(8-Formyl-11-hydroxy-7,7-dimethyl-14-methylidene-2,15-dioxo-3-oxatetracyclo[11.2.1.01,10.04,9]hexadecan-9-yl)methyl acetate
| Internal ID | 092b8703-cc25-4590-a62a-2096ca891bca |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | (8-formyl-11-hydroxy-7,7-dimethyl-14-methylidene-2,15-dioxo-3-oxatetracyclo[11.2.1.01,10.04,9]hexadecan-9-yl)methyl acetate |
| SMILES (Canonical) | CC(=O)OCC12C(CCC(C1C=O)(C)C)OC(=O)C34C2C(CC(C3)C(=C)C4=O)O |
| SMILES (Isomeric) | CC(=O)OCC12C(CCC(C1C=O)(C)C)OC(=O)C34C2C(CC(C3)C(=C)C4=O)O |
| InChI | InChI=1S/C22H28O7/c1-11-13-7-14(25)17-21(8-13,18(11)26)19(27)29-16-5-6-20(3,4)15(9-23)22(16,17)10-28-12(2)24/h9,13-17,25H,1,5-8,10H2,2-4H3 |
| InChI Key | QKDLQFSLLCQTOH-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H28O7 |
| Molecular Weight | 404.50 g/mol |
| Exact Mass | 404.18350323 g/mol |
| Topological Polar Surface Area (TPSA) | 107.00 Ų |
| XlogP | 1.50 |
| There are no found synonyms. |
![2D Structure of (8-Formyl-11-hydroxy-7,7-dimethyl-14-methylidene-2,15-dioxo-3-oxatetracyclo[11.2.1.01,10.04,9]hexadecan-9-yl)methyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/86898970-86a2-11ee-9605-b7fde355ec21.jpg "2D Structure of (8-Formyl-11-hydroxy-7,7-dimethyl-14-methylidene-2,15-dioxo-3-oxatetracyclo[11.2.1.01,10.04,9]hexadecan-9-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 | 97.98% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.33% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.90% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.86% | 97.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.55% | 85.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.57% | 97.25% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.74% | 89.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 86.67% | 95.50% |
| CHEMBL5957 | P21589 | 5'-nucleotidase | 85.73% | 97.78% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.10% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.53% | 95.89% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.47% | 94.33% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.71% | 82.69% |
| CHEMBL1871 | P10275 | Androgen Receptor | 83.57% | 96.43% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.77% | 91.07% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 82.42% | 97.05% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.36% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.98% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.45% | 99.23% |
| CHEMBL5028 | O14672 | ADAM10 | 81.38% | 97.50% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.77% | 93.04% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.22% | 97.14% |
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 angustifolius |
| Isodon japonicus |
| Isodon rubescens |
| Isodon wikstroemioides |
| PubChem | 5088566 |
| LOTUS | LTS0251179 |
| wikiData | Q104400497 |