[20-Acetyloxy-10,12,14,16,23-pentahydroxy-6,10,19-trimethyl-13-(2-methylbutanoyloxy)-24-oxa-4-azaheptacyclo[12.12.0.02,11.04,9.015,25.018,23.019,25]hexacosan-22-yl] 2,2-dimethylbutanoate
| Internal ID | 0a406269-a688-4372-8967-98ba0834be6d |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal alkaloids > Cerveratrum-type alkaloids |
| IUPAC Name | [20-acetyloxy-10,12,14,16,23-pentahydroxy-6,10,19-trimethyl-13-(2-methylbutanoyloxy)-24-oxa-4-azaheptacyclo[12.12.0.02,11.04,9.015,25.018,23.019,25]hexacosan-22-yl] 2,2-dimethylbutanoate |
| SMILES (Canonical) | CCC(C)C(=O)OC1C(C2C(CN3CC(CCC3C2(C)O)C)C4C1(C5C(CC6C7(C5(C4)OC6(C(CC7OC(=O)C)OC(=O)C(C)(C)CC)O)C)O)O)O |
| SMILES (Isomeric) | CCC(C)C(=O)OC1C(C2C(CN3CC(CCC3C2(C)O)C)C4C1(C5C(CC6C7(C5(C4)OC6(C(CC7OC(=O)C)OC(=O)C(C)(C)CC)O)C)O)O)O |
| InChI | InChI=1S/C40H63NO12/c1-10-20(4)33(45)52-32-30(44)29-22(18-41-17-19(3)12-13-26(41)37(29,9)47)23-16-38-31(39(23,32)48)24(43)14-25-36(38,8)27(50-21(5)42)15-28(40(25,49)53-38)51-34(46)35(6,7)11-2/h19-20,22-32,43-44,47-49H,10-18H2,1-9H3 |
| InChI Key | VJIJZLXASNFRJA-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C40H63NO12 |
| Molecular Weight | 749.90 g/mol |
| Exact Mass | 749.43502644 g/mol |
| Topological Polar Surface Area (TPSA) | 193.00 Ų |
| XlogP | 2.90 |
| There are no found synonyms. |
![2D Structure of [20-Acetyloxy-10,12,14,16,23-pentahydroxy-6,10,19-trimethyl-13-(2-methylbutanoyloxy)-24-oxa-4-azaheptacyclo[12.12.0.02,11.04,9.015,25.018,23.019,25]hexacosan-22-yl] 2,2-dimethylbutanoate](https://plantaedb.com/storage/docs/compounds/2023/11/8cbcbaf0-8646-11ee-8e76-937e35b7e14c.jpg "2D Structure of [20-Acetyloxy-10,12,14,16,23-pentahydroxy-6,10,19-trimethyl-13-(2-methylbutanoyloxy)-24-oxa-4-azaheptacyclo[12.12.0.02,11.04,9.015,25.018,23.019,25]hexacosan-22-yl] 2,2-dimethylbutanoate")
| 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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 99.89% | 97.25% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.95% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.83% | 96.09% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 97.61% | 96.77% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 96.47% | 97.79% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 94.71% | 89.05% |
| CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 94.38% | 95.36% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 93.73% | 95.89% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.81% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.56% | 94.45% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 92.14% | 97.14% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 91.83% | 95.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 90.80% | 82.69% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.44% | 86.33% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 90.29% | 93.56% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 90.28% | 98.03% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.76% | 97.09% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 89.09% | 89.50% |
| CHEMBL1163125 | O60885 | Bromodomain-containing protein 4 | 88.51% | 97.31% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 87.96% | 96.47% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 87.50% | 100.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.43% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.07% | 89.00% |
| CHEMBL3045 | P05771 | Protein kinase C beta | 86.67% | 97.63% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 86.17% | 95.71% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 85.90% | 96.90% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 85.83% | 82.50% |
| CHEMBL2095194 | P08709 | Coagulation factor VII/tissue factor | 85.76% | 99.17% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 85.75% | 98.75% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 85.32% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.95% | 91.19% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 84.27% | 94.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.53% | 95.89% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 83.24% | 92.50% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 83.17% | 97.28% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 82.84% | 91.03% |
| CHEMBL3837 | P07711 | Cathepsin L | 82.53% | 96.61% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 82.38% | 92.68% |
| CHEMBL4662 | P28074 | Proteasome Macropain subunit MB1 | 82.12% | 93.85% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 81.81% | 91.11% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.79% | 100.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.76% | 93.00% |
| CHEMBL5285 | Q99683 | Mitogen-activated protein kinase kinase kinase 5 | 80.41% | 92.26% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 80.18% | 95.58% |
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.
| Veratrum album |
| PubChem | 162887173 |
| LOTUS | LTS0219272 |
| wikiData | Q104888447 |