[(1S,12S,13R,16S,17S,18R)-3,16,20-trimethyl-15-oxa-3,20-diazapentacyclo[10.7.1.02,10.04,9.013,18]icosa-2(10),4,6,8-tetraen-17-yl]methyl acetate
| Internal ID | bdc56ff5-2dad-4608-8fc5-ea8436a1cbae |
| Taxonomy | Alkaloids and derivatives > Macroline alkaloids |
| IUPAC Name | [(1S,12S,13R,16S,17S,18R)-3,16,20-trimethyl-15-oxa-3,20-diazapentacyclo[10.7.1.02,10.04,9.013,18]icosa-2(10),4,6,8-tetraen-17-yl]methyl acetate |
| SMILES (Canonical) | CC1C(C2CC3C4=C(CC(C2CO1)N3C)C5=CC=CC=C5N4C)COC(=O)C |
| SMILES (Isomeric) | C[C@H]1[C@@H]([C@@H]2C[C@H]3C4=C(C[C@@H]([C@@H]2CO1)N3C)C5=CC=CC=C5N4C)COC(=O)C |
| InChI | InChI=1S/C23H30N2O3/c1-13-18(11-28-14(2)26)16-9-22-23-17(10-21(24(22)3)19(16)12-27-13)15-7-5-6-8-20(15)25(23)4/h5-8,13,16,18-19,21-22H,9-12H2,1-4H3/t13-,16-,18-,19+,21-,22-/m0/s1 |
| InChI Key | LVAQLMGCXDNFOM-MRPAEWKKSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H30N2O3 |
| Molecular Weight | 382.50 g/mol |
| Exact Mass | 382.22564282 g/mol |
| Topological Polar Surface Area (TPSA) | 43.70 Ų |
| XlogP | 2.90 |
| There are no found synonyms. |
![2D Structure of [(1S,12S,13R,16S,17S,18R)-3,16,20-trimethyl-15-oxa-3,20-diazapentacyclo[10.7.1.02,10.04,9.013,18]icosa-2(10),4,6,8-tetraen-17-yl]methyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/027d4e00-85e2-11ee-a22c-65667371b610.jpg "2D Structure of [(1S,12S,13R,16S,17S,18R)-3,16,20-trimethyl-15-oxa-3,20-diazapentacyclo[10.7.1.02,10.04,9.013,18]icosa-2(10),4,6,8-tetraen-17-yl]methyl acetate")
| 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 | 97.54% | 96.09% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 96.60% | 91.49% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.54% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.63% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 95.57% | 89.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.54% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.71% | 95.56% |
| CHEMBL1899 | P46098 | Serotonin 3a (5-HT3a) receptor | 87.37% | 100.00% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 86.84% | 98.59% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.45% | 86.33% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 86.16% | 95.93% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.14% | 85.14% |
| CHEMBL5028 | O14672 | ADAM10 | 85.01% | 97.50% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 83.67% | 97.21% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 82.88% | 93.65% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.78% | 97.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.69% | 99.17% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 82.47% | 96.67% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.19% | 99.23% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.42% | 91.19% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.29% | 98.75% |
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.
| Alstonia macrophylla |
| PubChem | 162977372 |
| LOTUS | LTS0127909 |
| wikiData | Q105157752 |