methyl (1R,3R,4R,14S,20S)-18-(acetyloxymethyl)-17,20-dihydroxy-14-methyl-12-azahexacyclo[10.6.1.11,4.010,18.015,19.07,20]icosane-3-carboxylate
| Internal ID | bfe1b704-f213-4dab-9c64-29a4d20cc5a2 |
| Taxonomy | Organoheterocyclic compounds > Azaspirodecane derivatives |
| IUPAC Name | methyl (1R,3R,4R,14S,20S)-18-(acetyloxymethyl)-17,20-dihydroxy-14-methyl-12-azahexacyclo[10.6.1.11,4.010,18.015,19.07,20]icosane-3-carboxylate |
| SMILES (Canonical) | CC1CN2CC3CCC4CCC5C4(C6(C2C1CC(C36COC(=O)C)O)CC5C(=O)OC)O |
| SMILES (Isomeric) | C[C@@H]1CN2CC3CCC4CC[C@H]5[C@@]4([C@]6(C2C1CC(C36COC(=O)C)O)C[C@H]5C(=O)OC)O |
| InChI | InChI=1S/C25H37NO6/c1-13-10-26-11-16-5-4-15-6-7-19-18(22(29)31-3)9-24(25(15,19)30)21(26)17(13)8-20(28)23(16,24)12-32-14(2)27/h13,15-21,28,30H,4-12H2,1-3H3/t13-,15?,16?,17?,18-,19-,20?,21?,23?,24+,25+/m1/s1 |
| InChI Key | FUYWTDCXDGJPBB-IJEAQLPJSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C25H37NO6 |
| Molecular Weight | 447.60 g/mol |
| Exact Mass | 447.26208790 g/mol |
| Topological Polar Surface Area (TPSA) | 96.30 Ų |
| XlogP | 1.50 |
| There are no found synonyms. |
![2D Structure of methyl (1R,3R,4R,14S,20S)-18-(acetyloxymethyl)-17,20-dihydroxy-14-methyl-12-azahexacyclo[10.6.1.11,4.010,18.015,19.07,20]icosane-3-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/add85f60-87c7-11ee-9d56-71e999fa9c0e.jpg "2D Structure of methyl (1R,3R,4R,14S,20S)-18-(acetyloxymethyl)-17,20-dihydroxy-14-methyl-12-azahexacyclo[10.6.1.11,4.010,18.015,19.07,20]icosane-3-carboxylate")
| 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.37% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.13% | 85.14% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.50% | 91.19% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 90.39% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.63% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.11% | 97.09% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 88.61% | 94.33% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 86.70% | 95.50% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 84.77% | 95.58% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.67% | 98.95% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 84.62% | 98.33% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 83.69% | 96.77% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.29% | 82.69% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.14% | 90.17% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 82.04% | 94.00% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 81.83% | 95.71% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.82% | 100.00% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 80.42% | 98.03% |
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.
| Daphniphyllum pentandrum |
| PubChem | 101403981 |
| LOTUS | LTS0069344 |
| wikiData | Q104399768 |