(1S,2R,3R,4S,5S,6S,8R,9S,10S,13S,16S,17R,18R)-11-ethyl-13-(hydroxymethyl)-6,8-dimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,9,16,18-tetrol
| Internal ID | 9d447afc-313f-490f-81da-e012a2363873 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Aconitane-type diterpenoid alkaloids |
| IUPAC Name | (1S,2R,3R,4S,5S,6S,8R,9S,10S,13S,16S,17R,18R)-11-ethyl-13-(hydroxymethyl)-6,8-dimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,9,16,18-tetrol |
| SMILES (Canonical) | CCN1CC2(CCC(C34C2C(C(C31)(C5(CC(C6CC4C5C6O)OC)OC)O)O)O)CO |
| SMILES (Isomeric) | CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@H]([C@@]([C@H]31)([C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6O)OC)OC)O)O)O)CO |
| InChI | InChI=1S/C23H37NO7/c1-4-24-9-20(10-25)6-5-14(26)22-12-7-11-13(30-2)8-21(31-3,15(12)16(11)27)23(29,19(22)24)18(28)17(20)22/h11-19,25-29H,4-10H2,1-3H3/t11-,12-,13+,14+,15-,16+,17-,18-,19+,20+,21-,22+,23-/m1/s1 |
| InChI Key | DJPVCLSVSGRWRS-MVQJQBBKSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C23H37NO7 |
| Molecular Weight | 439.50 g/mol |
| Exact Mass | 439.25700252 g/mol |
| Topological Polar Surface Area (TPSA) | 123.00 Ų |
| XlogP | -1.70 |
| There are no found synonyms. |
![2D Structure of (1S,2R,3R,4S,5S,6S,8R,9S,10S,13S,16S,17R,18R)-11-ethyl-13-(hydroxymethyl)-6,8-dimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,9,16,18-tetrol](https://plantaedb.com/storage/docs/compounds/2023/11/ce4ce190-8557-11ee-94e9-e1ba947fc8cc.jpg "2D Structure of (1S,2R,3R,4S,5S,6S,8R,9S,10S,13S,16S,17R,18R)-11-ethyl-13-(hydroxymethyl)-6,8-dimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,9,16,18-tetrol")
| 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 | 98.42% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.96% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.88% | 97.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 90.97% | 95.93% |
| CHEMBL1871 | P10275 | Androgen Receptor | 89.69% | 96.43% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.01% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.70% | 94.45% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 86.25% | 83.82% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.33% | 95.89% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 82.42% | 95.58% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.17% | 85.14% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.79% | 95.50% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 80.76% | 91.03% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 80.31% | 97.79% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.07% | 100.00% |
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.
| There are no matching plants. |
| PubChem | 101712278 |
| LOTUS | LTS0123344 |
| wikiData | Q104982632 |