(6',11-Diacetyloxy-2'-formyl-1'-methyl-10-methylidene-2-oxospiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,3'-cyclohexane]-1'-yl)methyl acetate
| Internal ID | 7ecafb23-7161-4137-9474-4c59e40e7f7a |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | (6',11-diacetyloxy-2'-formyl-1'-methyl-10-methylidene-2-oxospiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,3'-cyclohexane]-1'-yl)methyl acetate |
| SMILES (Canonical) | CC(=O)OCC1(C(CCC2(C1C=O)COC(=O)C34C2CCC(C3)C(=C)C4OC(=O)C)OC(=O)C)C |
| SMILES (Isomeric) | CC(=O)OCC1(C(CCC2(C1C=O)COC(=O)C34C2CCC(C3)C(=C)C4OC(=O)C)OC(=O)C)C |
| InChI | InChI=1S/C26H34O9/c1-14-18-6-7-19-25(13-33-23(31)26(19,10-18)22(14)35-17(4)30)9-8-21(34-16(3)29)24(5,20(25)11-27)12-32-15(2)28/h11,18-22H,1,6-10,12-13H2,2-5H3 |
| InChI Key | MSMFJFBUEIHNHZ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H34O9 |
| Molecular Weight | 490.50 g/mol |
| Exact Mass | 490.22028266 g/mol |
| Topological Polar Surface Area (TPSA) | 122.00 Ų |
| XlogP | 1.70 |
| There are no found synonyms. |
![2D Structure of (6',11-Diacetyloxy-2'-formyl-1'-methyl-10-methylidene-2-oxospiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,3'-cyclohexane]-1'-yl)methyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/d8d436a0-8566-11ee-8beb-69e7b8e05f93.jpg "2D Structure of (6',11-Diacetyloxy-2'-formyl-1'-methyl-10-methylidene-2-oxospiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,3'-cyclohexane]-1'-yl)methyl 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 | 94.04% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.43% | 94.45% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 92.28% | 82.69% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.89% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.38% | 96.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 88.59% | 94.75% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.52% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.29% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.11% | 100.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 87.90% | 97.14% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 87.09% | 94.80% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.16% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.05% | 95.56% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 84.65% | 93.00% |
| CHEMBL5028 | O14672 | ADAM10 | 84.50% | 97.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.20% | 95.89% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 83.78% | 98.75% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 83.52% | 97.28% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.48% | 91.19% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 82.66% | 89.50% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.66% | 95.50% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 81.91% | 96.77% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.06% | 92.62% |
| CHEMBL1871 | P10275 | Androgen Receptor | 81.03% | 96.43% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 80.91% | 90.08% |
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 | 75577025 |
| LOTUS | LTS0233435 |
| wikiData | Q105171262 |