(1S,2R,4S,6S,9S,10S,11R,13S,14R,15S,16R,17R,18R,19S)-8-ethyl-13,15,19-trimethoxy-5-oxa-8-azaheptacyclo[8.7.2.114,17.01,9.04,6.06,18.011,16]icosane-2,10,11-triol
| Internal ID | 71cc44ee-ceb5-4e25-9abf-5a0da2d53ff5 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Lappaconitine-type diterpenoid alkaloids |
| IUPAC Name | (1S,2R,4S,6S,9S,10S,11R,13S,14R,15S,16R,17R,18R,19S)-8-ethyl-13,15,19-trimethoxy-5-oxa-8-azaheptacyclo[8.7.2.114,17.01,9.04,6.06,18.011,16]icosane-2,10,11-triol |
| SMILES (Canonical) | CCN1CC23C(O2)CC(C45C3C(C(C41)(C6(CC(C7CC5C6C7OC)OC)O)O)OC)O |
| SMILES (Isomeric) | CCN1C[C@@]23[C@@H](O2)C[C@H]([C@@]45[C@@H]3[C@@H]([C@@]([C@H]41)([C@]6(C[C@@H]([C@H]7C[C@@H]5[C@@H]6[C@H]7OC)OC)O)O)OC)O |
| InChI | InChI=1S/C23H35NO7/c1-5-24-9-20-14(31-20)7-13(25)22-11-6-10-12(28-2)8-21(26,15(11)16(10)29-3)23(27,19(22)24)18(30-4)17(20)22/h10-19,25-27H,5-9H2,1-4H3/t10-,11-,12+,13-,14+,15-,16+,17-,18+,19+,20+,21-,22+,23-/m1/s1 |
| InChI Key | ONTOCCOJNQFNKI-DJTKDUPCSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H35NO7 |
| Molecular Weight | 437.50 g/mol |
| Exact Mass | 437.24135246 g/mol |
| Topological Polar Surface Area (TPSA) | 104.00 Ų |
| XlogP | -1.30 |
| There are no found synonyms. |
![2D Structure of (1S,2R,4S,6S,9S,10S,11R,13S,14R,15S,16R,17R,18R,19S)-8-ethyl-13,15,19-trimethoxy-5-oxa-8-azaheptacyclo[8.7.2.114,17.01,9.04,6.06,18.011,16]icosane-2,10,11-triol](https://plantaedb.com/storage/docs/compounds/2023/11/250ef260-852f-11ee-81e4-bb8cca43ae86.jpg "2D Structure of (1S,2R,4S,6S,9S,10S,11R,13S,14R,15S,16R,17R,18R,19S)-8-ethyl-13,15,19-trimethoxy-5-oxa-8-azaheptacyclo[8.7.2.114,17.01,9.04,6.06,18.011,16]icosane-2,10,11-triol")
| 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 | 98.37% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.88% | 85.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.84% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.57% | 97.09% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 91.78% | 97.28% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 91.14% | 96.95% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 89.95% | 96.61% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.98% | 94.45% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 86.70% | 95.93% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 85.94% | 89.63% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 84.52% | 96.38% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 83.80% | 96.77% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.72% | 86.33% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 83.18% | 97.21% |
| CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 82.94% | 95.36% |
| CHEMBL3820 | P35557 | Hexokinase type IV | 82.08% | 91.96% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.75% | 97.14% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.70% | 94.00% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 81.68% | 97.50% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 81.63% | 95.58% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 81.33% | 91.11% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.23% | 95.89% |
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.
| Aconitum barbatum |
| PubChem | 163188330 |
| LOTUS | LTS0214736 |
| wikiData | Q105195114 |