Nomilin 17-beta-D-glucopyranoside
| Internal ID | 4e2c9ba3-413a-4c24-8945-3f51cc7ddcac |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids > Limonoids |
| IUPAC Name | (1R,2'R,5aR,7aR,9S,11aR,11bR)-1-acetyloxy-9-[furan-3-yl-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]oxymethyl]-5,5,7a,9,11b-pentamethyl-3,7-dioxospiro[2,5a,6,10,11,11a-hexahydro-1H-naphtho[2,1-c]oxepine-8,3'-oxirane]-2'-carboxylic acid |
| SMILES (Canonical) | CC(=O)OC1CC(=O)OC(C2C1(C3CCC(C4(C3(C(=O)C2)C)C(O4)C(=O)O)(C)C(C5=COC=C5)OC6C(C(C(C(O6)OC)O)O)O)C)(C)C |
| SMILES (Isomeric) | CC(=O)O[C@@H]1CC(=O)OC([C@H]2[C@]1([C@H]3CC[C@@](C4([C@@]3(C(=O)C2)C)[C@@H](O4)C(=O)O)(C)C(C5=COC=C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)OC)O)O)O)C)(C)C |
| InChI | InChI=1S/C34H46O15/c1-15(35)45-20-13-21(37)48-30(2,3)18-12-19(36)33(6)17(32(18,20)5)8-10-31(4,34(33)26(49-34)27(41)42)25(16-9-11-44-14-16)46-29-24(40)22(38)23(39)28(43-7)47-29/h9,11,14,17-18,20,22-26,28-29,38-40H,8,10,12-13H2,1-7H3,(H,41,42)/t17-,18+,20-,22+,23+,24-,25?,26+,28+,29-,31+,32-,33+,34?/m1/s1 |
| InChI Key | JMNJDNJPYPAJJO-JMTKNFOTSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C34H46O15 |
| Molecular Weight | 694.70 g/mol |
| Exact Mass | 694.28367076 g/mol |
| Topological Polar Surface Area (TPSA) | 221.00 Ų |
| XlogP | 0.30 |
| 141304-77-0 |
| 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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.80% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.83% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.33% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.30% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.62% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.49% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.35% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.00% | 90.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.65% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.02% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.33% | 99.23% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 85.63% | 83.82% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.59% | 91.19% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.88% | 94.00% |
| CHEMBL5028 | O14672 | ADAM10 | 83.35% | 97.50% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 82.25% | 100.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.74% | 92.62% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.28% | 97.09% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 80.15% | 94.08% |
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 hystrix |
| Citrus maxima |
| PubChem | 44149247 |
| LOTUS | LTS0268454 |
| wikiData | Q104392350 |