3,3,6a-Trimethyl-6'-(2-methylpropanoyl)-5'-prop-1-en-2-ylspiro[3a,4-dihydrocyclopenta[c]furan-5,3'-oxane]-1,2',6-trione
| Internal ID | 6e6eb75c-421b-4ebf-a2fa-aa64800ccaad |
| Taxonomy | Organoheterocyclic compounds > Lactones > Delta valerolactones |
| IUPAC Name | 3,3,6a-trimethyl-6'-(2-methylpropanoyl)-5'-prop-1-en-2-ylspiro[3a,4-dihydrocyclopenta[c]furan-5,3'-oxane]-1,2',6-trione |
| SMILES (Canonical) | CC(C)C(=O)C1C(CC2(CC3C(OC(=O)C3(C2=O)C)(C)C)C(=O)O1)C(=C)C |
| SMILES (Isomeric) | CC(C)C(=O)C1C(CC2(CC3C(OC(=O)C3(C2=O)C)(C)C)C(=O)O1)C(=C)C |
| InChI | InChI=1S/C21H28O6/c1-10(2)12-8-21(18(25)26-15(12)14(22)11(3)4)9-13-19(5,6)27-17(24)20(13,7)16(21)23/h11-13,15H,1,8-9H2,2-7H3 |
| InChI Key | NYSFQARLDYWGHP-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H28O6 |
| Molecular Weight | 376.40 g/mol |
| Exact Mass | 376.18858861 g/mol |
| Topological Polar Surface Area (TPSA) | 86.70 Ų |
| XlogP | 3.60 |
| There are no found synonyms. |
![2D Structure of 3,3,6a-Trimethyl-6'-(2-methylpropanoyl)-5'-prop-1-en-2-ylspiro[3a,4-dihydrocyclopenta[c]furan-5,3'-oxane]-1,2',6-trione](https://plantaedb.com/storage/docs/compounds/2023/11/ca5d5b30-862e-11ee-aa80-97ae4a77d7ee.jpg "2D Structure of 3,3,6a-Trimethyl-6'-(2-methylpropanoyl)-5'-prop-1-en-2-ylspiro[3a,4-dihydrocyclopenta[c]furan-5,3'-oxane]-1,2',6-trione")
| 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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.57% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.69% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.65% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.57% | 94.45% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 89.90% | 91.49% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 88.03% | 96.61% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.46% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.95% | 98.95% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.50% | 94.75% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.86% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.74% | 97.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.79% | 91.19% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.16% | 97.14% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 82.02% | 96.47% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.79% | 89.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 81.60% | 96.77% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.61% | 90.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.00% | 94.73% |
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.
| Hypericum reflexum |
| PubChem | 162946397 |
| LOTUS | LTS0011758 |
| wikiData | Q105187651 |