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.17% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.98% | 100.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.50% | 96.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.48% | 91.19% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.05% | 97.14% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.41% | 94.75% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.07% | 92.62% |
| CHEMBL5028 | O14672 | ADAM10 | 82.04% | 97.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.04% | 95.89% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.62% | 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.
| Isodon trichocarpus |
| PubChem | 162929741 |
| LOTUS | LTS0079834 |
| wikiData | Q104936751 |