[(1R,4S,5S,9R,12R,13S,14R,15S,16S,17R)-16-hydroxy-9-methyl-19-methylidene-11-oxido-11-azoniahexacyclo[12.3.2.01,13.04,9.05,12.05,17]nonadec-10-en-15-yl] (E)-2-methylbut-2-enoate
| Internal ID | c6b04f66-d6c6-45cd-a280-09cb64b1d1db |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids |
| IUPAC Name | [(1R,4S,5S,9R,12R,13S,14R,15S,16S,17R)-16-hydroxy-9-methyl-19-methylidene-11-oxido-11-azoniahexacyclo[12.3.2.01,13.04,9.05,12.05,17]nonadec-10-en-15-yl] (E)-2-methylbut-2-enoate |
| SMILES (Canonical) | CC=C(C)C(=O)OC1C2C3C4C56CCCC(C5CCC3(C6C1O)CC2=C)(C=[N+]4[O-])C |
| SMILES (Isomeric) | C/C=C(\C)/C(=O)O[C@H]1[C@@H]2[C@@H]3[C@@H]4[C@@]56CCC[C@]([C@H]5CC[C@@]3([C@H]6[C@@H]1O)CC2=C)(C=[N+]4[O-])C |
| InChI | InChI=1S/C25H33NO4/c1-5-13(2)22(28)30-19-16-14(3)11-24-10-7-15-23(4)8-6-9-25(15,20(24)18(19)27)21(17(16)24)26(29)12-23/h5,12,15-21,27H,3,6-11H2,1-2,4H3/b13-5+/t15-,16+,17-,18-,19+,20-,21-,23+,24-,25+/m1/s1 |
| InChI Key | TUKWHQGOEXATAJ-FALSYHGMSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H33NO4 |
| Molecular Weight | 411.50 g/mol |
| Exact Mass | 411.24095853 g/mol |
| Topological Polar Surface Area (TPSA) | 75.30 Ų |
| XlogP | 2.10 |
| There are no found synonyms. |
![2D Structure of [(1R,4S,5S,9R,12R,13S,14R,15S,16S,17R)-16-hydroxy-9-methyl-19-methylidene-11-oxido-11-azoniahexacyclo[12.3.2.01,13.04,9.05,12.05,17]nonadec-10-en-15-yl] (E)-2-methylbut-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/70e8a2f0-8620-11ee-b206-8b657c4176b6.jpg "2D Structure of [(1R,4S,5S,9R,12R,13S,14R,15S,16S,17R)-16-hydroxy-9-methyl-19-methylidene-11-oxido-11-azoniahexacyclo[12.3.2.01,13.04,9.05,12.05,17]nonadec-10-en-15-yl] (E)-2-methylbut-2-enoate")
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.29% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.18% | 96.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 92.23% | 82.69% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 91.80% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.49% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.73% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.94% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.13% | 89.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 87.13% | 92.94% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.94% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.58% | 97.09% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.52% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.90% | 98.95% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 85.57% | 93.04% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.12% | 91.19% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 83.52% | 94.80% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 83.44% | 94.62% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.59% | 90.17% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 82.11% | 93.03% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.04% | 99.23% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.24% | 91.07% |
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.
| Anopterus macleayanus |
| PubChem | 163195402 |
| LOTUS | LTS0115704 |
| wikiData | Q105264840 |