[(1S,2S,6S,9S,10S,11R,12R,13S,14S,15S,16R,18S,19S,22S,23R,25R)-16,22-diacetyloxy-10,12,14,23-tetrahydroxy-6,10,19-trimethyl-24-oxa-4-azaheptacyclo[12.12.0.02,11.04,9.015,25.018,23.019,25]hexacosan-13-yl] (2R)-2-methylbutanoate
| Internal ID | d4a569e5-1e3a-4d4e-a87f-72aae9739f9e |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal alkaloids > Cerveratrum-type alkaloids |
| IUPAC Name | [(1S,2S,6S,9S,10S,11R,12R,13S,14S,15S,16R,18S,19S,22S,23R,25R)-16,22-diacetyloxy-10,12,14,23-tetrahydroxy-6,10,19-trimethyl-24-oxa-4-azaheptacyclo[12.12.0.02,11.04,9.015,25.018,23.019,25]hexacosan-13-yl] (2R)-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)O)C)OC(=O)C)O)O |
| SMILES (Isomeric) | CC[C@@H](C)C(=O)O[C@H]1[C@@H]([C@H]2[C@@H](CN3C[C@H](CC[C@H]3[C@@]2(C)O)C)[C@H]4[C@@]1([C@@H]5[C@@H](C[C@H]6[C@]7([C@]5(C4)O[C@]6([C@H](CC7)OC(=O)C)O)C)OC(=O)C)O)O |
| InChI | InChI=1S/C36H55NO11/c1-8-18(3)31(41)47-30-28(40)27-21(16-37-15-17(2)9-10-25(37)33(27,7)42)22-14-34-29(35(22,30)43)23(45-19(4)38)13-24-32(34,6)12-11-26(46-20(5)39)36(24,44)48-34/h17-18,21-30,40,42-44H,8-16H2,1-7H3/t17-,18+,21-,22-,23+,24-,25-,26-,27+,28+,29+,30-,32-,33+,34+,35-,36+/m0/s1 |
| InChI Key | ZRZLKBPAQMKVJY-HKUZLWQJSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C36H55NO11 |
| Molecular Weight | 677.80 g/mol |
| Exact Mass | 677.37751157 g/mol |
| Topological Polar Surface Area (TPSA) | 172.00 Ų |
| XlogP | 2.10 |
| There are no found synonyms. |
![2D Structure of [(1S,2S,6S,9S,10S,11R,12R,13S,14S,15S,16R,18S,19S,22S,23R,25R)-16,22-diacetyloxy-10,12,14,23-tetrahydroxy-6,10,19-trimethyl-24-oxa-4-azaheptacyclo[12.12.0.02,11.04,9.015,25.018,23.019,25]hexacosan-13-yl] (2R)-2-methylbutanoate](https://plantaedb.com/storage/docs/compounds/2023/11/346c0810-8238-11ee-8ba5-194d43cbb110.jpg "2D Structure of [(1S,2S,6S,9S,10S,11R,12R,13S,14S,15S,16R,18S,19S,22S,23R,25R)-16,22-diacetyloxy-10,12,14,23-tetrahydroxy-6,10,19-trimethyl-24-oxa-4-azaheptacyclo[12.12.0.02,11.04,9.015,25.018,23.019,25]hexacosan-13-yl] (2R)-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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.39% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 99.31% | 97.25% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 96.53% | 89.05% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 95.41% | 96.77% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.10% | 94.45% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 93.87% | 95.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.92% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.27% | 98.95% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 91.85% | 95.89% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 91.51% | 98.03% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.64% | 86.33% |
| CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 90.58% | 95.36% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.39% | 97.09% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 90.31% | 97.28% |
| 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 | 88.49% | 97.79% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 87.28% | 89.50% |
| CHEMBL2095194 | P08709 | Coagulation factor VII/tissue factor | 87.20% | 99.17% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 85.73% | 82.50% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 84.58% | 92.50% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 83.53% | 96.47% |
| CHEMBL2007625 | O75874 | Isocitrate dehydrogenase [NADP] cytoplasmic | 83.37% | 99.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.04% | 91.19% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 82.86% | 94.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.68% | 95.50% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.65% | 93.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.64% | 95.89% |
| 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% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.95% | 100.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.61% | 90.17% |
| 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% |
| CHEMBL4072 | P07858 | Cathepsin B | 80.61% | 93.67% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.13% | 94.00% |
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 | 163012786 |
| LOTUS | LTS0245658 |
| wikiData | Q105382354 |