[(3S,4R,6R,8S,13R,14R,16S,18R)-11-ethyl-5,14-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-7-oxo-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate
| Internal ID | 85fc2e79-39b0-41bf-b90e-c5f579af5e3d |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Aconitane-type diterpenoid alkaloids |
| IUPAC Name | [(3S,4R,6R,8S,13R,14R,16S,18R)-11-ethyl-5,14-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-7-oxo-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C32H43NO9/c1-6-33-14-30(15-38-2)18(34)12-19(39-3)32-17-13-31(37)27(42-29(36)16-10-8-7-9-11-16)20(17)21(23(35)28(31)41-5)22(26(32)33)24(40-4)25(30)32/h7-11,17-22,24-28,34,37H,6,12-15H2,1-5H3/t17?,18-,19+,20+,21+,22?,24+,25?,26?,27-,28+,30+,31?,32?/m1/s1 |
| InChI Key | RMTJALKWXOBAMX-FLVWNFLDSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C32H43NO9 |
| Molecular Weight | 585.70 g/mol |
| Exact Mass | 585.29378195 g/mol |
| Topological Polar Surface Area (TPSA) | 124.00 Ų |
| XlogP | 0.90 |
| There are no found synonyms. |
![2D Structure of [(3S,4R,6R,8S,13R,14R,16S,18R)-11-ethyl-5,14-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-7-oxo-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate](https://plantaedb.com/storage/docs/compounds/2023/11/7268bb80-8619-11ee-86ac-b12ac3cb9171.jpg "2D Structure of [(3S,4R,6R,8S,13R,14R,16S,18R)-11-ethyl-5,14-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-7-oxo-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 | 98.85% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.76% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 97.63% | 86.33% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 96.90% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.47% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.62% | 97.25% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.82% | 99.23% |
| CHEMBL2815 | P04629 | Nerve growth factor receptor Trk-A | 88.04% | 87.16% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.02% | 95.89% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.83% | 82.69% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.27% | 97.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.06% | 90.00% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 84.78% | 94.08% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.47% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.44% | 94.00% |
| CHEMBL5028 | O14672 | ADAM10 | 83.20% | 97.50% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.22% | 98.75% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.17% | 97.14% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 81.84% | 97.28% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.58% | 95.50% |
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 | 120735 |
| LOTUS | LTS0083192 |
| wikiData | Q104401685 |