1-O-[[(1S,3S,4S)-4-formyl-3-hydroxy-4-[(Z)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethenyl]cyclohexyl]methyl] 4-O-[[(1S,3S,4S)-4-formyl-3-hydroxy-4-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]cyclohexyl]methyl] (2E,3E)-3-[(3,4-dihydroxyphenyl)methylidene]-2-[(4-hydroxyphenyl)methylidene]butanedioate
| Internal ID | faedc21c-014b-4586-bf7e-832a906f71d6 |
| Taxonomy | Lignans, neolignans and related compounds > Lignan glycosides |
| IUPAC Name | 1-O-[[(1S,3S,4S)-4-formyl-3-hydroxy-4-[(Z)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethenyl]cyclohexyl]methyl] 4-O-[[(1S,3S,4S)-4-formyl-3-hydroxy-4-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]cyclohexyl]methyl] (2E,3E)-3-[(3,4-dihydroxyphenyl)methylidene]-2-[(4-hydroxyphenyl)methylidene]butanedioate |
| SMILES (Canonical) | C1CC(C(CC1COC(=O)C(=CC2=CC(=C(C=C2)O)O)C(=CC3=CC=C(C=C3)O)C(=O)OCC4CCC(C(C4)O)(C=COC5C(C(C(C(O5)CO)O)O)O)C=O)O)(CCOC6C(C(C(C(O6)CO)O)O)O)C=O |
| SMILES (Isomeric) | C1C[C@@]([C@H](C[C@H]1COC(=O)/C(=C/C2=CC(=C(C=C2)O)O)/C(=C\C3=CC=C(C=C3)O)/C(=O)OC[C@H]4CC[C@@]([C@H](C4)O)(/C=C\O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C=O)O)(CCO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C=O |
| InChI | InChI=1S/C50H64O23/c51-20-35-39(60)41(62)43(64)47(72-35)68-13-11-49(24-53)9-7-28(18-37(49)58)22-70-45(66)31(15-26-1-4-30(55)5-2-26)32(16-27-3-6-33(56)34(57)17-27)46(67)71-23-29-8-10-50(25-54,38(59)19-29)12-14-69-48-44(65)42(63)40(61)36(21-52)73-48/h1-6,11,13,15-17,24-25,28-29,35-44,47-48,51-52,55-65H,7-10,12,14,18-23H2/b13-11-,31-15+,32-16+/t28-,29-,35+,36+,37-,38-,39+,40+,41-,42-,43+,44+,47+,48+,49+,50+/m0/s1 |
| InChI Key | JLQIKEINPHHAHG-NFJSBNHXSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C50H64O23 |
| Molecular Weight | 1033.00 g/mol |
| Exact Mass | 1032.38383828 g/mol |
| Topological Polar Surface Area (TPSA) | 387.00 Ų |
| XlogP | 0.10 |
| There are no found synonyms. |
![2D Structure of 1-O-[[(1S,3S,4S)-4-formyl-3-hydroxy-4-[(Z)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethenyl]cyclohexyl]methyl] 4-O-[[(1S,3S,4S)-4-formyl-3-hydroxy-4-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]cyclohexyl]methyl] (2E,3E)-3-[(3,4-dihydroxyphenyl)methylidene]-2-[(4-hydroxyphenyl)methylidene]butanedioate](https://plantaedb.com/storage/docs/compounds/2023/11/f56651d0-85bb-11ee-b5a6-615c8ea5b23a.jpg "2D Structure of 1-O-[[(1S,3S,4S)-4-formyl-3-hydroxy-4-[(Z)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethenyl]cyclohexyl]methyl] 4-O-[[(1S,3S,4S)-4-formyl-3-hydroxy-4-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]cyclohexyl]methyl] (2E,3E)-3-[(3,4-dihydroxyphenyl)methylidene]-2-[(4-hydroxyphenyl)methylidene]butanedioate")
| 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 | 99.76% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.67% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 96.49% | 97.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 95.95% | 95.93% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 95.44% | 94.62% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 94.20% | 94.23% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 92.84% | 97.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.01% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.31% | 86.33% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 89.47% | 96.61% |
| CHEMBL3194 | P02766 | Transthyretin | 88.31% | 90.71% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.71% | 94.45% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 86.81% | 89.62% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.75% | 99.17% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.66% | 90.71% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 85.81% | 91.49% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 85.71% | 90.24% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.36% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.60% | 95.56% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 84.07% | 97.28% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.90% | 100.00% |
| CHEMBL3891 | P07384 | Calpain 1 | 83.60% | 93.04% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 83.58% | 97.53% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 83.27% | 89.67% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.63% | 94.73% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.11% | 95.89% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 82.11% | 85.00% |
| CHEMBL245 | P20309 | Muscarinic acetylcholine receptor M3 | 81.53% | 97.53% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.51% | 96.00% |
| CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit | 81.40% | 92.32% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 81.00% | 91.03% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 80.39% | 95.83% |
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.
| Cananga odorata |
| PubChem | 90676285 |
| LOTUS | LTS0140557 |
| wikiData | Q105131008 |