2,3-(S)-hexahydroxydiphenoyl-D-glucose
| Internal ID | bac5f65c-e0be-428c-bb31-7baf5e10c7d0 |
| Taxonomy | Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins |
| IUPAC Name | 3,4,5,11,14,20,21,22-octahydroxy-13-(hydroxymethyl)-9,12,16-trioxatetracyclo[16.4.0.02,7.010,15]docosa-1(22),2,4,6,18,20-hexaene-8,17-dione |
| SMILES (Canonical) | C1=C2C(=C(C(=C1O)O)O)C3=C(C(=C(C=C3C(=O)OC4C(C(C(OC4O)CO)O)OC2=O)O)O)O |
| SMILES (Isomeric) | C1=C2C(=C(C(=C1O)O)O)C3=C(C(=C(C=C3C(=O)OC4C(C(C(OC4O)CO)O)OC2=O)O)O)O |
| InChI | InChI=1S/C20H18O14/c21-3-8-13(26)16-17(20(31)32-8)34-19(30)5-2-7(23)12(25)15(28)10(5)9-4(18(29)33-16)1-6(22)11(24)14(9)27/h1-2,8,13,16-17,20-28,31H,3H2 |
| InChI Key | GEAGRKQCZVLNAU-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H18O14 |
| Molecular Weight | 482.30 g/mol |
| Exact Mass | 482.06965524 g/mol |
| Topological Polar Surface Area (TPSA) | 244.00 Ų |
| XlogP | -0.60 |
| Atomic LogP (AlogP) | -1.28 |
| H-Bond Acceptor | 14 |
| H-Bond Donor | 9 |
| Rotatable Bonds | 1 |
| octahydroxy(hydroxymethyl)[?]dione |
| Q4596756 |
| 2,3,4,5,6,7,11,14-Octahydroxy-13-(hydroxymethyl)-10a,13,14,14a-tetrahydro-11H-dibenzo[f,h]pyrano[3,4-b][1,4]dioxecin-9,16-dione |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.6723 | 67.23% |
| Caco-2 | - | 0.9045 | 90.45% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.4685 | 46.85% |
| OATP2B1 inhibitior | + | 0.5842 | 58.42% |
| OATP1B1 inhibitior | - | 0.3843 | 38.43% |
| OATP1B3 inhibitior | + | 0.9718 | 97.18% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | - | 0.8764 | 87.64% |
| P-glycoprotein inhibitior | - | 0.7266 | 72.66% |
| P-glycoprotein substrate | - | 0.9436 | 94.36% |
| CYP3A4 substrate | - | 0.5232 | 52.32% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8424 | 84.24% |
| CYP3A4 inhibition | - | 0.9286 | 92.86% |
| CYP2C9 inhibition | - | 0.9306 | 93.06% |
| CYP2C19 inhibition | - | 0.9383 | 93.83% |
| CYP2D6 inhibition | - | 0.9633 | 96.33% |
| CYP1A2 inhibition | - | 0.9491 | 94.91% |
| CYP2C8 inhibition | - | 0.8680 | 86.80% |
| CYP inhibitory promiscuity | - | 0.9600 | 96.00% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.7351 | 73.51% |
| Eye corrosion | - | 0.9934 | 99.34% |
| Eye irritation | - | 0.6723 | 67.23% |
| Skin irritation | - | 0.8013 | 80.13% |
| Skin corrosion | - | 0.9599 | 95.99% |
| Ames mutagenesis | - | 0.5823 | 58.23% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5607 | 56.07% |
| Micronuclear | + | 0.6233 | 62.33% |
| Hepatotoxicity | - | 0.5915 | 59.15% |
| skin sensitisation | - | 0.8749 | 87.49% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | - | 0.5987 | 59.87% |
| Acute Oral Toxicity (c) | IV | 0.3971 | 39.71% |
| Estrogen receptor binding | + | 0.6034 | 60.34% |
| Androgen receptor binding | + | 0.6193 | 61.93% |
| Thyroid receptor binding | - | 0.6112 | 61.12% |
| Glucocorticoid receptor binding | - | 0.5146 | 51.46% |
| Aromatase binding | - | 0.6021 | 60.21% |
| PPAR gamma | + | 0.5988 | 59.88% |
| Honey bee toxicity | - | 0.8958 | 89.58% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.8147 | 81.47% |
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 | 99.29% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.76% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.96% | 89.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.61% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.87% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.47% | 94.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 85.06% | 99.15% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 83.54% | 86.92% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 492390 |
| LOTUS | LTS0149934 |
| wikiData | Q4596756 |