[(1S,2S,5S,6S,9S,10S,13R,15S,16S,20S,23S,24S,25R,26R,27S)-1,10,24,26,27-pentahydroxy-6,20,24-trimethyl-12-oxa-18-azaheptacyclo[13.12.0.02,13.05,10.06,13.016,25.018,23]heptacosan-9-yl] 4-hydroxy-3-methoxybenzoate
| Internal ID | 8ea01b09-6a47-4651-8624-aaa1a068549d |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal alkaloids > Cerveratrum-type alkaloids |
| IUPAC Name | [(1S,2S,5S,6S,9S,10S,13R,15S,16S,20S,23S,24S,25R,26R,27S)-1,10,24,26,27-pentahydroxy-6,20,24-trimethyl-12-oxa-18-azaheptacyclo[13.12.0.02,13.05,10.06,13.016,25.018,23]heptacosan-9-yl] 4-hydroxy-3-methoxybenzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C36H51NO10/c1-18-5-10-26-33(3,42)28-20(16-37(26)15-18)21-14-35-25(36(21,44)30(40)29(28)39)9-8-24-32(35,2)12-11-27(34(24,43)17-46-35)47-31(41)19-6-7-22(38)23(13-19)45-4/h6-7,13,18,20-21,24-30,38-40,42-44H,5,8-12,14-17H2,1-4H3/t18-,20-,21-,24-,25+,26-,27-,28+,29+,30-,32-,33+,34+,35+,36-/m0/s1 |
| InChI Key | OTYDNJCLSWPYRM-OLGPYGSWSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C36H51NO10 |
| Molecular Weight | 657.80 g/mol |
| Exact Mass | 657.35129682 g/mol |
| Topological Polar Surface Area (TPSA) | 169.00 Ų |
| XlogP | 1.70 |
| There are no found synonyms. |
![2D Structure of [(1S,2S,5S,6S,9S,10S,13R,15S,16S,20S,23S,24S,25R,26R,27S)-1,10,24,26,27-pentahydroxy-6,20,24-trimethyl-12-oxa-18-azaheptacyclo[13.12.0.02,13.05,10.06,13.016,25.018,23]heptacosan-9-yl] 4-hydroxy-3-methoxybenzoate](https://plantaedb.com/storage/docs/compounds/2023/11/1cb1dd80-85a6-11ee-bc8f-971415d78958.jpg "2D Structure of [(1S,2S,5S,6S,9S,10S,13R,15S,16S,20S,23S,24S,25R,26R,27S)-1,10,24,26,27-pentahydroxy-6,20,24-trimethyl-12-oxa-18-azaheptacyclo[13.12.0.02,13.05,10.06,13.016,25.018,23]heptacosan-9-yl] 4-hydroxy-3-methoxybenzoate")
| 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 | 98.00% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.85% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 96.36% | 86.33% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 94.04% | 96.77% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 93.95% | 92.94% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 92.27% | 95.89% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.24% | 98.95% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 91.52% | 97.14% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.08% | 94.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.05% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.20% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.70% | 89.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 88.70% | 98.75% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.54% | 91.19% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.94% | 90.71% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 83.98% | 94.78% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 83.91% | 97.28% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.65% | 91.07% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 83.03% | 96.90% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 83.01% | 89.05% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.53% | 97.09% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 82.16% | 92.50% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 82.07% | 91.03% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.70% | 95.89% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.39% | 90.00% |
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 oblongum |
| PubChem | 162954437 |
| LOTUS | LTS0136753 |
| wikiData | Q105199918 |