[(1R,2R,5S,6S,7S,10S,11R,12S,14S)-6,10-dimethyl-5'-oxo-5-[(1S)-1-[(1S,3R,5R)-1,5,6,6-tetramethyl-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]spiro[13-oxatetracyclo[7.5.0.02,6.012,14]tetradec-8-ene-11,2'-oxolane]-7-yl] acetate
| Internal ID | c75754fe-9c65-4338-a3a3-733cd446a364 |
| Taxonomy | Organoheterocyclic compounds > Dioxepanes > 1,3-dioxepanes |
| IUPAC Name | [(1R,2R,5S,6S,7S,10S,11R,12S,14S)-6,10-dimethyl-5'-oxo-5-[(1S)-1-[(1S,3R,5R)-1,5,6,6-tetramethyl-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]spiro[13-oxatetracyclo[7.5.0.02,6.012,14]tetradec-8-ene-11,2'-oxolane]-7-yl] acetate |
| SMILES (Canonical) | CC1C2=CC(C3(C(C2C4C(C15CCC(=O)O5)O4)CCC3C(C)C6CC7(C(OC(O6)(O7)C)(C)C)C)C)OC(=O)C |
| SMILES (Isomeric) | C[C@H]1C2=C[C@@H]([C@@]3([C@@H]([C@H]2[C@H]4[C@@H]([C@@]15CCC(=O)O5)O4)CC[C@H]3[C@H](C)[C@H]6C[C@@]7(C(O[C@](O6)(O7)C)(C)C)C)C)OC(=O)C |
| InChI | InChI=1S/C31H44O8/c1-15(21-14-28(6)27(4,5)38-30(8,36-21)39-28)19-9-10-20-24-18(13-22(29(19,20)7)34-17(3)32)16(2)31(26-25(24)35-26)12-11-23(33)37-31/h13,15-16,19-22,24-26H,9-12,14H2,1-8H3/t15-,16-,19-,20+,21+,22-,24-,25-,26-,28+,29-,30-,31+/m0/s1 |
| InChI Key | JFZWPMXWDBVHDW-UAELNIRMSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C31H44O8 |
| Molecular Weight | 544.70 g/mol |
| Exact Mass | 544.30361836 g/mol |
| Topological Polar Surface Area (TPSA) | 92.80 Ų |
| XlogP | 3.80 |
| There are no found synonyms. |
![2D Structure of [(1R,2R,5S,6S,7S,10S,11R,12S,14S)-6,10-dimethyl-5'-oxo-5-[(1S)-1-[(1S,3R,5R)-1,5,6,6-tetramethyl-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]spiro[13-oxatetracyclo[7.5.0.02,6.012,14]tetradec-8-ene-11,2'-oxolane]-7-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/97a73e20-83d8-11ee-8cfd-67c2b384fc93.jpg "2D Structure of [(1R,2R,5S,6S,7S,10S,11R,12S,14S)-6,10-dimethyl-5'-oxo-5-[(1S)-1-[(1S,3R,5R)-1,5,6,6-tetramethyl-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]spiro[13-oxatetracyclo[7.5.0.02,6.012,14]tetradec-8-ene-11,2'-oxolane]-7-yl] acetate")
| 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 | 98.72% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.61% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.85% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.41% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.55% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.36% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.42% | 100.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 87.72% | 93.04% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.34% | 91.19% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.82% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.72% | 99.23% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.27% | 95.89% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.09% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.46% | 97.09% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 83.24% | 98.75% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 82.05% | 85.30% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.05% | 97.14% |
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 | 162969086 |
| LOTUS | LTS0192112 |
| wikiData | Q105127147 |