(1R,2S,6S,9S,10S,11R,12S,14S,15S,20S,23R,24S)-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacos-17-ene-10,12,20-triol
| Internal ID | 21719462-08fa-4363-b652-8b1ef13b14c8 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal alkaloids > Cerveratrum-type alkaloids |
| IUPAC Name | (1R,2S,6S,9S,10S,11R,12S,14S,15S,20S,23R,24S)-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacos-17-ene-10,12,20-triol |
| SMILES (Canonical) | CC1CCC2C(C3C(CC4C5CC=C6CC(CCC6(C5CC4C3CN2C1)C)O)O)(C)O |
| SMILES (Isomeric) | C[C@H]1CC[C@H]2[C@@]([C@H]3[C@H](C[C@H]4[C@@H]5CC=C6C[C@H](CC[C@@]6([C@H]5C[C@H]4[C@@H]3CN2C1)C)O)O)(C)O |
| InChI | InChI=1S/C27H43NO3/c1-15-4-7-24-27(3,31)25-21(14-28(24)13-15)19-11-22-18(20(19)12-23(25)30)6-5-16-10-17(29)8-9-26(16,22)2/h5,15,17-25,29-31H,4,6-14H2,1-3H3/t15-,17-,18-,19+,20-,21-,22-,23-,24-,25+,26-,27+/m0/s1 |
| InChI Key | RMMINDRCVQZDMN-SLZUFSGJSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C27H43NO3 |
| Molecular Weight | 429.60 g/mol |
| Exact Mass | 429.32429423 g/mol |
| Topological Polar Surface Area (TPSA) | 63.90 Ų |
| XlogP | 3.50 |
| There are no found synonyms. |
![2D Structure of (1R,2S,6S,9S,10S,11R,12S,14S,15S,20S,23R,24S)-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacos-17-ene-10,12,20-triol](https://plantaedb.com/storage/docs/compounds/2023/11/7ded3250-83ca-11ee-af18-291cfb8b1b3b.jpg "2D Structure of (1R,2S,6S,9S,10S,11R,12S,14S,15S,20S,23R,24S)-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacos-17-ene-10,12,20-triol")
| 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 | 97.96% | 96.09% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 92.00% | 89.05% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.92% | 100.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 89.21% | 82.69% |
| CHEMBL238 | Q01959 | Dopamine transporter | 88.04% | 95.88% |
| CHEMBL1871 | P10275 | Androgen Receptor | 87.98% | 96.43% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.44% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.10% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.55% | 97.25% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.34% | 93.56% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.84% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.47% | 89.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.41% | 85.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.33% | 95.89% |
| CHEMBL2041 | P07949 | Tyrosine-protein kinase receptor RET | 82.32% | 91.79% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.30% | 90.71% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.24% | 90.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.00% | 95.56% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 81.73% | 86.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 81.63% | 95.93% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.40% | 86.33% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 81.32% | 91.03% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 80.44% | 96.03% |
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 |
| Veratrum maackii |
| PubChem | 162945498 |
| LOTUS | LTS0112150 |
| wikiData | Q105240873 |