[16-Acetyloxy-10,12,14,23-tetrahydroxy-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-methylbutanoate
| Internal ID | d168b195-17b0-4dc1-a773-5501d305bba4 |
| 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-13-(2-methylbutanoyloxy)-24-oxa-4-azaheptacyclo[12.12.0.02,11.04,9.015,25.018,23.019,25]hexacosan-22-yl] 2-methylbutanoate |
| SMILES (Canonical) | CCC(C)C(=O)OC1CCC2(C3C1(OC24CC5C6CN7CC(CCC7C(C6C(C(C5(C4C(C3)OC(=O)C)O)OC(=O)C(C)CC)O)(C)O)C)O)C |
| SMILES (Isomeric) | CCC(C)C(=O)OC1CCC2(C3C1(OC24CC5C6CN7CC(CCC7C(C6C(C(C5(C4C(C3)OC(=O)C)O)OC(=O)C(C)CC)O)(C)O)C)O)C |
| InChI | InChI=1S/C39H61NO11/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/h19-21,23-32,42,45-47H,9-18H2,1-8H3 |
| InChI Key | CDZRHJPQMFATEP-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C39H61NO11 |
| Molecular Weight | 719.90 g/mol |
| Exact Mass | 719.42446176 g/mol |
| Topological Polar Surface Area (TPSA) | 172.00 Ų |
| XlogP | 3.50 |
| There are no found synonyms. |
![2D Structure of [16-Acetyloxy-10,12,14,23-tetrahydroxy-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-methylbutanoate](https://plantaedb.com/storage/docs/compounds/2023/11/763fbb60-8623-11ee-a3c9-179f0774e668.jpg "2D Structure of [16-Acetyloxy-10,12,14,23-tetrahydroxy-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-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 | 99.51% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.30% | 96.09% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 95.69% | 89.05% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 95.68% | 96.77% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 94.50% | 95.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.05% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.16% | 98.95% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 91.85% | 95.89% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.78% | 85.14% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 91.16% | 98.03% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.64% | 86.33% |
| CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 90.58% | 95.36% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 90.52% | 97.28% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.39% | 97.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 90.26% | 82.69% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.19% | 100.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 88.98% | 97.14% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 88.40% | 97.79% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 87.94% | 82.50% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 87.30% | 89.50% |
| CHEMBL2095194 | P08709 | Coagulation factor VII/tissue factor | 87.20% | 99.17% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 84.58% | 92.50% |
| CHEMBL2007625 | O75874 | Isocitrate dehydrogenase [NADP] cytoplasmic | 83.99% | 99.00% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 83.88% | 94.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 83.22% | 96.47% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.04% | 91.19% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.92% | 100.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.68% | 95.50% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.67% | 90.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.65% | 93.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.64% | 95.89% |
| CHEMBL3837 | P07711 | Cathepsin L | 82.44% | 96.61% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.40% | 100.00% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 82.24% | 91.03% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 82.11% | 100.00% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 81.96% | 95.58% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 81.35% | 95.38% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.86% | 93.00% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 80.70% | 97.50% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.64% | 92.62% |
| CHEMBL4073 | P09237 | Matrix metalloproteinase 7 | 80.57% | 97.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.13% | 94.00% |
| CHEMBL4072 | P07858 | Cathepsin B | 80.08% | 93.67% |
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 lobelianum |
| PubChem | 162924378 |
| LOTUS | LTS0079618 |
| wikiData | Q104955357 |