[(1S,2S,6S,9S,10S,11R,12R,13S,14S,15S,16R,18S,19S,22S,23R,25R)-10,12,14,16,23-pentahydroxy-6,10,19-trimethyl-13-[(2R)-2-methylbutanoyl]oxy-24-oxa-4-azaheptacyclo[12.12.0.02,11.04,9.015,25.018,23.019,25]hexacosan-22-yl] 3,4-dimethoxybenzoate
| Internal ID | b6b3d17e-43a4-4ebd-a455-683d70092c05 |
| 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)-10,12,14,16,23-pentahydroxy-6,10,19-trimethyl-13-[(2R)-2-methylbutanoyl]oxy-24-oxa-4-azaheptacyclo[12.12.0.02,11.04,9.015,25.018,23.019,25]hexacosan-22-yl] 3,4-dimethoxybenzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C41H59NO12/c1-8-21(3)35(45)53-34-32(44)31-23(19-42-18-20(2)9-12-29(42)38(31,5)47)24-17-39-33(40(24,34)48)25(43)16-28-37(39,4)14-13-30(41(28,49)54-39)52-36(46)22-10-11-26(50-6)27(15-22)51-7/h10-11,15,20-21,23-25,28-34,43-44,47-49H,8-9,12-14,16-19H2,1-7H3/t20-,21+,23-,24-,25+,28-,29-,30-,31+,32+,33+,34-,37-,38+,39+,40-,41+/m0/s1 |
| InChI Key | SEDYNUHTSUXLHA-KHBONIFUSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C41H59NO12 |
| Molecular Weight | 757.90 g/mol |
| Exact Mass | 757.40372632 g/mol |
| Topological Polar Surface Area (TPSA) | 185.00 Ų |
| XlogP | 3.10 |
| There are no found synonyms. |
![2D Structure of [(1S,2S,6S,9S,10S,11R,12R,13S,14S,15S,16R,18S,19S,22S,23R,25R)-10,12,14,16,23-pentahydroxy-6,10,19-trimethyl-13-[(2R)-2-methylbutanoyl]oxy-24-oxa-4-azaheptacyclo[12.12.0.02,11.04,9.015,25.018,23.019,25]hexacosan-22-yl] 3,4-dimethoxybenzoate](https://plantaedb.com/storage/docs/compounds/2023/11/6f363320-8646-11ee-bb7e-6f70933e0d44.jpg "2D Structure of [(1S,2S,6S,9S,10S,11R,12R,13S,14S,15S,16R,18S,19S,22S,23R,25R)-10,12,14,16,23-pentahydroxy-6,10,19-trimethyl-13-[(2R)-2-methylbutanoyl]oxy-24-oxa-4-azaheptacyclo[12.12.0.02,11.04,9.015,25.018,23.019,25]hexacosan-22-yl] 3,4-dimethoxybenzoate")
| 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 | 99.54% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.85% | 97.25% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 97.32% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.92% | 98.95% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 93.77% | 97.14% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 93.37% | 90.71% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 93.04% | 95.89% |
| CHEMBL1163125 | O60885 | Bromodomain-containing protein 4 | 93.02% | 97.31% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 91.35% | 96.77% |
| CHEMBL2535 | P11166 | Glucose transporter | 91.30% | 98.75% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 90.73% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.36% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.20% | 100.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.88% | 94.00% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 88.80% | 89.62% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 88.54% | 89.05% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 87.26% | 89.50% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 86.98% | 96.21% |
| CHEMBL2095194 | P08709 | Coagulation factor VII/tissue factor | 86.62% | 99.17% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 86.50% | 90.24% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 85.75% | 97.28% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 85.33% | 96.90% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.50% | 96.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.47% | 90.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.02% | 89.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 83.87% | 96.43% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 83.69% | 94.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.07% | 85.14% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.04% | 91.07% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.88% | 82.69% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.87% | 92.94% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.85% | 92.62% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.19% | 90.17% |
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 | 163022319 |
| LOTUS | LTS0130445 |
| wikiData | Q105251045 |