Methyl neochebulinate
| Internal ID | 682ddce3-8e57-4b9f-919f-241a9dc32e33 |
| Taxonomy | Lipids and lipid-like molecules > Saccharolipids |
| IUPAC Name | 4-[5-hydroxy-4,6-bis[(3,4,5-trihydroxybenzoyl)oxy]-2-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-3-yl]oxy-4-oxo-3-(5,6,7-trihydroxy-3-methoxycarbonyl-1-oxo-3,4-dihydroisochromen-4-yl)butanoic acid |
| SMILES (Canonical) | COC(=O)C1C(C2=C(C(=C(C=C2C(=O)O1)O)O)O)C(CC(=O)O)C(=O)OC3C(OC(C(C3OC(=O)C4=CC(=C(C(=C4)O)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)COC(=O)C6=CC(=C(C(=C6)O)O)O |
| SMILES (Isomeric) | COC(=O)C1C(C2=C(C(=C(C=C2C(=O)O1)O)O)O)C(CC(=O)O)C(=O)OC3C(OC(C(C3OC(=O)C4=CC(=C(C(=C4)O)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)COC(=O)C6=CC(=C(C(=C6)O)O)O |
| InChI | InChI=1S/C42H36O28/c1-64-41(63)34-26(25-14(39(61)68-34)8-22(49)30(55)31(25)56)15(9-24(50)51)40(62)67-33-23(10-65-36(58)11-2-16(43)27(52)17(44)3-11)66-42(70-38(60)13-6-20(47)29(54)21(48)7-13)32(57)35(33)69-37(59)12-4-18(45)28(53)19(46)5-12/h2-8,15,23,26,32-35,42-49,52-57H,9-10H2,1H3,(H,50,51) |
| InChI Key | KKDZPMDDYIYZJK-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C42H36O28 |
| Molecular Weight | 988.70 g/mol |
| Exact Mass | 988.13931049 g/mol |
| Topological Polar Surface Area (TPSA) | 467.00 Ų |
| XlogP | 0.70 |
| 1'-O-methyl neochebulinate |
| 1236310-34-1 |
| FS-8300 |
| 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 | 99.32% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.67% | 98.95% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 95.96% | 91.49% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 95.14% | 83.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.48% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.97% | 86.33% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 90.64% | 95.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.62% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.39% | 94.73% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 89.46% | 92.50% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 87.86% | 99.15% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.89% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.19% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.12% | 95.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.79% | 91.19% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.98% | 90.71% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.55% | 96.00% |
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.
| Terminalia chebula |
| PubChem | 75229632 |
| LOTUS | LTS0193469 |
| wikiData | Q105142156 |