5-[4-[3,4-Dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxyphenyl]-3-(3,6-dimethyloxan-2-yl)-1,4-dihydroxypyridin-2-one
| Internal ID | 42384574-8abb-4bfe-ace7-6a984e592d68 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides |
| IUPAC Name | 5-[4-[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxyphenyl]-3-(3,6-dimethyloxan-2-yl)-1,4-dihydroxypyridin-2-one |
| SMILES (Canonical) | CC1CCC(OC1C2=C(C(=CN(C2=O)O)C3=CC=C(C=C3)OC4C(C(C(C(O4)CO)OC)O)O)O)C |
| SMILES (Isomeric) | CC1CCC(OC1C2=C(C(=CN(C2=O)O)C3=CC=C(C=C3)OC4C(C(C(C(O4)CO)OC)O)O)O)C |
| InChI | InChI=1S/C25H33NO10/c1-12-4-5-13(2)34-22(12)18-19(28)16(10-26(32)24(18)31)14-6-8-15(9-7-14)35-25-21(30)20(29)23(33-3)17(11-27)36-25/h6-10,12-13,17,20-23,25,27-30,32H,4-5,11H2,1-3H3 |
| InChI Key | SPXFRSPAXUABLG-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H33NO10 |
| Molecular Weight | 507.50 g/mol |
| Exact Mass | 507.21044625 g/mol |
| Topological Polar Surface Area (TPSA) | 158.00 Ų |
| XlogP | -0.30 |
| Atomic LogP (AlogP) | 1.17 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of 5-[4-[3,4-Dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxyphenyl]-3-(3,6-dimethyloxan-2-yl)-1,4-dihydroxypyridin-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/d5047c00-82df-11ee-8833-69d818475943.jpg "2D Structure of 5-[4-[3,4-Dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxyphenyl]-3-(3,6-dimethyloxan-2-yl)-1,4-dihydroxypyridin-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5660 | 56.60% |
| Caco-2 | - | 0.8064 | 80.64% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.6335 | 63.35% |
| OATP2B1 inhibitior | - | 0.8593 | 85.93% |
| OATP1B1 inhibitior | + | 0.8816 | 88.16% |
| OATP1B3 inhibitior | + | 0.9298 | 92.98% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.7027 | 70.27% |
| P-glycoprotein inhibitior | + | 0.5791 | 57.91% |
| P-glycoprotein substrate | - | 0.6686 | 66.86% |
| CYP3A4 substrate | + | 0.6927 | 69.27% |
| CYP2C9 substrate | - | 0.6103 | 61.03% |
| CYP2D6 substrate | - | 0.8682 | 86.82% |
| CYP3A4 inhibition | - | 0.6196 | 61.96% |
| CYP2C9 inhibition | - | 0.5862 | 58.62% |
| CYP2C19 inhibition | - | 0.5404 | 54.04% |
| CYP2D6 inhibition | - | 0.8718 | 87.18% |
| CYP1A2 inhibition | - | 0.7284 | 72.84% |
| CYP2C8 inhibition | + | 0.5633 | 56.33% |
| CYP inhibitory promiscuity | - | 0.7255 | 72.55% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8100 | 81.00% |
| Carcinogenicity (trinary) | Non-required | 0.5480 | 54.80% |
| Eye corrosion | - | 0.9825 | 98.25% |
| Eye irritation | - | 0.9205 | 92.05% |
| Skin irritation | - | 0.7946 | 79.46% |
| Skin corrosion | - | 0.9345 | 93.45% |
| Ames mutagenesis | - | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3721 | 37.21% |
| Micronuclear | + | 0.6100 | 61.00% |
| Hepatotoxicity | - | 0.5198 | 51.98% |
| skin sensitisation | - | 0.8432 | 84.32% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.8309 | 83.09% |
| Acute Oral Toxicity (c) | III | 0.6212 | 62.12% |
| Estrogen receptor binding | + | 0.6164 | 61.64% |
| Androgen receptor binding | + | 0.6787 | 67.87% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.5928 | 59.28% |
| Aromatase binding | + | 0.6183 | 61.83% |
| PPAR gamma | + | 0.5799 | 57.99% |
| Honey bee toxicity | - | 0.8307 | 83.07% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.7392 | 73.92% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 99.11% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.64% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.42% | 91.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 95.65% | 94.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.10% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.84% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 92.04% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.96% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.57% | 95.56% |
| CHEMBL4940 | P07195 | L-lactate dehydrogenase B chain | 88.44% | 95.53% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.09% | 85.14% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 85.10% | 98.46% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 84.22% | 99.15% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 84.08% | 95.93% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 83.77% | 86.92% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 83.25% | 92.50% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.60% | 90.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 139586168 |
| LOTUS | LTS0097040 |
| wikiData | Q77500510 |