(1S,4S,5R,8R,9R,14S,17S,18R,21S,22R)-4,5,9,12,12,17,24,24-octamethyl-11,13,28-trioxaheptacyclo[19.5.2.01,22.04,21.05,18.08,17.09,14]octacos-19-ene
| Internal ID | 96321ced-3a4d-4aea-a205-31ca5e7db4a0 |
| Taxonomy | Organoheterocyclic compounds > Oxepanes |
| IUPAC Name | (1S,4S,5R,8R,9R,14S,17S,18R,21S,22R)-4,5,9,12,12,17,24,24-octamethyl-11,13,28-trioxaheptacyclo[19.5.2.01,22.04,21.05,18.08,17.09,14]octacos-19-ene |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C33H52O3/c1-26(2)15-17-32-18-16-31(8)30(7)13-9-22-28(5,12-11-25-29(22,6)20-34-27(3,4)36-25)23(30)10-14-33(31,35-21-32)24(32)19-26/h10,14,22-25H,9,11-13,15-21H2,1-8H3/t22-,23-,24-,25+,28+,29+,30-,31+,32-,33+/m1/s1 |
| InChI Key | LUKBYRDPGHEQLQ-IJZVGTJISA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C33H52O3 |
| Molecular Weight | 496.80 g/mol |
| Exact Mass | 496.39164552 g/mol |
| Topological Polar Surface Area (TPSA) | 27.70 Ų |
| XlogP | 7.70 |
| There are no found synonyms. |
![2D Structure of (1S,4S,5R,8R,9R,14S,17S,18R,21S,22R)-4,5,9,12,12,17,24,24-octamethyl-11,13,28-trioxaheptacyclo[19.5.2.01,22.04,21.05,18.08,17.09,14]octacos-19-ene](https://plantaedb.com/storage/docs/compounds/2023/11/807dbc90-82b4-11ee-9df0-cf711eb9356e.jpg "2D Structure of (1S,4S,5R,8R,9R,14S,17S,18R,21S,22R)-4,5,9,12,12,17,24,24-octamethyl-11,13,28-trioxaheptacyclo[19.5.2.01,22.04,21.05,18.08,17.09,14]octacos-19-ene")
| 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 | 96.39% | 91.11% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 96.31% | 85.30% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.03% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.68% | 100.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 89.67% | 95.93% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.27% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.08% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.48% | 97.09% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 87.98% | 95.38% |
| CHEMBL4225 | P49760 | Dual specificity protein kinase CLK2 | 86.67% | 80.96% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.79% | 97.14% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 85.16% | 82.69% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.60% | 95.50% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.12% | 90.17% |
| CHEMBL239 | Q07869 | Peroxisome proliferator-activated receptor alpha | 81.07% | 90.75% |
| CHEMBL240 | Q12809 | HERG | 80.07% | 89.76% |
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.
| Buddleja asiatica |
| PubChem | 163038653 |
| LOTUS | LTS0099128 |
| wikiData | Q105157503 |