(1R,4Z,7R,11R,12R,17S)-4-ethylidene-7,12-dihydroxy-7-methyl-6-methylidene-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadecane-3,8-dione
| Internal ID | 99e61ef8-8272-4598-888d-76b554d9faf4 |
| Taxonomy | Organoheterocyclic compounds > Pyrrolizidines |
| IUPAC Name | (1R,4Z,7R,11R,12R,17S)-4-ethylidene-7,12-dihydroxy-7-methyl-6-methylidene-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadecane-3,8-dione |
| SMILES (Canonical) | CC=C1CC(=C)C(C(=O)OCC2C(CN3C2C(CC3)OC1=O)O)(C)O |
| SMILES (Isomeric) | C/C=C\1/CC(=C)[C@@](C(=O)OC[C@@H]2[C@H](CN3[C@@H]2[C@@H](CC3)OC1=O)O)(C)O |
| InChI | InChI=1S/C18H25NO6/c1-4-11-7-10(2)18(3,23)17(22)24-9-12-13(20)8-19-6-5-14(15(12)19)25-16(11)21/h4,12-15,20,23H,2,5-9H2,1,3H3/b11-4-/t12-,13+,14-,15+,18-/m1/s1 |
| InChI Key | MCWACAVORNFEFS-RADYSRMHSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H25NO6 |
| Molecular Weight | 351.40 g/mol |
| Exact Mass | 351.16818752 g/mol |
| Topological Polar Surface Area (TPSA) | 96.30 Ų |
| XlogP | 0.60 |
| There are no found synonyms. |
![2D Structure of (1R,4Z,7R,11R,12R,17S)-4-ethylidene-7,12-dihydroxy-7-methyl-6-methylidene-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadecane-3,8-dione](https://plantaedb.com/storage/docs/compounds/2023/11/0f71d7f0-85f0-11ee-8536-e7d7c465b7d7.jpg "2D Structure of (1R,4Z,7R,11R,12R,17S)-4-ethylidene-7,12-dihydroxy-7-methyl-6-methylidene-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadecane-3,8-dione")
| 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 | 93.36% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.68% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.57% | 85.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.76% | 99.23% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.54% | 96.09% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 90.05% | 94.78% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.91% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.23% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.14% | 97.25% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 88.14% | 95.92% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.02% | 94.45% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 87.00% | 97.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.87% | 97.09% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 85.75% | 83.57% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 85.44% | 88.56% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 85.28% | 93.03% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 84.84% | 93.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.88% | 95.89% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 83.51% | 98.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.35% | 89.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.77% | 94.75% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.07% | 91.19% |
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.
| Senecio angulatus |
| PubChem | 163188183 |
| LOTUS | LTS0078510 |
| wikiData | Q105161468 |