(5R,11S,12R,16R)-12-(hydroxymethyl)-5,7-dimethyl-7-azahexacyclo[7.6.2.210,13.01,8.05,16.010,15]nonadecane-11,12-diol
| Internal ID | 11dac618-3db0-40d2-9c3d-bc9031fb81c3 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Villanovane, atisane, trachylobane or helvifulvane diterpenoids > Atisane diterpenoids |
| IUPAC Name | (5R,11S,12R,16R)-12-(hydroxymethyl)-5,7-dimethyl-7-azahexacyclo[7.6.2.210,13.01,8.05,16.010,15]nonadecane-11,12-diol |
| SMILES (Canonical) | CC12CCCC34C1CC(C3N(C2)C)C56C4CC(CC5)C(C6O)(CO)O |
| SMILES (Isomeric) | C[C@@]12CCCC34[C@@H]1CC(C3N(C2)C)C56C4CC(CC5)[C@]([C@H]6O)(CO)O |
| InChI | InChI=1S/C21H33NO3/c1-18-5-3-6-20-14(18)9-13(16(20)22(2)10-18)19-7-4-12(8-15(19)20)21(25,11-23)17(19)24/h12-17,23-25H,3-11H2,1-2H3/t12?,13?,14-,15?,16?,17+,18+,19?,20?,21+/m1/s1 |
| InChI Key | UZVALMFEKMFXEX-OHMFKYRCSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H33NO3 |
| Molecular Weight | 347.50 g/mol |
| Exact Mass | 347.24604391 g/mol |
| Topological Polar Surface Area (TPSA) | 63.90 Ų |
| XlogP | 2.00 |
| There are no found synonyms. |
![2D Structure of (5R,11S,12R,16R)-12-(hydroxymethyl)-5,7-dimethyl-7-azahexacyclo[7.6.2.210,13.01,8.05,16.010,15]nonadecane-11,12-diol](https://plantaedb.com/storage/docs/compounds/2023/11/c38b7eb0-8628-11ee-affa-29186bc9d028.jpg "2D Structure of (5R,11S,12R,16R)-12-(hydroxymethyl)-5,7-dimethyl-7-azahexacyclo[7.6.2.210,13.01,8.05,16.010,15]nonadecane-11,12-diol")
| 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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 99.42% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.21% | 96.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 92.68% | 95.93% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.07% | 97.09% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 89.91% | 92.86% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 89.61% | 95.50% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 89.48% | 82.69% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 89.41% | 91.03% |
| CHEMBL238 | Q01959 | Dopamine transporter | 88.29% | 95.88% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.28% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.43% | 95.89% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.36% | 90.17% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 86.23% | 96.61% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 84.30% | 100.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 84.22% | 93.04% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 83.77% | 95.38% |
| CHEMBL228 | P31645 | Serotonin transporter | 83.09% | 95.51% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 83.03% | 96.38% |
| CHEMBL4072 | P07858 | Cathepsin B | 82.96% | 93.67% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 82.78% | 100.00% |
| CHEMBL4660 | P28907 | Lymphocyte differentiation antigen CD38 | 82.63% | 95.27% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 82.40% | 98.10% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 82.14% | 97.64% |
| CHEMBL3023 | Q9NRA0 | Sphingosine kinase 2 | 81.99% | 95.61% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 81.52% | 97.50% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 81.35% | 95.58% |
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 brunonianum |
| Delphinium dictyocarpum |
| Delphinium iliense |
| PubChem | 5316664 |
| LOTUS | LTS0069614 |
| wikiData | Q105282494 |