3-O,5-O-Digalloyl-D-galacto-hexaric acid 1,4-lactone
| Internal ID | 38755d5f-83bb-436e-9e21-1ec1928e33ff |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Hydroxybenzoic acid derivatives > Gallic acid and derivatives > Galloyl esters |
| IUPAC Name | (2S)-2-[(2R,3R,4R)-4-hydroxy-5-oxo-3-(3,4,5-trihydroxybenzoyl)oxyoxolan-2-yl]-2-(3,4,5-trihydroxybenzoyl)oxyacetic acid |
| SMILES (Canonical) | C1=C(C=C(C(=C1O)O)O)C(=O)OC2C(C(=O)OC2C(C(=O)O)OC(=O)C3=CC(=C(C(=C3)O)O)O)O |
| SMILES (Isomeric) | C1=C(C=C(C(=C1O)O)O)C(=O)O[C@@H]2[C@H](C(=O)O[C@H]2[C@@H](C(=O)O)OC(=O)C3=CC(=C(C(=C3)O)O)O)O |
| InChI | InChI=1S/C20H16O15/c21-7-1-5(2-8(22)11(7)25)18(30)33-14-13(27)20(32)34-15(14)16(17(28)29)35-19(31)6-3-9(23)12(26)10(24)4-6/h1-4,13-16,21-27H,(H,28,29)/t13-,14-,15-,16+/m1/s1 |
| InChI Key | DRESSPOLWVWPPB-FPCVCCKLSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H16O15 |
| Molecular Weight | 496.30 g/mol |
| Exact Mass | 496.04891980 g/mol |
| Topological Polar Surface Area (TPSA) | 258.00 Ų |
| XlogP | 0.00 |
| Atomic LogP (AlogP) | -0.96 |
| H-Bond Acceptor | 14 |
| H-Bond Donor | 8 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7888 | 78.88% |
| Caco-2 | - | 0.8693 | 86.93% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.7123 | 71.23% |
| OATP2B1 inhibitior | - | 0.5586 | 55.86% |
| OATP1B1 inhibitior | + | 0.7336 | 73.36% |
| OATP1B3 inhibitior | + | 0.8364 | 83.64% |
| MATE1 inhibitior | - | 0.7200 | 72.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.7063 | 70.63% |
| P-glycoprotein inhibitior | - | 0.4615 | 46.15% |
| P-glycoprotein substrate | - | 0.8780 | 87.80% |
| CYP3A4 substrate | - | 0.5058 | 50.58% |
| CYP2C9 substrate | - | 0.8003 | 80.03% |
| CYP2D6 substrate | - | 0.8657 | 86.57% |
| CYP3A4 inhibition | - | 0.7328 | 73.28% |
| CYP2C9 inhibition | - | 0.7556 | 75.56% |
| CYP2C19 inhibition | - | 0.8047 | 80.47% |
| CYP2D6 inhibition | - | 0.9461 | 94.61% |
| CYP1A2 inhibition | - | 0.5681 | 56.81% |
| CYP2C8 inhibition | - | 0.6700 | 67.00% |
| CYP inhibitory promiscuity | - | 0.5454 | 54.54% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9143 | 91.43% |
| Carcinogenicity (trinary) | Non-required | 0.5884 | 58.84% |
| Eye corrosion | - | 0.9886 | 98.86% |
| Eye irritation | - | 0.6985 | 69.85% |
| Skin irritation | - | 0.6595 | 65.95% |
| Skin corrosion | - | 0.9342 | 93.42% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4031 | 40.31% |
| Micronuclear | + | 0.8600 | 86.00% |
| Hepatotoxicity | + | 0.5318 | 53.18% |
| skin sensitisation | - | 0.7381 | 73.81% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | - | 0.5111 | 51.11% |
| Mitochondrial toxicity | + | 0.5500 | 55.00% |
| Nephrotoxicity | - | 0.7946 | 79.46% |
| Acute Oral Toxicity (c) | III | 0.6166 | 61.66% |
| Estrogen receptor binding | + | 0.7087 | 70.87% |
| Androgen receptor binding | + | 0.6943 | 69.43% |
| Thyroid receptor binding | - | 0.5746 | 57.46% |
| Glucocorticoid receptor binding | - | 0.5658 | 56.58% |
| Aromatase binding | - | 0.7488 | 74.88% |
| PPAR gamma | + | 0.5175 | 51.75% |
| Honey bee toxicity | - | 0.7768 | 77.68% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5650 | 56.50% |
| Fish aquatic toxicity | + | 0.9831 | 98.31% |
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 | 98.17% | 91.11% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 93.23% | 83.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.38% | 99.17% |
| CHEMBL3194 | P02766 | Transthyretin | 90.10% | 90.71% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 89.47% | 99.15% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.81% | 98.95% |
| CHEMBL245 | P20309 | Muscarinic acetylcholine receptor M3 | 86.49% | 97.53% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.92% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.50% | 95.56% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 84.61% | 95.64% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.50% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.73% | 99.23% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 82.67% | 81.11% |
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