Verticine N-oxide
| Internal ID | 90831292-29bb-47f4-8376-239b7a1a76a3 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal alkaloids > Cerveratrum-type alkaloids |
| IUPAC Name | (1R,2S,6S,9S,10S,11S,14R,15S,17S,18S,20S,23R,24S)-6,10,23-trimethyl-4-oxido-4-azoniahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosane-10,17,20-triol |
| SMILES (Canonical) | CC1CCC2C(C3CCC4C(C3C[N+]2(C1)[O-])CC5C4CC(C6C5(CCC(C6)O)C)O)(C)O |
| SMILES (Isomeric) | C[C@H]1CC[C@H]2[C@@]([C@H]3CC[C@H]4[C@H]([C@@H]3C[N+]2(C1)[O-])C[C@H]5[C@H]4C[C@@H]([C@@H]6[C@@]5(CC[C@@H](C6)O)C)O)(C)O |
| InChI | InChI=1S/C27H45NO4/c1-15-4-7-25-27(3,31)21-6-5-17-18(20(21)14-28(25,32)13-15)11-22-19(17)12-24(30)23-10-16(29)8-9-26(22,23)2/h15-25,29-31H,4-14H2,1-3H3/t15-,16-,17-,18+,19-,20-,21-,22-,23+,24-,25-,26+,27-,28?/m0/s1 |
| InChI Key | BBAXNNBTFRECAH-ZFRBDFHMSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H45NO4 |
| Molecular Weight | 447.60 g/mol |
| Exact Mass | 447.33485892 g/mol |
| Topological Polar Surface Area (TPSA) | 78.80 Ų |
| XlogP | 3.60 |
| There are no found synonyms. |
| 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 |
|---|---|---|---|---|
| CHEMBL226 | P30542 | Adenosine A1 receptor | 93.41% | 95.93% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.12% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.70% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.65% | 97.09% |
| CHEMBL204 | P00734 | Thrombin | 88.84% | 96.01% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 85.25% | 82.69% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.24% | 97.25% |
| CHEMBL1871 | P10275 | Androgen Receptor | 85.20% | 96.43% |
| CHEMBL238 | Q01959 | Dopamine transporter | 85.13% | 95.88% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.45% | 94.75% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 82.26% | 93.04% |
| CHEMBL1163125 | O60885 | Bromodomain-containing protein 4 | 82.18% | 97.31% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 82.03% | 96.38% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 81.77% | 91.11% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 81.29% | 91.03% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 80.83% | 92.86% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 80.06% | 89.05% |
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.
| Fritillaria thunbergii |
| PubChem | 163184365 |
| LOTUS | LTS0220161 |
| wikiData | Q104922607 |