[(1S,6S,9S,10R,14R,17S,19S)-12-ethyl-9-hydroxy-17-methoxy-14-methyl-4-oxo-5-oxa-12-azahexacyclo[8.7.2.12,6.01,11.03,9.014,18]icosan-19-yl] benzoate
| Internal ID | df43bb4a-a189-43d9-84ac-85f859a4242b |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Benzoic acid esters |
| IUPAC Name | [(1S,6S,9S,10R,14R,17S,19S)-12-ethyl-9-hydroxy-17-methoxy-14-methyl-4-oxo-5-oxa-12-azahexacyclo[8.7.2.12,6.01,11.03,9.014,18]icosan-19-yl] benzoate |
| SMILES (Canonical) | CCN1CC2(CCC(C34C2C(C(C31)C5(CCC6CC4C5C(=O)O6)O)OC(=O)C7=CC=CC=C7)OC)C |
| SMILES (Isomeric) | CCN1C[C@@]2(CC[C@@H]([C@]34C1[C@H]([C@H](C23)OC(=O)C5=CC=CC=C5)[C@]6(CC[C@H]7CC4C6C(=O)O7)O)OC)C |
| InChI | InChI=1S/C29H37NO6/c1-4-30-15-27(2)12-11-19(34-3)29-18-14-17-10-13-28(33,20(18)26(32)35-17)21(24(29)30)22(23(27)29)36-25(31)16-8-6-5-7-9-16/h5-9,17-24,33H,4,10-15H2,1-3H3/t17-,18?,19-,20?,21-,22+,23?,24?,27-,28+,29-/m0/s1 |
| InChI Key | XVVZJDDPRFFKTQ-MFJRHRAESA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H37NO6 |
| Molecular Weight | 495.60 g/mol |
| Exact Mass | 495.26208790 g/mol |
| Topological Polar Surface Area (TPSA) | 85.30 Ų |
| XlogP | 3.30 |
| There are no found synonyms. |
![2D Structure of [(1S,6S,9S,10R,14R,17S,19S)-12-ethyl-9-hydroxy-17-methoxy-14-methyl-4-oxo-5-oxa-12-azahexacyclo[8.7.2.12,6.01,11.03,9.014,18]icosan-19-yl] benzoate](https://plantaedb.com/storage/docs/compounds/2023/11/1e633110-8609-11ee-b24c-c5393fce2ac0.jpg "2D Structure of [(1S,6S,9S,10R,14R,17S,19S)-12-ethyl-9-hydroxy-17-methoxy-14-methyl-4-oxo-5-oxa-12-azahexacyclo[8.7.2.12,6.01,11.03,9.014,18]icosan-19-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 | 98.51% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.71% | 86.33% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 94.81% | 95.58% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.63% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.27% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.59% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.08% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.37% | 95.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.27% | 90.17% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 88.25% | 97.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.07% | 95.89% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 85.40% | 93.99% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.27% | 90.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.04% | 89.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.10% | 93.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.86% | 92.62% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.14% | 91.19% |
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 tanguticum |
| PubChem | 139292156 |
| LOTUS | LTS0213908 |
| wikiData | Q104250917 |