methyl (1R,3R,4R,14S,20S)-20-hydroxy-18-(hydroxymethyl)-14-methyl-12-azahexacyclo[10.6.1.11,4.010,18.015,19.07,20]icosane-3-carboxylate
| Internal ID | 59b03cd9-fcd6-46df-9fb3-6cf81fd71975 |
| Taxonomy | Organoheterocyclic compounds > Azaspirodecane derivatives |
| IUPAC Name | methyl (1R,3R,4R,14S,20S)-20-hydroxy-18-(hydroxymethyl)-14-methyl-12-azahexacyclo[10.6.1.11,4.010,18.015,19.07,20]icosane-3-carboxylate |
| SMILES (Canonical) | CC1CN2CC3CCC4CCC5C4(C6(C2C1CCC36CO)CC5C(=O)OC)O |
| SMILES (Isomeric) | C[C@@H]1CN2CC3CCC4CC[C@H]5[C@@]4([C@]6(C2C1CCC36CO)C[C@H]5C(=O)OC)O |
| InChI | InChI=1S/C23H35NO4/c1-13-10-24-11-15-4-3-14-5-6-18-17(20(26)28-2)9-22(23(14,18)27)19(24)16(13)7-8-21(15,22)12-25/h13-19,25,27H,3-12H2,1-2H3/t13-,14?,15?,16?,17-,18-,19?,21?,22+,23+/m1/s1 |
| InChI Key | WOGFLAZQXDWGSH-KOISDIBVSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C23H35NO4 |
| Molecular Weight | 389.50 g/mol |
| Exact Mass | 389.25660860 g/mol |
| Topological Polar Surface Area (TPSA) | 70.00 Ų |
| XlogP | 1.90 |
| There are no found synonyms. |
![2D Structure of methyl (1R,3R,4R,14S,20S)-20-hydroxy-18-(hydroxymethyl)-14-methyl-12-azahexacyclo[10.6.1.11,4.010,18.015,19.07,20]icosane-3-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/6492a410-8553-11ee-bfe6-1794eeab6b77.jpg "2D Structure of methyl (1R,3R,4R,14S,20S)-20-hydroxy-18-(hydroxymethyl)-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 | 99.00% | 96.09% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 89.47% | 95.50% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.15% | 94.45% |
| CHEMBL4822 | P56817 | Beta-secretase 1 | 88.13% | 97.35% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.69% | 98.95% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 87.03% | 94.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.96% | 85.14% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.60% | 95.89% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.43% | 91.19% |
| CHEMBL4072 | P07858 | Cathepsin B | 84.29% | 93.67% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.35% | 97.09% |
| CHEMBL204 | P00734 | Thrombin | 83.30% | 96.01% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 82.71% | 91.03% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 81.66% | 95.58% |
| CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 81.02% | 95.36% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 80.59% | 94.78% |
| CHEMBL233 | P35372 | Mu opioid receptor | 80.15% | 97.93% |
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 | 101403980 |
| LOTUS | LTS0122736 |
| wikiData | Q104399773 |