4-[2-[3-[2-(1-hydroxy-4,6,6-trimethylspiro[2,5-dioxabicyclo[2.2.2]octane-3,6'-oxane]-3'-yl)ethyl]-2,2-dimethyl-6-methylidenecyclohexyl]ethenyl]-2H-furan-5-one
| Internal ID | 0e774a3c-a390-4d89-8412-13d21d6b2a2f |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Ethers > Acetals > Ketals |
| IUPAC Name | 4-[2-[3-[2-(1-hydroxy-4,6,6-trimethylspiro[2,5-dioxabicyclo[2.2.2]octane-3,6'-oxane]-3'-yl)ethyl]-2,2-dimethyl-6-methylidenecyclohexyl]ethenyl]-2H-furan-5-one |
| SMILES (Canonical) | CC1(C(CCC(=C)C1C=CC2=CCOC2=O)CCC3CCC4(C5(CCC(O4)(C(O5)(C)C)O)C)OC3)C |
| SMILES (Isomeric) | CC1(C(CCC(=C)C1C=CC2=CCOC2=O)CCC3CCC4(C5(CCC(O4)(C(O5)(C)C)O)C)OC3)C |
| InChI | InChI=1S/C30H44O6/c1-20-7-10-23(26(2,3)24(20)12-9-22-14-18-33-25(22)31)11-8-21-13-15-30(34-19-21)28(6)16-17-29(32,36-30)27(4,5)35-28/h9,12,14,21,23-24,32H,1,7-8,10-11,13,15-19H2,2-6H3 |
| InChI Key | NNRRIHOQCYFQRJ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H44O6 |
| Molecular Weight | 500.70 g/mol |
| Exact Mass | 500.31378912 g/mol |
| Topological Polar Surface Area (TPSA) | 74.20 Ų |
| XlogP | 5.00 |
| There are no found synonyms. |
![2D Structure of 4-[2-[3-[2-(1-hydroxy-4,6,6-trimethylspiro[2,5-dioxabicyclo[2.2.2]octane-3,6'-oxane]-3'-yl)ethyl]-2,2-dimethyl-6-methylidenecyclohexyl]ethenyl]-2H-furan-5-one](https://plantaedb.com/storage/docs/compounds/2023/11/eec0d540-8768-11ee-bfe9-47b5561d3d88.jpg "2D Structure of 4-[2-[3-[2-(1-hydroxy-4,6,6-trimethylspiro[2,5-dioxabicyclo[2.2.2]octane-3,6'-oxane]-3'-yl)ethyl]-2,2-dimethyl-6-methylidenecyclohexyl]ethenyl]-2H-furan-5-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 | 99.03% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.97% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.09% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.06% | 97.25% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 89.28% | 92.51% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.50% | 86.33% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 87.88% | 83.57% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.56% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 87.48% | 83.82% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.02% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.30% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.40% | 97.09% |
| CHEMBL5028 | O14672 | ADAM10 | 81.00% | 97.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.45% | 89.00% |
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.
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| There are no matching plants. |
| PubChem | 73090495 |
| LOTUS | LTS0023667 |
| wikiData | Q105182282 |