[(1R,3R,4S,6R,8R,9R,12S)-4,8-dihydroxy-12-[(3R)-3-hydroxy-3-methylpent-4-enyl]-5,5,9-trimethyl-10-oxatricyclo[7.2.1.01,6]dodecan-3-yl] (Z)-2-methylbut-2-enoate
| Internal ID | 14f45faf-6d12-4ae1-9a57-5ea8806921e9 |
| Taxonomy | Organoheterocyclic compounds > Oxepanes |
| IUPAC Name | [(1R,3R,4S,6R,8R,9R,12S)-4,8-dihydroxy-12-[(3R)-3-hydroxy-3-methylpent-4-enyl]-5,5,9-trimethyl-10-oxatricyclo[7.2.1.01,6]dodecan-3-yl] (Z)-2-methylbut-2-enoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H40O6/c1-8-15(3)21(28)31-16-13-25-14-30-24(7,17(25)10-11-23(6,29)9-2)19(26)12-18(25)22(4,5)20(16)27/h8-9,16-20,26-27,29H,2,10-14H2,1,3-7H3/b15-8-/t16-,17-,18+,19-,20-,23+,24-,25+/m1/s1 |
| InChI Key | ZMNKLCLHIVLKBM-SXTIOAOKSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C25H40O6 |
| Molecular Weight | 436.60 g/mol |
| Exact Mass | 436.28248899 g/mol |
| Topological Polar Surface Area (TPSA) | 96.20 Ų |
| XlogP | 3.00 |
| There are no found synonyms. |
![2D Structure of [(1R,3R,4S,6R,8R,9R,12S)-4,8-dihydroxy-12-[(3R)-3-hydroxy-3-methylpent-4-enyl]-5,5,9-trimethyl-10-oxatricyclo[7.2.1.01,6]dodecan-3-yl] (Z)-2-methylbut-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/c1b1c210-8639-11ee-a7d9-f3a73cb69e0e.jpg "2D Structure of [(1R,3R,4S,6R,8R,9R,12S)-4,8-dihydroxy-12-[(3R)-3-hydroxy-3-methylpent-4-enyl]-5,5,9-trimethyl-10-oxatricyclo[7.2.1.01,6]dodecan-3-yl] (Z)-2-methylbut-2-enoate")
| 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 | 95.99% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.96% | 96.09% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 94.38% | 96.95% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 92.34% | 89.34% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.78% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.51% | 97.25% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 91.22% | 90.93% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 89.35% | 91.07% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.66% | 90.17% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 86.94% | 97.21% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.32% | 91.19% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.43% | 86.33% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 84.27% | 97.79% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.25% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.98% | 100.00% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 83.34% | 91.24% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.97% | 94.73% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.05% | 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.
| Waitzia acuminata |
| PubChem | 162988974 |
| LOTUS | LTS0136542 |
| wikiData | Q105379535 |