Nomilinic acid 17-glucoside
| Internal ID | b9d1acda-e321-4a81-9183-e5fef15a9013 |
| Taxonomy | Lipids and lipid-like molecules > Saccharolipids |
| IUPAC Name | 8-(1-acetyloxy-2-carboxyethyl)-3-[furan-3-yl-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-7-(2-hydroxypropan-2-yl)-3,4a,8-trimethyl-5-oxospiro[2,6,7,8a-tetrahydro-1H-naphthalene-4,3'-oxirane]-2'-carboxylic acid |
| SMILES (Canonical) | CC(=O)OC(CC(=O)O)C1(C2CCC(C3(C2(C(=O)CC1C(C)(C)O)C)C(O3)C(=O)O)(C)C(C4=COC=C4)OC5C(C(C(C(O5)CO)O)O)O)C |
| SMILES (Isomeric) | CC(=O)OC(CC(=O)O)C1(C2CCC(C3(C2(C(=O)CC1C(C)(C)O)C)C(O3)C(=O)O)(C)C(C4=COC=C4)OC5C(C(C(C(O5)CO)O)O)O)C |
| InChI | InChI=1S/C34H48O16/c1-15(36)47-21(12-22(38)39)32(5)18-7-9-31(4,34(27(50-34)28(43)44)33(18,6)20(37)11-19(32)30(2,3)45)26(16-8-10-46-14-16)49-29-25(42)24(41)23(40)17(13-35)48-29/h8,10,14,17-19,21,23-27,29,35,40-42,45H,7,9,11-13H2,1-6H3,(H,38,39)(H,43,44) |
| InChI Key | MUZNNCNJBAPYJF-UHFFFAOYSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C34H48O16 |
| Molecular Weight | 712.70 g/mol |
| Exact Mass | 712.29423544 g/mol |
| Topological Polar Surface Area (TPSA) | 263.00 Ų |
| XlogP | -0.60 |
| CHEBI:191782 |
| 8-(1-acetyloxy-2-carboxyethyl)-3-[uran-3-yl-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-7-(2-hydroxypropan-2-yl)-3,4a,8-trimethyl-5-oxospiro[2,6,7,8a-tetrahydro-1H-naphthalene-4,3'-oxirane]-2'-carboxylic acid |
| 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 | 97.92% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.43% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.21% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.34% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.44% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.16% | 97.25% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 91.35% | 83.82% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.48% | 86.33% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.17% | 90.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.23% | 89.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 89.16% | 93.04% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.09% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.51% | 97.09% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 86.59% | 94.23% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 86.47% | 100.00% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 86.42% | 94.62% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.32% | 95.89% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 83.97% | 95.71% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.14% | 93.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.91% | 94.00% |
| CHEMBL5028 | O14672 | ADAM10 | 82.79% | 97.50% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.83% | 99.23% |
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 | 73066469 |
| LOTUS | LTS0027486 |
| wikiData | Q105172863 |