[(1R,2R,3R,4S,5S,6R,8S,9S,10S,13R,16S,17R,18R)-11-ethyl-2,8,9,16-tetrahydroxy-6,18-dimethoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate
| Internal ID | 9b8edda2-4aed-4789-936a-7f4a752afea0 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Aconitane-type diterpenoid alkaloids |
| IUPAC Name | [(1R,2R,3R,4S,5S,6R,8S,9S,10S,13R,16S,17R,18R)-11-ethyl-2,8,9,16-tetrahydroxy-6,18-dimethoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate |
| SMILES (Canonical) | CCN1CC2(CCC(C34C2C(C(C31)(C5(CC(C6CC4(C5C6OC(=O)C7=CC=CC=C7)O)OC)O)O)OC)O)C |
| 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@]4([C@H]5[C@H]6OC(=O)C7=CC=CC=C7)O)OC)O)O)OC)O)C |
| InChI | InChI=1S/C30H41NO8/c1-5-31-15-26(2)12-11-19(32)29-22(26)23(38-4)30(36,25(29)31)28(35)14-18(37-3)17-13-27(29,34)21(28)20(17)39-24(33)16-9-7-6-8-10-16/h6-10,17-23,25,32,34-36H,5,11-15H2,1-4H3/t17-,18+,19-,20-,21+,22+,23+,25-,26-,27+,28-,29+,30+/m0/s1 |
| InChI Key | AERFHMRAWNYRFJ-AQKHNAKJSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H41NO8 |
| Molecular Weight | 543.60 g/mol |
| Exact Mass | 543.28321727 g/mol |
| Topological Polar Surface Area (TPSA) | 129.00 Ų |
| XlogP | 0.70 |
| There are no found synonyms. |
![2D Structure of [(1R,2R,3R,4S,5S,6R,8S,9S,10S,13R,16S,17R,18R)-11-ethyl-2,8,9,16-tetrahydroxy-6,18-dimethoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate](https://plantaedb.com/storage/docs/compounds/2023/11/2fa1b4a0-8719-11ee-aa65-8558fa214f71.jpg "2D Structure of [(1R,2R,3R,4S,5S,6R,8S,9S,10S,13R,16S,17R,18R)-11-ethyl-2,8,9,16-tetrahydroxy-6,18-dimethoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate")
| 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 | 98.01% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.65% | 98.95% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 96.05% | 83.82% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.08% | 90.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.01% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.62% | 97.09% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.66% | 97.14% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 86.41% | 93.00% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 85.71% | 95.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.59% | 95.56% |
| CHEMBL5028 | O14672 | ADAM10 | 83.36% | 97.50% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.84% | 97.25% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.50% | 99.23% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 80.69% | 96.67% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.50% | 93.03% |
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 pentagynum |
| PubChem | 163094383 |
| LOTUS | LTS0061117 |
| wikiData | Q104910464 |