(1R,3S,6R,7S,8R,10S,11S,14R,15R,20S)-7-[(1S)-1-(dimethylamino)ethyl]-6,10,15-trimethyl-17-oxa-19-azahexacyclo[12.8.0.01,3.03,11.06,10.015,20]docosan-8-ol
| Internal ID | fc69c863-2715-4023-8a49-eaa9d9301a54 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Hydroxysteroids > 16-hydroxysteroids |
| IUPAC Name | (1R,3S,6R,7S,8R,10S,11S,14R,15R,20S)-7-[(1S)-1-(dimethylamino)ethyl]-6,10,15-trimethyl-17-oxa-19-azahexacyclo[12.8.0.01,3.03,11.06,10.015,20]docosan-8-ol |
| SMILES (Canonical) | CC(C1C(CC2(C1(CCC34C2CCC5C3(C4)CCC6C5(COCN6)C)C)C)O)N(C)C |
| SMILES (Isomeric) | C[C@@H]([C@H]1[C@@H](C[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@H]6[C@@]5(COCN6)C)C)C)O)N(C)C |
| InChI | InChI=1S/C27H46N2O2/c1-17(29(5)6)22-18(30)13-25(4)20-8-7-19-23(2)15-31-16-28-21(23)9-10-26(19)14-27(20,26)12-11-24(22,25)3/h17-22,28,30H,7-16H2,1-6H3/t17-,18+,19-,20-,21-,22-,23+,24+,25-,26+,27-/m0/s1 |
| InChI Key | PYUKAYSOPGHAEP-BAGAXAAKSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C27H46N2O2 |
| Molecular Weight | 430.70 g/mol |
| Exact Mass | 430.35592871 g/mol |
| Topological Polar Surface Area (TPSA) | 44.70 Ų |
| XlogP | 5.00 |
| There are no found synonyms. |
![2D Structure of (1R,3S,6R,7S,8R,10S,11S,14R,15R,20S)-7-[(1S)-1-(dimethylamino)ethyl]-6,10,15-trimethyl-17-oxa-19-azahexacyclo[12.8.0.01,3.03,11.06,10.015,20]docosan-8-ol](https://plantaedb.com/storage/docs/compounds/2023/11/6a7ef9c0-839c-11ee-a8d9-67bf8d5c4eff.jpg "2D Structure of (1R,3S,6R,7S,8R,10S,11S,14R,15R,20S)-7-[(1S)-1-(dimethylamino)ethyl]-6,10,15-trimethyl-17-oxa-19-azahexacyclo[12.8.0.01,3.03,11.06,10.015,20]docosan-8-ol")
| 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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.62% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.47% | 96.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 95.30% | 94.75% |
| CHEMBL204 | P00734 | Thrombin | 94.87% | 96.01% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 94.74% | 83.57% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.60% | 90.17% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 92.04% | 96.77% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 91.88% | 85.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.34% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.32% | 94.45% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 91.26% | 95.92% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.14% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.02% | 91.11% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 90.30% | 95.00% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 90.08% | 96.38% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 89.70% | 95.71% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 89.53% | 98.10% |
| CHEMBL236 | P41143 | Delta opioid receptor | 88.91% | 99.35% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 88.32% | 90.08% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.32% | 100.00% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 87.30% | 98.75% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 87.25% | 95.58% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 86.96% | 92.88% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 86.57% | 88.56% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 86.47% | 85.30% |
| CHEMBL268 | P43235 | Cathepsin K | 86.24% | 96.85% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 85.09% | 89.34% |
| CHEMBL3837 | P07711 | Cathepsin L | 84.52% | 96.61% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 84.32% | 95.69% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 83.95% | 95.93% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 83.94% | 96.21% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.53% | 91.19% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 82.99% | 97.47% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.93% | 93.00% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 82.54% | 85.31% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.90% | 89.00% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 80.68% | 94.78% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.67% | 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.
| Buxus microphylla |
| Buxus sempervirens |
| PubChem | 162879314 |
| LOTUS | LTS0117919 |
| wikiData | Q105216790 |