methyl (1R,3R,4S,10S,14S,15R,18R,19S)-18-(acetyloxymethyl)-14-methyl-12-azahexacyclo[10.6.1.11,4.010,18.015,19.07,20]icos-7(20)-ene-3-carboxylate
| Internal ID | fe1d786c-9d3e-4377-963d-4f38d7532c77 |
| Taxonomy | Organoheterocyclic compounds > Azaspirodecane derivatives |
| IUPAC Name | methyl (1R,3R,4S,10S,14S,15R,18R,19S)-18-(acetyloxymethyl)-14-methyl-12-azahexacyclo[10.6.1.11,4.010,18.015,19.07,20]icos-7(20)-ene-3-carboxylate |
| SMILES (Canonical) | CC1CN2CC3CCC4=C5C(CC4)C(CC56C2C1CCC63COC(=O)C)C(=O)OC |
| SMILES (Isomeric) | C[C@@H]1CN2C[C@H]3CCC4=C5[C@@H](CC4)[C@@H](C[C@@]56[C@@H]2[C@@H]1CC[C@]63COC(=O)C)C(=O)OC |
| InChI | InChI=1S/C25H35NO4/c1-14-11-26-12-17-6-4-16-5-7-19-20(23(28)29-3)10-25(21(16)19)22(26)18(14)8-9-24(17,25)13-30-15(2)27/h14,17-20,22H,4-13H2,1-3H3/t14-,17-,18-,19+,20-,22+,24-,25+/m1/s1 |
| InChI Key | MKTDIBSWZNDBPU-JCVOAPHRSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C25H35NO4 |
| Molecular Weight | 413.50 g/mol |
| Exact Mass | 413.25660860 g/mol |
| Topological Polar Surface Area (TPSA) | 55.80 Ų |
| XlogP | 2.70 |
| There are no found synonyms. |
![2D Structure of methyl (1R,3R,4S,10S,14S,15R,18R,19S)-18-(acetyloxymethyl)-14-methyl-12-azahexacyclo[10.6.1.11,4.010,18.015,19.07,20]icos-7(20)-ene-3-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/caa66720-862b-11ee-b7ba-0d6595296f8a.jpg "2D Structure of methyl (1R,3R,4S,10S,14S,15R,18R,19S)-18-(acetyloxymethyl)-14-methyl-12-azahexacyclo[10.6.1.11,4.010,18.015,19.07,20]icos-7(20)-ene-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 | 96.61% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.14% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.59% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.50% | 97.25% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 90.66% | 95.50% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 89.27% | 94.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.16% | 94.45% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.13% | 91.19% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 86.16% | 94.00% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 85.30% | 94.78% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 85.22% | 95.71% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 81.97% | 98.10% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 81.81% | 92.86% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.71% | 97.14% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.67% | 100.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.97% | 95.89% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.64% | 100.00% |
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 macropodum |
| Daphniphyllum pentandrum |
| PubChem | 162932131 |
| LOTUS | LTS0121323 |
| wikiData | Q105166204 |