5-Chloro-3-[4-[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-3-methyl-5-(1,2,6-trimethyl-3-oxocyclohexyl)pent-2-enyl]-2,4-dihydroxy-6-methylbenzaldehyde
| Internal ID | b043efaa-c7f1-42b0-9a19-f0e78aba1b2e |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Fatty acyl glycosides of mono- and disaccharides |
| IUPAC Name | 5-chloro-3-[4-[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-3-methyl-5-(1,2,6-trimethyl-3-oxocyclohexyl)pent-2-enyl]-2,4-dihydroxy-6-methylbenzaldehyde |
| SMILES (Canonical) | CC1CCC(=O)C(C1(C)CC(C(=CCC2=C(C(=C(C(=C2O)Cl)C)C=O)O)C)OC3C(C(C(C(O3)CO)OC)O)O)C |
| SMILES (Isomeric) | CC1CCC(=O)C(C1(C)CC(C(=CCC2=C(C(=C(C(=C2O)Cl)C)C=O)O)C)OC3C(C(C(C(O3)CO)OC)O)O)C |
| InChI | InChI=1S/C30H43ClO10/c1-14(7-9-18-24(35)19(12-32)16(3)23(31)25(18)36)21(11-30(5)15(2)8-10-20(34)17(30)4)40-29-27(38)26(37)28(39-6)22(13-33)41-29/h7,12,15,17,21-22,26-29,33,35-38H,8-11,13H2,1-6H3 |
| InChI Key | QINPQFODEODUKM-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H43ClO10 |
| Molecular Weight | 599.10 g/mol |
| Exact Mass | 598.2544753 g/mol |
| Topological Polar Surface Area (TPSA) | 163.00 Ų |
| XlogP | 3.50 |
| There are no found synonyms. |
![2D Structure of 5-Chloro-3-[4-[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-3-methyl-5-(1,2,6-trimethyl-3-oxocyclohexyl)pent-2-enyl]-2,4-dihydroxy-6-methylbenzaldehyde](https://plantaedb.com/storage/docs/compounds/2023/11/0d177a10-8648-11ee-9fba-9971f366faac.jpg "2D Structure of 5-Chloro-3-[4-[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-3-methyl-5-(1,2,6-trimethyl-3-oxocyclohexyl)pent-2-enyl]-2,4-dihydroxy-6-methylbenzaldehyde")
| 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 | 99.36% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.69% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.80% | 98.95% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 92.18% | 98.75% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.83% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.78% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.13% | 95.89% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.26% | 94.73% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.84% | 96.09% |
| CHEMBL3286 | P00749 | Urokinase-type plasminogen activator | 85.21% | 97.88% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.40% | 94.45% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 84.06% | 95.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.87% | 89.00% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 83.86% | 89.67% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 82.99% | 90.08% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 82.76% | 86.92% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.29% | 91.19% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.84% | 96.90% |
| CHEMBL1871 | P10275 | Androgen Receptor | 81.57% | 96.43% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.46% | 92.50% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 80.97% | 96.77% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.96% | 94.00% |
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.
| There are no matching plants. |
| PubChem | 72754374 |
| LOTUS | LTS0101633 |
| wikiData | Q104195857 |