galloyl(-2)[galloyl(-3)]Hex-O-galloyl
| Internal ID | 78e2a739-d1ff-4ad9-9009-cdc42c568309 |
| Taxonomy | Phenylpropanoids and polyketides > Tannins |
| IUPAC Name | [3-hydroxy-2-(hydroxymethyl)-5,6-bis[(3,4,5-trihydroxybenzoyl)oxy]oxan-4-yl] 3,4,5-trihydroxybenzoate |
| SMILES (Canonical) | C1=C(C=C(C(=C1O)O)O)C(=O)OC2C(C(OC(C2OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)CO)O |
| SMILES (Isomeric) | C1=C(C=C(C(=C1O)O)O)C(=O)OC2C(C(OC(C2OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)CO)O |
| InChI | InChI=1S/C27H24O18/c28-7-17-21(38)22(43-24(39)8-1-11(29)18(35)12(30)2-8)23(44-25(40)9-3-13(31)19(36)14(32)4-9)27(42-17)45-26(41)10-5-15(33)20(37)16(34)6-10/h1-6,17,21-23,27-38H,7H2 |
| InChI Key | MACFXELYCBWKGT-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H24O18 |
| Molecular Weight | 636.50 g/mol |
| Exact Mass | 636.09626391 g/mol |
| Topological Polar Surface Area (TPSA) | 311.00 Ų |
| XlogP | 0.90 |
| Atomic LogP (AlogP) | -0.28 |
| H-Bond Acceptor | 18 |
| H-Bond Donor | 11 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of galloyl(-2)[galloyl(-3)]Hex-O-galloyl](https://plantaedb.com/storage/docs/compounds/2023/11/galloyl-2galloyl-3hex-o-galloyl.jpg "2D Structure of galloyl(-2)[galloyl(-3)]Hex-O-galloyl")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.6228 | 62.28% |
| Caco-2 | - | 0.8723 | 87.23% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.6241 | 62.41% |
| OATP2B1 inhibitior | - | 0.5635 | 56.35% |
| OATP1B1 inhibitior | - | 0.4647 | 46.47% |
| OATP1B3 inhibitior | - | 0.2667 | 26.67% |
| MATE1 inhibitior | - | 0.5600 | 56.00% |
| OCT2 inhibitior | - | 0.5000 | 50.00% |
| BSEP inhibitior | - | 0.5479 | 54.79% |
| P-glycoprotein inhibitior | + | 0.6400 | 64.00% |
| P-glycoprotein substrate | - | 0.9537 | 95.37% |
| CYP3A4 substrate | - | 0.5126 | 51.26% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8410 | 84.10% |
| CYP3A4 inhibition | - | 0.8904 | 89.04% |
| CYP2C9 inhibition | - | 0.8976 | 89.76% |
| CYP2C19 inhibition | - | 0.9279 | 92.79% |
| CYP2D6 inhibition | - | 0.9651 | 96.51% |
| CYP1A2 inhibition | - | 0.9449 | 94.49% |
| CYP2C8 inhibition | - | 0.6682 | 66.82% |
| CYP inhibitory promiscuity | - | 0.8792 | 87.92% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.7685 | 76.85% |
| Eye corrosion | - | 0.9928 | 99.28% |
| Eye irritation | - | 0.8324 | 83.24% |
| Skin irritation | - | 0.8425 | 84.25% |
| Skin corrosion | - | 0.9656 | 96.56% |
| Ames mutagenesis | - | 0.7700 | 77.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8352 | 83.52% |
| Micronuclear | + | 0.6033 | 60.33% |
| Hepatotoxicity | - | 0.7163 | 71.63% |
| skin sensitisation | - | 0.8328 | 83.28% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.5444 | 54.44% |
| Mitochondrial toxicity | - | 0.5125 | 51.25% |
| Nephrotoxicity | - | 0.8709 | 87.09% |
| Acute Oral Toxicity (c) | III | 0.6882 | 68.82% |
| Estrogen receptor binding | + | 0.7477 | 74.77% |
| Androgen receptor binding | + | 0.6762 | 67.62% |
| Thyroid receptor binding | - | 0.5451 | 54.51% |
| Glucocorticoid receptor binding | - | 0.5000 | 50.00% |
| Aromatase binding | - | 0.6133 | 61.33% |
| PPAR gamma | + | 0.5724 | 57.24% |
| Honey bee toxicity | - | 0.8868 | 88.68% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6650 | 66.50% |
| Fish aquatic toxicity | + | 0.8414 | 84.14% |
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 | 99.21% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.52% | 96.09% |
| CHEMBL3194 | P02766 | Transthyretin | 90.98% | 90.71% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.84% | 99.17% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 88.94% | 83.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.73% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.98% | 89.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.84% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.74% | 86.33% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 84.41% | 86.92% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.23% | 94.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 82.29% | 92.50% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 82.21% | 89.34% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 81.15% | 95.64% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 80.08% | 93.18% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 13270009 |
| LOTUS | LTS0232193 |
| wikiData | Q105160269 |