[(1S,2S,6S,9S,10S,11R,12R,13S,14S,15S,16R,18S,19S,22S,23S,25R)-10,12,13,14,16,23-hexahydroxy-6,10,19-trimethyl-24-oxa-4-azaheptacyclo[12.12.0.02,11.04,9.015,25.018,23.019,25]hexacosan-22-yl] (2R)-2-methylbutanoate
| Internal ID | 58776437-e6b7-468d-938b-4f89280504a2 |
| 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,23S,25R)-10,12,13,14,16,23-hexahydroxy-6,10,19-trimethyl-24-oxa-4-azaheptacyclo[12.12.0.02,11.04,9.015,25.018,23.019,25]hexacosan-22-yl] (2R)-2-methylbutanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C32H51NO9/c1-6-16(3)27(37)41-22-9-10-28(4)20-11-19(34)25-30(28,42-32(20,22)40)12-18-17-14-33-13-15(2)7-8-21(33)29(5,38)23(17)24(35)26(36)31(18,25)39/h15-26,34-36,38-40H,6-14H2,1-5H3/t15-,16+,17-,18-,19+,20-,21-,22-,23+,24+,25+,26-,28-,29+,30+,31-,32-/m0/s1 |
| InChI Key | SGTJIQOCQLGWBX-UQTBZQPJSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C32H51NO9 |
| Molecular Weight | 593.70 g/mol |
| Exact Mass | 593.35638220 g/mol |
| Topological Polar Surface Area (TPSA) | 160.00 Ų |
| XlogP | 0.90 |
| There are no found synonyms. |
![2D Structure of [(1S,2S,6S,9S,10S,11R,12R,13S,14S,15S,16R,18S,19S,22S,23S,25R)-10,12,13,14,16,23-hexahydroxy-6,10,19-trimethyl-24-oxa-4-azaheptacyclo[12.12.0.02,11.04,9.015,25.018,23.019,25]hexacosan-22-yl] (2R)-2-methylbutanoate](https://plantaedb.com/storage/docs/compounds/2023/11/7cc84860-85b3-11ee-8a2f-255fe8a09bbf.jpg "2D Structure of [(1S,2S,6S,9S,10S,11R,12R,13S,14S,15S,16R,18S,19S,22S,23S,25R)-10,12,13,14,16,23-hexahydroxy-6,10,19-trimethyl-24-oxa-4-azaheptacyclo[12.12.0.02,11.04,9.015,25.018,23.019,25]hexacosan-22-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 | 99.33% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 99.20% | 97.25% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 94.37% | 89.05% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 92.91% | 96.77% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.39% | 98.95% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 92.02% | 82.69% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.44% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.24% | 94.45% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 90.21% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.38% | 100.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 88.17% | 97.14% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 87.80% | 95.00% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 87.78% | 98.03% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.60% | 90.71% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.12% | 86.33% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 87.12% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.28% | 89.00% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 84.77% | 97.28% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 84.74% | 94.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 84.59% | 92.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.60% | 95.56% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 83.57% | 97.79% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.46% | 93.56% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.96% | 95.50% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 82.80% | 96.90% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 82.78% | 86.92% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 82.68% | 82.50% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.63% | 94.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 81.45% | 96.43% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.20% | 95.89% |
| CHEMBL4072 | P07858 | Cathepsin B | 81.04% | 93.67% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.00% | 100.00% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 80.05% | 98.05% |
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 | 163018240 |
| LOTUS | LTS0059212 |
| wikiData | Q105252607 |