[(1S,2R,6R,9R,10S,11R,12S,13S,14S,15R,16S,18S,19S,22S,23S,25R)-10,12,14,16,23-pentahydroxy-6,10,19-trimethyl-13-[(Z)-2-methylbut-2-enoyl]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 | 8f6152a1-27ec-4e46-86c2-de3489100456 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal alkaloids > Cerveratrum-type alkaloids |
| IUPAC Name | [(1S,2R,6R,9R,10S,11R,12S,13S,14S,15R,16S,18S,19S,22S,23S,25R)-10,12,14,16,23-pentahydroxy-6,10,19-trimethyl-13-[(Z)-2-methylbut-2-enoyl]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) | CC=C(C)C(=O)OC1C(C2C(CN3CC(CCC3C2(C)O)C)C4C1(C5C(CC6C7(C5(C4)OC6(C(CC7)OC(=O)C8=CC(=C(C=C8)OC)OC)O)C)O)O)O |
| SMILES (Isomeric) | C/C=C(/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)C8=CC(=C(C=C8)OC)OC)O)C)O)O)O |
| InChI | InChI=1S/C41H57NO12/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/h8,10-11,15,20,23-25,28-34,43-44,47-49H,9,12-14,16-19H2,1-7H3/b21-8-/t20-,23-,24+,25+,28+,29-,30+,31-,32+,33+,34+,37+,38-,39-,40+,41+/m1/s1 |
| InChI Key | JDNSDLZYTOLFGG-GJQBKZQOSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C41H57NO12 |
| Molecular Weight | 755.90 g/mol |
| Exact Mass | 755.38807625 g/mol |
| Topological Polar Surface Area (TPSA) | 185.00 Ų |
| XlogP | 2.90 |
| There are no found synonyms. |
![2D Structure of [(1S,2R,6R,9R,10S,11R,12S,13S,14S,15R,16S,18S,19S,22S,23S,25R)-10,12,14,16,23-pentahydroxy-6,10,19-trimethyl-13-[(Z)-2-methylbut-2-enoyl]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/ad08d530-856f-11ee-8da1-a9e8320e4d64.jpg "2D Structure of [(1S,2R,6R,9R,10S,11R,12S,13S,14S,15R,16S,18S,19S,22S,23S,25R)-10,12,14,16,23-pentahydroxy-6,10,19-trimethyl-13-[(Z)-2-methylbut-2-enoyl]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 | 98.61% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 97.74% | 86.33% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 95.29% | 92.94% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 94.50% | 95.89% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 93.61% | 97.14% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 92.60% | 100.00% |
| CHEMBL1163125 | O60885 | Bromodomain-containing protein 4 | 91.17% | 97.31% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 90.14% | 91.07% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.10% | 89.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 89.68% | 98.75% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 89.23% | 93.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.84% | 94.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 88.53% | 96.43% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.40% | 91.11% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.42% | 90.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.20% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.45% | 97.25% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.44% | 90.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.13% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.79% | 97.09% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.24% | 95.89% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 83.10% | 96.90% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 83.01% | 93.99% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 82.93% | 89.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.83% | 91.19% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 82.28% | 92.98% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 82.10% | 96.77% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 81.78% | 90.24% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 81.73% | 97.28% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.65% | 96.00% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 80.71% | 100.00% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 80.64% | 89.62% |
| CHEMBL2096618 | P11274 | Bcr/Abl fusion protein | 80.49% | 85.83% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.32% | 82.69% |
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 dahuricum |
| PubChem | 163192965 |
| LOTUS | LTS0147003 |
| wikiData | Q105125617 |