[10,12,14,16,17,23-Hexahydroxy-22-(3-hydroxy-3-methyl-2-oxopentoxy)-6,10,19-trimethyl-24-oxa-4-azaheptacyclo[12.12.0.02,11.04,9.015,25.018,23.019,25]hexacosan-13-yl] 2-methylbutanoate
| Internal ID | 5d4dfaa1-4c98-4c7f-b04d-f18370185cc9 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal alkaloids > Cerveratrum-type alkaloids |
| IUPAC Name | [10,12,14,16,17,23-hexahydroxy-22-(3-hydroxy-3-methyl-2-oxopentoxy)-6,10,19-trimethyl-24-oxa-4-azaheptacyclo[12.12.0.02,11.04,9.015,25.018,23.019,25]hexacosan-13-yl] 2-methylbutanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C38H61NO12/c1-8-19(4)32(44)50-31-26(41)25-20(16-39-15-18(3)10-11-22(39)35(25,7)46)21-14-36-30(37(21,31)47)28(43)27(42)29-33(36,5)13-12-24(38(29,48)51-36)49-17-23(40)34(6,45)9-2/h18-22,24-31,41-43,45-48H,8-17H2,1-7H3 |
| InChI Key | WRFPTCIBJNYZDI-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C38H61NO12 |
| Molecular Weight | 723.90 g/mol |
| Exact Mass | 723.41937638 g/mol |
| Topological Polar Surface Area (TPSA) | 207.00 Ų |
| XlogP | 0.70 |
| There are no found synonyms. |
![2D Structure of [10,12,14,16,17,23-Hexahydroxy-22-(3-hydroxy-3-methyl-2-oxopentoxy)-6,10,19-trimethyl-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/c597fa60-852f-11ee-96bb-dde887f46c5e.jpg "2D Structure of [10,12,14,16,17,23-Hexahydroxy-22-(3-hydroxy-3-methyl-2-oxopentoxy)-6,10,19-trimethyl-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 | 99.93% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.77% | 96.09% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 98.58% | 89.05% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 97.83% | 95.00% |
| CHEMBL204 | P00734 | Thrombin | 95.08% | 96.01% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 94.29% | 96.77% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 94.28% | 96.61% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.39% | 98.95% |
| CHEMBL2815 | P04629 | Nerve growth factor receptor Trk-A | 92.28% | 87.16% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 91.40% | 96.47% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 91.20% | 97.14% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 90.43% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.34% | 86.33% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 89.52% | 95.89% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.61% | 93.56% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 88.38% | 82.50% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 88.00% | 100.00% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 87.93% | 94.00% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 87.22% | 97.28% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 86.84% | 98.05% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 86.84% | 98.03% |
| CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 86.55% | 95.36% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 86.45% | 97.79% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.28% | 100.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 85.79% | 92.50% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.35% | 97.09% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.22% | 100.00% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 85.21% | 91.03% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 85.12% | 96.90% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.99% | 95.89% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 84.78% | 94.78% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.42% | 94.45% |
| CHEMBL2095194 | P08709 | Coagulation factor VII/tissue factor | 83.37% | 99.17% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.78% | 85.14% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 82.19% | 90.24% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 82.03% | 89.50% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.71% | 94.00% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 81.65% | 97.50% |
| CHEMBL1871 | P10275 | Androgen Receptor | 81.10% | 96.43% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.06% | 82.69% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.69% | 95.50% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.45% | 90.71% |
| CHEMBL2007625 | O75874 | Isocitrate dehydrogenase [NADP] cytoplasmic | 80.27% | 99.00% |
| CHEMBL4073 | P09237 | Matrix metalloproteinase 7 | 80.22% | 97.56% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 80.10% | 96.21% |
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 | 162846015 |
| LOTUS | LTS0159599 |
| wikiData | Q105311206 |