Synthesis, crystal structure, and growth inhibition of human hepatoma cell (HepG2) of polyphenolic compounds based on gallates
Bibliographic record
Abstract
Seven compounds (1–7) based on gallate were synthesized and characterized by elemental analysis, 1 H NMR, and MS spectra. 2-(3,5-Dibenzyloxy-4-methoxy)phenyl-2-propanol (6) was a new compound. Methyl 3,5-dihydroxy-4-methoxybenzoate (3), methyl 3,5-dibenzyloxy-4-methoxybenzoate (4), 3,5-dibenzyloxy-4-methoxybenzyl alcohol (5), and compound 6 were structurally determined by single-crystal X-ray diffraction for the first time. Crystallographic data for 3: space group P2 1 2 1 2 1 ; a = 4.0750(8) Å, b = 7.5880(15) Å, c = 29.802(6) Å; V = 921.5(3) Å 3 ; Z = 4. 4: space group P-1; a = 10.068(2) Å, b = 10.499(2) Å, c = 11.388(2) Å; α = 76.84(3)°, β = 66.79(3)°, γ = 64.10(3)°; V = 993.0(3) Å 3 , Z = 2. 5: space group P-1; a = 8.1410(16) Å, b = 8.7590(18) Å, c = 12.879(3) Å; α = 91.66(3)°, β = 94.69(3)°, γ = 91.73(3)°; V = 914.4(3) Å 3 ; Z = 2. 6: space group P2 1 /c; a = 5.8100(12) Å, b = 15.778(3) Å, c = 23.237(5) Å; β = 96.09(3)°; V = 2118.1(7) Å 3 ; Z = 4. All of the seven compounds were evaluated for the inhibition of growth of human hepatoma (HepG2) cells. Comparison with the positive-control 5-fluorouracil (IC 50 51.6 µmol/L), 5 showed stronger cytotoxic activity with an IC 50 around 15.3 µmol/L, while IC 50 value of 3 was 90.3 µmol/L. The effect of slight structural variations in this series of compounds was found to cause a marked change in their activity against HepG2 cells.Key words: gallates, benzyl alcohol, human hepatoma cells, crystal structure, anti-cancer activities.
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How this classification was reachedexpand
Full frame distilled prediction
Teacher imitationNot calibrated prevalence, not ground truth. Human validation pending. Learned from the 10,348 direct Codex labels and 10,348 direct Gemma labels. Candidate is the union of thresholded teacher heads; consensus is their intersection. These outputs are machine_predicted_unvalidated and are not human labels or direct frontier model labels.
Codex and Gemma teacher scores by category
| Category | Codex | Gemma |
|---|---|---|
| Metaresearch | 0.000 | 0.000 |
| Meta-epidemiology (narrow) | 0.000 | 0.000 |
| Meta-epidemiology (broad) | 0.000 | 0.000 |
| Bibliometrics | 0.000 | 0.000 |
| Science and technology studies | 0.000 | 0.000 |
| Scholarly communication | 0.000 | 0.000 |
| Open science | 0.000 | 0.000 |
| Research integrity | 0.000 | 0.000 |
| Insufficient payload (model declined to judge) | 0.000 | 0.000 |
Machine scores (provisional)
The two teacher heads of the student model, read on this work. A score orders the frame for review; it never asserts a category, and the validation status ships verbatim with every row.
Baseline scores from an immature model (maturity gate not passed, 7 training rounds). Scores rank; they never assert a category.
score_only:v0-immature-baseline · verbatim from the scoring run: score_only means the number may rank works, and no category label ships from itClassification
machine, unvalidatedMachine predicted; a candidate call from one teacher head, not a consensus.
How this classification was reached, model by model and score by score, is at the end of the page under "How this classification was reached".