Grahamine
| Internal ID | bdee2937-9e30-438c-94ea-fa0cb1920264 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives |
| IUPAC Name | (6-hydroxy-4,5,6-trimethyl-3,7-dioxo-2,8-dioxa-13-azatricyclo[8.5.1.013,16]hexadec-10-en-5-yl) 2-methylbutanoate |
| SMILES (Canonical) | CCC(C)C(=O)OC1(C(C(=O)OC2CCN3C2C(=CC3)COC(=O)C1(C)O)C)C |
| SMILES (Isomeric) | CCC(C)C(=O)OC1(C(C(=O)OC2CCN3C2C(=CC3)COC(=O)C1(C)O)C)C |
| InChI | InChI=1S/C21H31NO7/c1-6-12(2)17(23)29-21(5)13(3)18(24)28-15-8-10-22-9-7-14(16(15)22)11-27-19(25)20(21,4)26/h7,12-13,15-16,26H,6,8-11H2,1-5H3 |
| InChI Key | BGODDTSFBHJRGK-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H31NO7 |
| Molecular Weight | 409.50 g/mol |
| Exact Mass | 409.21005233 g/mol |
| Topological Polar Surface Area (TPSA) | 102.00 Ų |
| XlogP | 1.20 |
| BGODDTSFBHJRGK-UHFFFAOYSA-N |
| 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 | 98.44% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.23% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.73% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.84% | 98.95% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 90.41% | 96.77% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.07% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.25% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.97% | 91.11% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.22% | 97.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.04% | 99.23% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.81% | 92.50% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 80.29% | 94.66% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.16% | 100.00% |
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.
| Schizanthus grahamii |
| PubChem | 91753270 |
| LOTUS | LTS0180638 |
| wikiData | Q104935663 |