(1S,2S,5R,6R,10R,11R,12S,14S)-5-[(1S)-1-[(1S,3R,5S)-1-ethyl-5,6,6-trimethyl-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]-6,10-dimethylspiro[13-oxatetracyclo[7.5.0.02,6.012,14]tetradec-8-ene-11,5'-oxolane]-2',7-dione
| Internal ID | bf851e20-3d00-4699-a4cc-1009905b9063 |
| Taxonomy | Organoheterocyclic compounds > Dioxepanes > 1,3-dioxepanes |
| IUPAC Name | (1S,2S,5R,6R,10R,11R,12S,14S)-5-[(1S)-1-[(1S,3R,5S)-1-ethyl-5,6,6-trimethyl-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]-6,10-dimethylspiro[13-oxatetracyclo[7.5.0.02,6.012,14]tetradec-8-ene-11,5'-oxolane]-2',7-dione |
| SMILES (Canonical) | CCC12OC(CC(O1)(C(O2)(C)C)C)C(C)C3CCC4C3(C(=O)C=C5C4C6C(O6)C7(C5C)CCC(=O)O7)C |
| SMILES (Isomeric) | CC[C@@]12O[C@H](C[C@](O1)(C(O2)(C)C)C)[C@@H](C)[C@H]3CC[C@@H]4[C@@]3(C(=O)C=C5[C@H]4[C@H]6[C@H](O6)[C@]7([C@@H]5C)CCC(=O)O7)C |
| InChI | InChI=1S/C30H42O7/c1-8-30-34-20(14-27(6,37-30)26(4,5)36-30)15(2)18-9-10-19-23-17(13-21(31)28(18,19)7)16(3)29(25-24(23)33-25)12-11-22(32)35-29/h13,15-16,18-20,23-25H,8-12,14H2,1-7H3/t15-,16+,18+,19-,20+,23+,24-,25-,27-,28+,29+,30-/m0/s1 |
| InChI Key | JMPQRNYOYDSUAB-IMOJEFJDSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H42O7 |
| Molecular Weight | 514.60 g/mol |
| Exact Mass | 514.29305367 g/mol |
| Topological Polar Surface Area (TPSA) | 83.60 Ų |
| XlogP | 3.80 |
| There are no found synonyms. |
![2D Structure of (1S,2S,5R,6R,10R,11R,12S,14S)-5-[(1S)-1-[(1S,3R,5S)-1-ethyl-5,6,6-trimethyl-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]-6,10-dimethylspiro[13-oxatetracyclo[7.5.0.02,6.012,14]tetradec-8-ene-11,5'-oxolane]-2',7-dione](https://plantaedb.com/storage/docs/compounds/2023/11/548ebd20-8433-11ee-b699-99a5b99ae442.jpg "2D Structure of (1S,2S,5R,6R,10R,11R,12S,14S)-5-[(1S)-1-[(1S,3R,5S)-1-ethyl-5,6,6-trimethyl-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]-6,10-dimethylspiro[13-oxatetracyclo[7.5.0.02,6.012,14]tetradec-8-ene-11,5'-oxolane]-2',7-dione")
| 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 | 96.00% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.23% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.92% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.86% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.92% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.31% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.84% | 100.00% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 89.30% | 93.40% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.73% | 86.33% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 86.63% | 93.04% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 86.54% | 85.30% |
| CHEMBL4072 | P07858 | Cathepsin B | 86.06% | 93.67% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 85.97% | 95.93% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.82% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.46% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.44% | 99.23% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.89% | 97.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.31% | 95.89% |
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.
| Petunia integrifolia |
| PubChem | 132472925 |
| LOTUS | LTS0135980 |
| wikiData | Q105131583 |