(6'-Acetyloxy-2'-formyl-7-hydroxy-1'-methyl-10-methylidene-2,11-dioxospiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,3'-cyclohexane]-1'-yl)methyl acetate
| Internal ID | b8063b44-43db-41a7-a6c3-90699b38f1eb |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | (6'-acetyloxy-2'-formyl-7-hydroxy-1'-methyl-10-methylidene-2,11-dioxospiro[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)C34C2C(CC(C3)C(=C)C4=O)O)OC(=O)C)C |
| SMILES (Isomeric) | CC(=O)OCC1(C(CCC2(C1C=O)COC(=O)C34C2C(CC(C3)C(=C)C4=O)O)OC(=O)C)C |
| InChI | InChI=1S/C24H30O9/c1-12-15-7-16(28)19-23(11-32-21(30)24(19,8-15)20(12)29)6-5-18(33-14(3)27)22(4,17(23)9-25)10-31-13(2)26/h9,15-19,28H,1,5-8,10-11H2,2-4H3 |
| InChI Key | BAQMGVVHZMKNPB-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H30O9 |
| Molecular Weight | 462.50 g/mol |
| Exact Mass | 462.18898253 g/mol |
| Topological Polar Surface Area (TPSA) | 133.00 Ų |
| XlogP | 0.80 |
| There are no found synonyms. |
![2D Structure of (6'-Acetyloxy-2'-formyl-7-hydroxy-1'-methyl-10-methylidene-2,11-dioxospiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,3'-cyclohexane]-1'-yl)methyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/2e9ec470-857a-11ee-8c27-47459fb71718.jpg "2D Structure of (6'-Acetyloxy-2'-formyl-7-hydroxy-1'-methyl-10-methylidene-2,11-dioxospiro[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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.32% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.56% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.70% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.51% | 85.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.81% | 97.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 91.34% | 82.69% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.09% | 100.00% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 89.05% | 83.82% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.98% | 89.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.91% | 91.19% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.37% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.41% | 95.56% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.18% | 97.14% |
| CHEMBL5028 | O14672 | ADAM10 | 83.63% | 97.50% |
| CHEMBL1871 | P10275 | Androgen Receptor | 82.87% | 96.43% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.87% | 86.33% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.53% | 94.33% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 82.42% | 97.05% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.70% | 92.62% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.61% | 95.50% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.08% | 90.17% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 80.35% | 89.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.19% | 95.89% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 80.07% | 96.77% |
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 | 13892432 |
| LOTUS | LTS0089047 |
| wikiData | Q104922356 |