methyl (1S,3R,4R,10S,14S,15R,18S,19R)-19-hydroxy-14,18-dimethyl-12-azahexacyclo[10.6.1.11,4.010,18.015,19.07,20]icosa-7(20),16-diene-3-carboxylate
| Internal ID | 872e1419-f178-4438-b4e9-e6b4a7dad7cc |
| Taxonomy | Organoheterocyclic compounds > Azaspirodecane derivatives |
| IUPAC Name | methyl (1S,3R,4R,10S,14S,15R,18S,19R)-19-hydroxy-14,18-dimethyl-12-azahexacyclo[10.6.1.11,4.010,18.015,19.07,20]icosa-7(20),16-diene-3-carboxylate |
| SMILES (Canonical) | CC1CN2CC3CCC4=C5C(CC4)C(CC56C3(C=CC1C62O)C)C(=O)OC |
| SMILES (Isomeric) | C[C@@H]1CN2C[C@H]3CCC4=C5[C@H](CC4)[C@@H](C[C@]56[C@]3(C=C[C@H]1[C@@]62O)C)C(=O)OC |
| InChI | InChI=1S/C23H31NO3/c1-13-11-24-12-15-6-4-14-5-7-16-17(20(25)27-3)10-22(19(14)16)21(15,2)9-8-18(13)23(22,24)26/h8-9,13,15-18,26H,4-7,10-12H2,1-3H3/t13-,15-,16-,17-,18-,21+,22-,23-/m1/s1 |
| InChI Key | LRXSXOUROHJARD-ANPMZTDTSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C23H31NO3 |
| Molecular Weight | 369.50 g/mol |
| Exact Mass | 369.23039385 g/mol |
| Topological Polar Surface Area (TPSA) | 49.80 Ų |
| XlogP | 2.50 |
| There are no found synonyms. |
![2D Structure of methyl (1S,3R,4R,10S,14S,15R,18S,19R)-19-hydroxy-14,18-dimethyl-12-azahexacyclo[10.6.1.11,4.010,18.015,19.07,20]icosa-7(20),16-diene-3-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/7b026380-871d-11ee-88c7-ed409396f9c3.jpg "2D Structure of methyl (1S,3R,4R,10S,14S,15R,18S,19R)-19-hydroxy-14,18-dimethyl-12-azahexacyclo[10.6.1.11,4.010,18.015,19.07,20]icosa-7(20),16-diene-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 | 98.93% | 96.09% |
| CHEMBL332 | P03956 | Matrix metalloproteinase-1 | 93.13% | 94.50% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.38% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.09% | 97.25% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.30% | 91.19% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.12% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.93% | 100.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.80% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.34% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.93% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.58% | 95.56% |
| CHEMBL1871 | P10275 | Androgen Receptor | 82.47% | 96.43% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.78% | 86.33% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.58% | 94.33% |
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 calycinum |
| PubChem | 163011797 |
| LOTUS | LTS0146571 |
| wikiData | Q105156378 |