2,16-Dimethyl-15-(1-methyl-8-methylidene-7-oxo-2,6-dioxabicyclo[3.3.1]nonan-4-yl)-8-oxatetracyclo[9.7.0.03,9.012,16]octadeca-2,4-dien-7-one
| Internal ID | 6f392b92-fc14-45a9-93b4-8fe4aca2c0b8 |
| Taxonomy | Organoheterocyclic compounds > Lactones > Delta valerolactones |
| IUPAC Name | 2,16-dimethyl-15-(1-methyl-8-methylidene-7-oxo-2,6-dioxabicyclo[3.3.1]nonan-4-yl)-8-oxatetracyclo[9.7.0.03,9.012,16]octadeca-2,4-dien-7-one |
| SMILES (Canonical) | CC1=C2C=CCC(=O)OC2CC3C1CCC4(C3CCC4C5COC6(CC5OC(=O)C6=C)C)C |
| SMILES (Isomeric) | CC1=C2C=CCC(=O)OC2CC3C1CCC4(C3CCC4C5COC6(CC5OC(=O)C6=C)C)C |
| InChI | InChI=1S/C28H36O5/c1-15-17-10-11-27(3)21(19(17)12-23-18(15)6-5-7-25(29)32-23)8-9-22(27)20-14-31-28(4)13-24(20)33-26(30)16(28)2/h5-6,17,19-24H,2,7-14H2,1,3-4H3 |
| InChI Key | CNWDLTNXJPRUTP-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H36O5 |
| Molecular Weight | 452.60 g/mol |
| Exact Mass | 452.25627424 g/mol |
| Topological Polar Surface Area (TPSA) | 61.80 Ų |
| XlogP | 4.70 |
| There are no found synonyms. |
![2D Structure of 2,16-Dimethyl-15-(1-methyl-8-methylidene-7-oxo-2,6-dioxabicyclo[3.3.1]nonan-4-yl)-8-oxatetracyclo[9.7.0.03,9.012,16]octadeca-2,4-dien-7-one](https://plantaedb.com/storage/docs/compounds/2023/11/dc5c3620-8644-11ee-972e-9dc1839ae91c.jpg "2D Structure of 2,16-Dimethyl-15-(1-methyl-8-methylidene-7-oxo-2,6-dioxabicyclo[3.3.1]nonan-4-yl)-8-oxatetracyclo[9.7.0.03,9.012,16]octadeca-2,4-dien-7-one")
| 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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.08% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.70% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.74% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.74% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.07% | 99.23% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.57% | 94.00% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 84.29% | 82.38% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.11% | 97.25% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.99% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.64% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.78% | 95.89% |
| CHEMBL4225 | P49760 | Dual specificity protein kinase CLK2 | 80.36% | 80.96% |
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.
| Datura metel |
| PubChem | 73324094 |
| LOTUS | LTS0071978 |
| wikiData | Q104966390 |