Spiramine D
| Internal ID | fda69cf3-d61b-4662-8856-4fcb14fc7b8e |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Villanovane, atisane, trachylobane or helvifulvane diterpenoids > Atisane diterpenoids |
| IUPAC Name | (1R,2S,3S,5S,7R,8R,12R,13R,21R)-12-methyl-4-methylidene-14,19-dioxa-17-azaheptacyclo[10.7.2.22,5.02,7.08,18.08,21.013,17]tricosan-3-ol |
| SMILES (Canonical) | CC12CCCC34C1CC(C56C3CC(CC5)C(=C)C6O)OC4N7C2OCC7 |
| SMILES (Isomeric) | C[C@@]12CCC[C@]34[C@@H]1C[C@H]([C@]56[C@H]3C[C@H](CC5)C(=C)[C@@H]6O)OC4N7[C@@H]2OCC7 |
| InChI | InChI=1S/C22H31NO3/c1-12-13-4-7-22(17(12)24)15(10-13)21-6-3-5-20(2)14(21)11-16(22)26-19(21)23-8-9-25-18(20)23/h13-19,24H,1,3-11H2,2H3/t13-,14+,15-,16+,17-,18+,19?,20+,21-,22+/m0/s1 |
| InChI Key | QSMGOIQENWNEMA-YYIAVMPWSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C22H31NO3 |
| Molecular Weight | 357.50 g/mol |
| Exact Mass | 357.23039385 g/mol |
| Topological Polar Surface Area (TPSA) | 41.90 Ų |
| XlogP | 2.90 |
| (1R,2S,3S,5S,7R,8R,12R,13R,21R)-12-Methyl-4-methylidene-14,19-dioxa-17-azaheptacyclo[10.7.2.22,5.02,7.08,18.08,21.013,17]tricosan-3-ol |
| 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 | 94.74% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.65% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.09% | 96.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 90.91% | 95.93% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 89.22% | 98.46% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 88.63% | 90.24% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 88.59% | 92.94% |
| CHEMBL3012 | Q13946 | Phosphodiesterase 7A | 88.02% | 99.29% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.98% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.17% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.00% | 100.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 86.72% | 95.50% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.10% | 97.09% |
| CHEMBL5028 | O14672 | ADAM10 | 85.70% | 97.50% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 85.25% | 93.04% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 84.06% | 98.10% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.94% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.66% | 95.89% |
| CHEMBL238 | Q01959 | Dopamine transporter | 83.62% | 95.88% |
| CHEMBL1907601 | P11802 | Cyclin-dependent kinase 4/cyclin D1 | 82.98% | 98.99% |
| CHEMBL4073 | P09237 | Matrix metalloproteinase 7 | 82.91% | 97.56% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 81.75% | 95.38% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.45% | 82.69% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.15% | 97.14% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 80.65% | 97.50% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 80.18% | 98.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.06% | 85.14% |
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.
| Spiraea japonica |
| PubChem | 20056313 |
| LOTUS | LTS0124503 |
| wikiData | Q105227129 |