2-Butyl-3-methyl-Pyrazine
| Internal ID | 4b9b79ea-2a01-4aca-89a8-2104269a19f3 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Brassinolides and derivatives |
| IUPAC Name | 15-(3,4-dihydroxy-6-methyl-5-methylideneheptan-2-yl)-4,5-dihydroxy-2,16-dimethyl-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-8-one |
| SMILES (Canonical) | CC(C)C(=C)C(C(C(C)C1CCC2C1(CCC3C2COC(=O)C4C3(CC(C(C4)O)O)C)C)O)O |
| SMILES (Isomeric) | CC(C)C(=C)C(C(C(C)C1CCC2C1(CCC3C2COC(=O)C4C3(CC(C(C4)O)O)C)C)O)O |
| InChI | InChI=1S/C28H46O6/c1-14(2)15(3)24(31)25(32)16(4)18-7-8-19-17-13-34-26(33)21-11-22(29)23(30)12-28(21,6)20(17)9-10-27(18,19)5/h14,16-25,29-32H,3,7-13H2,1-2,4-6H3 |
| InChI Key | PPFRJNLKWADOTL-UHFFFAOYSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C28H46O6 |
| Molecular Weight | 478.70 g/mol |
| Exact Mass | 478.32943918 g/mol |
| Topological Polar Surface Area (TPSA) | 107.00 Ų |
| XlogP | 4.70 |
| 2a,3a,22R,23R-Tetrahydroxy-B-homo-7-oxa-5a-ergost-24(28)-en-6-one, 9CI |
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.12% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.04% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.68% | 85.14% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 93.32% | 96.38% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.05% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 92.81% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.08% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.23% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.96% | 97.09% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 88.95% | 96.77% |
| CHEMBL204 | P00734 | Thrombin | 87.29% | 96.01% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 87.08% | 95.93% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.88% | 89.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 83.75% | 96.43% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.88% | 99.23% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.49% | 97.14% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.29% | 95.89% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.22% | 92.62% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.15% | 90.71% |
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.
| Lablab purpureus subsp. purpureus |
| Phaseolus vulgaris |
| PubChem | 13390415 |
| LOTUS | LTS0178674 |
| wikiData | Q105212880 |