Pungenin
| Internal ID | f14f86dc-c9f5-40ff-b5fc-19b8d6e2b7dc |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides |
| IUPAC Name | 1-[4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethanone |
| SMILES (Canonical) | CC(=O)C1=CC(=C(C=C1)O)OC2C(C(C(C(O2)CO)O)O)O |
| SMILES (Isomeric) | CC(=O)C1=CC(=C(C=C1)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O |
| InChI | InChI=1S/C14H18O8/c1-6(16)7-2-3-8(17)9(4-7)21-14-13(20)12(19)11(18)10(5-15)22-14/h2-4,10-15,17-20H,5H2,1H3/t10-,11-,12+,13-,14-/m1/s1 |
| InChI Key | AOXMCWFZPZRDPE-RKQHYHRCSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C14H18O8 |
| Molecular Weight | 314.29 g/mol |
| Exact Mass | 314.10016753 g/mol |
| Topological Polar Surface Area (TPSA) | 137.00 Ų |
| XlogP | -1.70 |
| Atomic LogP (AlogP) | -1.23 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 4 |
| SC67H2S7NM |
| 55483-00-6 |
| UNII-SC67H2S7NM |
| 1-(3-(beta-D-Glucopyranosyloxy)-4-hydroxyphenyl)ethanone |
| Ethanone, 1-(3-(beta-D-glucopyranosyloxy)-4-hydroxyphenyl)- |
| Ethanone, 1-[3-(beta-D-glucopyranosyloxy)-4-hydroxyphenyl]- |
| 1-(4-Hydroxy-3-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy)phenyl)ethan-1-one |
| 1-(4-Hydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethan-1-one |
| CHEMBL1092512 |
| DTXSID801216422 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.6968 | 69.68% |
| Caco-2 | - | 0.9086 | 90.86% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.7307 | 73.07% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9281 | 92.81% |
| OATP1B3 inhibitior | + | 0.9431 | 94.31% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.9335 | 93.35% |
| P-glycoprotein inhibitior | - | 0.9345 | 93.45% |
| P-glycoprotein substrate | - | 0.9285 | 92.85% |
| CYP3A4 substrate | - | 0.5426 | 54.26% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8541 | 85.41% |
| CYP3A4 inhibition | - | 0.8779 | 87.79% |
| CYP2C9 inhibition | - | 0.8732 | 87.32% |
| CYP2C19 inhibition | - | 0.9323 | 93.23% |
| CYP2D6 inhibition | - | 0.9490 | 94.90% |
| CYP1A2 inhibition | - | 0.8956 | 89.56% |
| CYP2C8 inhibition | - | 0.6160 | 61.60% |
| CYP inhibitory promiscuity | - | 0.6895 | 68.95% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.7453 | 74.53% |
| Eye corrosion | - | 0.9915 | 99.15% |
| Eye irritation | - | 0.7937 | 79.37% |
| Skin irritation | - | 0.8162 | 81.62% |
| Skin corrosion | - | 0.9614 | 96.14% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6632 | 66.32% |
| Micronuclear | - | 0.5108 | 51.08% |
| Hepatotoxicity | - | 0.8125 | 81.25% |
| skin sensitisation | - | 0.8497 | 84.97% |
| Respiratory toxicity | - | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.5556 | 55.56% |
| Mitochondrial toxicity | - | 0.6750 | 67.50% |
| Nephrotoxicity | - | 0.6045 | 60.45% |
| Acute Oral Toxicity (c) | III | 0.7648 | 76.48% |
| Estrogen receptor binding | - | 0.6087 | 60.87% |
| Androgen receptor binding | - | 0.7053 | 70.53% |
| Thyroid receptor binding | - | 0.6588 | 65.88% |
| Glucocorticoid receptor binding | + | 0.5848 | 58.48% |
| Aromatase binding | - | 0.6820 | 68.20% |
| PPAR gamma | - | 0.6767 | 67.67% |
| Honey bee toxicity | - | 0.9338 | 93.38% |
| Biodegradation | - | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | - | 0.7965 | 79.65% |
| Fish aquatic toxicity | + | 0.6459 | 64.59% |
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 | 98.27% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.38% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.34% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.81% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.25% | 89.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.94% | 90.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.51% | 86.33% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 83.74% | 94.45% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.41% | 94.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 82.14% | 91.49% |
| CHEMBL3194 | P02766 | Transthyretin | 81.18% | 90.71% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.13% | 98.95% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.13% | 96.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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