[(1S,4S,6S,7R,10R,14E)-14-[(E)-4-hydroxy-4-methylpent-2-enylidene]-4-methyl-9-methylidene-11-oxo-5,12-dioxatricyclo[8.4.0.04,6]tetradecan-7-yl] acetate
| Internal ID | 08843a7e-4d37-4c2e-871a-e15907a334e2 |
| Taxonomy | Organoheterocyclic compounds > Lactones > Delta valerolactones |
| IUPAC Name | [(1S,4S,6S,7R,10R,14E)-14-[(E)-4-hydroxy-4-methylpent-2-enylidene]-4-methyl-9-methylidene-11-oxo-5,12-dioxatricyclo[8.4.0.04,6]tetradecan-7-yl] acetate |
| SMILES (Canonical) | CC(=O)OC1CC(=C)C2C(CCC3(C1O3)C)C(=CC=CC(C)(C)O)COC2=O |
| SMILES (Isomeric) | CC(=O)O[C@@H]1CC(=C)[C@H]2[C@H](CC[C@]3([C@H]1O3)C)/C(=C\C=C\C(C)(C)O)/COC2=O |
| InChI | InChI=1S/C22H30O6/c1-13-11-17(27-14(2)23)19-22(5,28-19)10-8-16-15(7-6-9-21(3,4)25)12-26-20(24)18(13)16/h6-7,9,16-19,25H,1,8,10-12H2,2-5H3/b9-6+,15-7-/t16-,17-,18+,19+,22+/m1/s1 |
| InChI Key | KHBRZWLHWDFQCY-HPKOAIBISA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C22H30O6 |
| Molecular Weight | 390.50 g/mol |
| Exact Mass | 390.20423867 g/mol |
| Topological Polar Surface Area (TPSA) | 85.40 Ų |
| XlogP | 1.50 |
| There are no found synonyms. |
![2D Structure of [(1S,4S,6S,7R,10R,14E)-14-[(E)-4-hydroxy-4-methylpent-2-enylidene]-4-methyl-9-methylidene-11-oxo-5,12-dioxatricyclo[8.4.0.04,6]tetradecan-7-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/0a0015e0-8559-11ee-8d38-ddd79920a821.jpg "2D Structure of [(1S,4S,6S,7R,10R,14E)-14-[(E)-4-hydroxy-4-methylpent-2-enylidene]-4-methyl-9-methylidene-11-oxo-5,12-dioxatricyclo[8.4.0.04,6]tetradecan-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 | 97.80% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.17% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.96% | 97.25% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 93.29% | 97.28% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 89.61% | 90.93% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.57% | 91.19% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.16% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.02% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.97% | 89.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.99% | 96.09% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 85.71% | 93.04% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.93% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.82% | 100.00% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 84.76% | 97.05% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.47% | 95.89% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 83.55% | 95.38% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.78% | 97.14% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.04% | 92.62% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 80.18% | 89.50% |
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.
| There are no matching plants. |
| PubChem | 53495710 |
| LOTUS | LTS0093514 |
| wikiData | Q105141082 |