[(1S,5R,8R,9S,11R,13R,14S,15S,16R,17R,18S,19R)-13,15-dihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-19-yl] acetate
| Internal ID | 98fcbf93-3a5a-4d26-b7a4-6650c57e74b3 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Villanovane, atisane, trachylobane or helvifulvane diterpenoids > Atisane diterpenoids > Hetisine-type diterpenoid alkaloids |
| IUPAC Name | [(1S,5R,8R,9S,11R,13R,14S,15S,16R,17R,18S,19R)-13,15-dihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-19-yl] acetate |
| SMILES (Canonical) | CC(=O)OC1C2CC3C4C56C1C3(C(C7C5C(CCC6)(CN74)C)O)C(C2=C)O |
| SMILES (Isomeric) | CC(=O)O[C@@H]1[C@@H]2C[C@@H]3[C@@H]4[C@]56[C@H]1[C@]3([C@@H]([C@H]7[C@@H]5[C@@](CCC6)(CN74)C)O)[C@@H](C2=C)O |
| InChI | InChI=1S/C22H29NO4/c1-9-11-7-12-17-21-6-4-5-20(3)8-23(17)13(15(20)21)19(26)22(12,18(9)25)16(21)14(11)27-10(2)24/h11-19,25-26H,1,4-8H2,2-3H3/t11-,12-,13-,14-,15-,16+,17-,18-,19-,20+,21+,22+/m1/s1 |
| InChI Key | RINGSRWVMFQHRI-UBUXLEJNSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H29NO4 |
| Molecular Weight | 371.50 g/mol |
| Exact Mass | 371.20965841 g/mol |
| Topological Polar Surface Area (TPSA) | 70.00 Ų |
| XlogP | 1.10 |
| There are no found synonyms. |
![2D Structure of [(1S,5R,8R,9S,11R,13R,14S,15S,16R,17R,18S,19R)-13,15-dihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-19-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/89dfe0a0-86d0-11ee-9545-75f9e41f0c0a.jpg "2D Structure of [(1S,5R,8R,9S,11R,13R,14S,15S,16R,17R,18S,19R)-13,15-dihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-19-yl] 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 | 97.75% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.14% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.41% | 94.45% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 90.61% | 82.69% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.71% | 91.11% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.26% | 91.19% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.41% | 90.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.79% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.67% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.60% | 95.89% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.37% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.81% | 100.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.29% | 92.50% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.98% | 93.04% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.87% | 99.23% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 80.12% | 85.00% |
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.
| Delphinium nuttallianum |
| PubChem | 162940343 |
| LOTUS | LTS0230278 |
| wikiData | Q105236997 |