8,8,13,17-Tetramethyl-16-[1-(5-methyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-7-oxatetracyclo[10.7.0.03,9.013,17]nonadeca-1(12),2,4-trien-6-one
| Internal ID | 738572f8-b4ed-41c4-9514-52d5396afb09 |
| Taxonomy | Organoheterocyclic compounds > Pyrans > Pyranones and derivatives > Dihydropyranones |
| IUPAC Name | 8,8,13,17-tetramethyl-16-[1-(5-methyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-7-oxatetracyclo[10.7.0.03,9.013,17]nonadeca-1(12),2,4-trien-6-one |
| SMILES (Canonical) | CC1=CCC(OC1=O)C(C)C2CCC3(C2(CCC4=C3CCC5C(=C4)C=CC(=O)OC5(C)C)C)C |
| SMILES (Isomeric) | CC1=CCC(OC1=O)C(C)C2CCC3(C2(CCC4=C3CCC5C(=C4)C=CC(=O)OC5(C)C)C)C |
| InChI | InChI=1S/C30H40O4/c1-18-7-11-25(33-27(18)32)19(2)22-14-16-30(6)24-10-9-23-20(8-12-26(31)34-28(23,3)4)17-21(24)13-15-29(22,30)5/h7-8,12,17,19,22-23,25H,9-11,13-16H2,1-6H3 |
| InChI Key | VJNOAOVMGNCSPJ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H40O4 |
| Molecular Weight | 464.60 g/mol |
| Exact Mass | 464.29265975 g/mol |
| Topological Polar Surface Area (TPSA) | 52.60 Ų |
| XlogP | 6.30 |
| NSC375511 |
| 87164-31-6 |
| NSC-375511 |
![2D Structure of 8,8,13,17-Tetramethyl-16-[1-(5-methyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-7-oxatetracyclo[10.7.0.03,9.013,17]nonadeca-1(12),2,4-trien-6-one](https://plantaedb.com/storage/docs/compounds/2023/11/eeb37e20-8624-11ee-bfeb-d70bb17ba7bd.jpg "2D Structure of 8,8,13,17-Tetramethyl-16-[1-(5-methyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-7-oxatetracyclo[10.7.0.03,9.013,17]nonadeca-1(12),2,4-trien-6-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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.00% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.77% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.66% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.44% | 97.25% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 93.22% | 94.75% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 89.05% | 97.14% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 88.41% | 85.94% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 88.12% | 91.38% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.92% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.20% | 99.23% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.42% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.93% | 89.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 83.51% | 93.03% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 82.81% | 90.08% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.39% | 90.17% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.06% | 85.14% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 81.50% | 85.11% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.18% | 95.89% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.08% | 95.50% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.87% | 94.45% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.25% | 94.00% |
| CHEMBL4444 | P04070 | Vitamin K-dependent protein C | 80.18% | 93.89% |
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.
| Kadsura longepedunculata |
| Schisandra propinqua |
| PubChem | 435759 |
| LOTUS | LTS0146245 |
| wikiData | Q104199515 |