[(1R,2S,3S,5R,10S)-5-ethenyl-8-hydroxy-2,5,11,11-tetramethyl-9-methylidene-15-oxatetracyclo[8.4.1.01,10.02,7]pentadec-7-en-3-yl] acetate
| Internal ID | 53e492e6-3152-4f61-9f94-3b712215ea28 |
| Taxonomy | Organoheterocyclic compounds > Oxepanes |
| IUPAC Name | [(1R,2S,3S,5R,10S)-5-ethenyl-8-hydroxy-2,5,11,11-tetramethyl-9-methylidene-15-oxatetracyclo[8.4.1.01,10.02,7]pentadec-7-en-3-yl] acetate |
| SMILES (Canonical) | CC(=O)OC1CC(CC2=C(C(=C)C34C(CCCC3(C12C)O4)(C)C)O)(C)C=C |
| SMILES (Isomeric) | CC(=O)O[C@H]1C[C@](CC2=C(C(=C)[C@@]34[C@@]([C@]12C)(O3)CCCC4(C)C)O)(C)C=C |
| InChI | InChI=1S/C23H32O4/c1-8-20(6)12-16-18(25)14(2)23-19(4,5)10-9-11-22(23,27-23)21(16,7)17(13-20)26-15(3)24/h8,17,25H,1-2,9-13H2,3-7H3/t17-,20+,21-,22+,23+/m0/s1 |
| InChI Key | ZVOGIZLWXKVJFR-LQLJJDJVSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H32O4 |
| Molecular Weight | 372.50 g/mol |
| Exact Mass | 372.23005950 g/mol |
| Topological Polar Surface Area (TPSA) | 59.10 Ų |
| XlogP | 3.80 |
| There are no found synonyms. |
![2D Structure of [(1R,2S,3S,5R,10S)-5-ethenyl-8-hydroxy-2,5,11,11-tetramethyl-9-methylidene-15-oxatetracyclo[8.4.1.01,10.02,7]pentadec-7-en-3-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/8863e880-863b-11ee-92a6-8f10cbd0cad2.jpg "2D Structure of [(1R,2S,3S,5R,10S)-5-ethenyl-8-hydroxy-2,5,11,11-tetramethyl-9-methylidene-15-oxatetracyclo[8.4.1.01,10.02,7]pentadec-7-en-3-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 | 97.37% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.12% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.95% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.32% | 98.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.68% | 91.19% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 85.57% | 91.07% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.21% | 97.25% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.92% | 86.33% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.91% | 95.50% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.54% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.19% | 94.45% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 80.84% | 91.49% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.69% | 95.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.09% | 100.00% |
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.
To see more specific details click the taxa you are interested in.
| Vellozia candida |
| PubChem | 162820509 |
| LOTUS | LTS0196168 |
| wikiData | Q105384478 |