(1S,2R,3R,4S,5R,6S,8R,9S,10S,13S,16S,17R,18S)-8,9-dihydroxy-13-(hydroxymethyl)-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-11-carbaldehyde
| Internal ID | 1e4d1dfc-7ff1-41e1-8b25-9b9a6c1d72bf |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Aconitane-type diterpenoid alkaloids |
| IUPAC Name | (1S,2R,3R,4S,5R,6S,8R,9S,10S,13S,16S,17R,18S)-8,9-dihydroxy-13-(hydroxymethyl)-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-11-carbaldehyde |
| SMILES (Canonical) | COC1CCC2(CN(C3C14C2C(C3(C5(CC(C6CC4C5C6OC)OC)O)O)OC)C=O)CO |
| SMILES (Isomeric) | CO[C@H]1CC[C@]2(CN([C@H]3[C@]14[C@@H]2[C@@H]([C@@]3([C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6OC)OC)O)O)OC)C=O)CO |
| InChI | InChI=1S/C24H37NO8/c1-30-14-8-22(28)16-13(7-12(14)17(16)32-3)23-15(31-2)5-6-21(10-26)9-25(11-27)20(23)24(22,29)19(33-4)18(21)23/h11-20,26,28-29H,5-10H2,1-4H3/t12-,13-,14+,15+,16-,17+,18-,19+,20+,21+,22-,23+,24-/m1/s1 |
| InChI Key | ZKRUEJQBKDNYLU-FCXNFKKQSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H37NO8 |
| Molecular Weight | 467.60 g/mol |
| Exact Mass | 467.25191714 g/mol |
| Topological Polar Surface Area (TPSA) | 118.00 Ų |
| XlogP | -1.50 |
| There are no found synonyms. |
![2D Structure of (1S,2R,3R,4S,5R,6S,8R,9S,10S,13S,16S,17R,18S)-8,9-dihydroxy-13-(hydroxymethyl)-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-11-carbaldehyde](https://plantaedb.com/storage/docs/compounds/2023/11/d65966e0-8477-11ee-b4ff-cf81d5126d64.jpg "2D Structure of (1S,2R,3R,4S,5R,6S,8R,9S,10S,13S,16S,17R,18S)-8,9-dihydroxy-13-(hydroxymethyl)-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-11-carbaldehyde")
| 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 | 98.36% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.04% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.09% | 94.45% |
| CHEMBL204 | P00734 | Thrombin | 90.75% | 96.01% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 90.19% | 89.63% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.29% | 85.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.11% | 97.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.34% | 91.19% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.69% | 100.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 85.39% | 96.77% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 85.23% | 95.93% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 84.57% | 93.03% |
| CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 84.15% | 95.36% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 84.07% | 93.00% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 83.40% | 91.03% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 83.19% | 97.28% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 81.14% | 96.09% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 80.96% | 96.61% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.96% | 97.14% |
| CHEMBL3820 | P35557 | Hexokinase type IV | 80.11% | 91.96% |
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 potaninii |
| PubChem | 162990294 |
| LOTUS | LTS0107634 |
| wikiData | Q105378684 |