[(1S,14R,15Z)-15-ethylidene-3-methyl-17-oxido-3-aza-17-azoniapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraen-13-yl]methanol
| Internal ID | a1ae8074-efc8-4020-a282-818e288d1ad1 |
| Taxonomy | Alkaloids and derivatives > Macroline alkaloids |
| IUPAC Name | [(1S,14R,15Z)-15-ethylidene-3-methyl-17-oxido-3-aza-17-azoniapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraen-13-yl]methanol |
| SMILES (Canonical) | CC=C1C[N+]2(C3CC1C(C2CC4=C3N(C5=CC=CC=C45)C)CO)[O-] |
| SMILES (Isomeric) | C/C=C/1\C[N+]2([C@H]3C[C@@H]1C(C2CC4=C3N(C5=CC=CC=C45)C)CO)[O-] |
| InChI | InChI=1S/C20H24N2O2/c1-3-12-10-22(24)18-9-15-13-6-4-5-7-17(13)21(2)20(15)19(22)8-14(12)16(18)11-23/h3-7,14,16,18-19,23H,8-11H2,1-2H3/b12-3+/t14-,16?,18?,19-,22?/m0/s1 |
| InChI Key | CQMOEYFWKJCJNR-HDOJDTCFSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H24N2O2 |
| Molecular Weight | 324.40 g/mol |
| Exact Mass | 324.183778013 g/mol |
| Topological Polar Surface Area (TPSA) | 43.20 Ų |
| XlogP | 1.50 |
| There are no found synonyms. |
![2D Structure of [(1S,14R,15Z)-15-ethylidene-3-methyl-17-oxido-3-aza-17-azoniapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraen-13-yl]methanol](https://plantaedb.com/storage/docs/compounds/2023/11/2aed78b0-8720-11ee-b218-276c2011e661.jpg "2D Structure of [(1S,14R,15Z)-15-ethylidene-3-methyl-17-oxido-3-aza-17-azoniapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraen-13-yl]methanol")
| 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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.87% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.15% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.04% | 97.25% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 93.28% | 93.99% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 92.45% | 95.93% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 90.09% | 95.83% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.87% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.32% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 84.88% | 91.49% |
| CHEMBL3155 | P34969 | Serotonin 7 (5-HT7) receptor | 84.37% | 90.71% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 84.12% | 89.62% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.66% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.49% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.34% | 97.09% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 82.59% | 96.25% |
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.
| Tabernaemontana corymbosa |
| PubChem | 101617548 |
| LOTUS | LTS0132274 |
| wikiData | Q104968139 |