[16-Acetyloxy-10,12,14,23-tetrahydroxy-6,10,19-trimethyl-22-(2-methylbut-2-enoyloxy)-24-oxa-4-azaheptacyclo[12.12.0.02,11.04,9.015,25.018,23.019,25]hexacosan-13-yl] 2-methylbutanoate
| Internal ID | 87f7cff2-2886-438a-b82f-c53b8ca6fa51 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal alkaloids > Cerveratrum-type alkaloids |
| IUPAC Name | [16-acetyloxy-10,12,14,23-tetrahydroxy-6,10,19-trimethyl-22-(2-methylbut-2-enoyloxy)-24-oxa-4-azaheptacyclo[12.12.0.02,11.04,9.015,25.018,23.019,25]hexacosan-13-yl] 2-methylbutanoate |
| SMILES (Canonical) | CCC(C)C(=O)OC1C(C2C(CN3CC(CCC3C2(C)O)C)C4C1(C5C(CC6C7(C5(C4)OC6(C(CC7)OC(=O)C(=CC)C)O)C)OC(=O)C)O)O |
| SMILES (Isomeric) | CCC(C)C(=O)OC1C(C2C(CN3CC(CCC3C2(C)O)C)C4C1(C5C(CC6C7(C5(C4)OC6(C(CC7)OC(=O)C(=CC)C)O)C)OC(=O)C)O)O |
| InChI | InChI=1S/C39H59NO11/c1-9-20(4)33(43)49-28-13-14-35(7)26-15-25(48-22(6)41)31-37(35,51-39(26,28)47)16-24-23-18-40-17-19(3)11-12-27(40)36(8,45)29(23)30(42)32(38(24,31)46)50-34(44)21(5)10-2/h9,19,21,23-32,42,45-47H,10-18H2,1-8H3 |
| InChI Key | JDCJBUJXKILORV-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C39H59NO11 |
| Molecular Weight | 717.90 g/mol |
| Exact Mass | 717.40881170 g/mol |
| Topological Polar Surface Area (TPSA) | 172.00 Ų |
| XlogP | 3.30 |
| There are no found synonyms. |
![2D Structure of [16-Acetyloxy-10,12,14,23-tetrahydroxy-6,10,19-trimethyl-22-(2-methylbut-2-enoyloxy)-24-oxa-4-azaheptacyclo[12.12.0.02,11.04,9.015,25.018,23.019,25]hexacosan-13-yl] 2-methylbutanoate](https://plantaedb.com/storage/docs/compounds/2023/11/0cebd530-8821-11ee-8f7b-a937c4ebf1f1.jpg "2D Structure of [16-Acetyloxy-10,12,14,23-tetrahydroxy-6,10,19-trimethyl-22-(2-methylbut-2-enoyloxy)-24-oxa-4-azaheptacyclo[12.12.0.02,11.04,9.015,25.018,23.019,25]hexacosan-13-yl] 2-methylbutanoate")
| 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 | 99.30% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.22% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.00% | 94.45% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 93.92% | 89.05% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 93.23% | 96.77% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.37% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.06% | 86.33% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.89% | 90.17% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 90.62% | 82.69% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.22% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.08% | 97.09% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 89.92% | 98.03% |
| CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 89.65% | 95.36% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 89.16% | 97.14% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 89.06% | 95.89% |
| CHEMBL2095194 | P08709 | Coagulation factor VII/tissue factor | 88.60% | 99.17% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 88.55% | 93.00% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 88.34% | 95.00% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 88.29% | 89.50% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 87.96% | 97.28% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 87.44% | 82.50% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 85.27% | 94.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.11% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.83% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.79% | 89.00% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 84.50% | 95.58% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 84.43% | 91.24% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 84.31% | 95.17% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 83.82% | 97.79% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 83.59% | 92.98% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.56% | 93.56% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 83.48% | 98.75% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 83.38% | 91.03% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 83.34% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.31% | 91.19% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.92% | 96.90% |
| CHEMBL3837 | P07711 | Cathepsin L | 81.84% | 96.61% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.83% | 100.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.79% | 96.47% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 81.73% | 91.11% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.49% | 92.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.29% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.22% | 99.23% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.14% | 95.50% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 80.70% | 97.50% |
| CHEMBL4073 | P09237 | Matrix metalloproteinase 7 | 80.57% | 97.56% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.14% | 92.62% |
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 maackii |
| PubChem | 75094328 |
| LOTUS | LTS0164136 |
| wikiData | Q105125339 |