Obacunone 17-O-beta-D-glucoside
| Internal ID | d9c6eff4-7627-41e5-9d14-bc7e1afeb718 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids > Limonoids |
| IUPAC Name | 9-[furan-3-yl-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5,5,7a,9,11b-pentamethyl-3,7-dioxospiro[6,10,11,11a-tetrahydro-5aH-benzo[g][2]benzoxepine-8,3'-oxirane]-2'-carboxylic acid |
| SMILES (Canonical) | CC1(C2CC(=O)C3(C(C2(C=CC(=O)O1)C)CCC(C34C(O4)C(=O)O)(C)C(C5=COC=C5)OC6C(C(C(C(O6)CO)O)O)O)C)C |
| SMILES (Isomeric) | CC1(C2CC(=O)C3(C(C2(C=CC(=O)O1)C)CCC(C34C(O4)C(=O)O)(C)C(C5=COC=C5)OC6C(C(C(C(O6)CO)O)O)O)C)C |
| InChI | InChI=1S/C32H42O13/c1-28(2)18-12-19(34)31(5)17(29(18,3)9-7-20(35)44-28)6-10-30(4,32(31)25(45-32)26(39)40)24(15-8-11-41-14-15)43-27-23(38)22(37)21(36)16(13-33)42-27/h7-9,11,14,16-18,21-25,27,33,36-38H,6,10,12-13H2,1-5H3,(H,39,40) |
| InChI Key | MXZVBPOYCKIXHN-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H42O13 |
| Molecular Weight | 634.70 g/mol |
| Exact Mass | 634.26254139 g/mol |
| Topological Polar Surface Area (TPSA) | 206.00 Ų |
| XlogP | 0.80 |
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.55% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.44% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.53% | 85.14% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.44% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.43% | 98.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.33% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.23% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.97% | 94.45% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 87.49% | 95.83% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.39% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.82% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.99% | 94.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.68% | 99.23% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 81.95% | 92.97% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.87% | 89.00% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 81.18% | 100.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.39% | 100.00% |
| CHEMBL5028 | O14672 | ADAM10 | 80.11% | 97.50% |
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.
| Citrus × aurantium |
| PubChem | 14313526 |
| LOTUS | LTS0098739 |
| wikiData | Q105174728 |