3-[3,4-Dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxychromen-4-one
| Internal ID | e950ba07-1633-4019-b156-43e4a027b06f |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides |
| IUPAC Name | 3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxychromen-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C26H28O15/c1-8-17(31)20(34)22(36)25(37-8)38-10-5-13(30)16-14(6-10)39-23(9-2-3-11(28)12(29)4-9)24(19(16)33)41-26-21(35)18(32)15(7-27)40-26/h2-6,8,15,17-18,20-22,25-32,34-36H,7H2,1H3 |
| InChI Key | SMJNFKKKJVBCIE-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H28O15 |
| Molecular Weight | 580.50 g/mol |
| Exact Mass | 580.14282018 g/mol |
| Topological Polar Surface Area (TPSA) | 245.00 Ų |
| XlogP | -0.30 |
| Atomic LogP (AlogP) | -1.40 |
| H-Bond Acceptor | 15 |
| H-Bond Donor | 9 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of 3-[3,4-Dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxychromen-4-one](https://plantaedb.com/storage/docs/compounds/2023/11/957dbe80-81be-11ee-b02f-23a2a5c2ace3.jpg "2D Structure of 3-[3,4-Dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxychromen-4-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6619 | 66.19% |
| Caco-2 | - | 0.9143 | 91.43% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.7585 | 75.85% |
| OATP2B1 inhibitior | - | 0.5555 | 55.55% |
| OATP1B1 inhibitior | + | 0.9393 | 93.93% |
| OATP1B3 inhibitior | + | 0.9548 | 95.48% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.7867 | 78.67% |
| P-glycoprotein inhibitior | - | 0.5543 | 55.43% |
| P-glycoprotein substrate | - | 0.6370 | 63.70% |
| CYP3A4 substrate | + | 0.6276 | 62.76% |
| CYP2C9 substrate | - | 0.6847 | 68.47% |
| CYP2D6 substrate | - | 0.8618 | 86.18% |
| CYP3A4 inhibition | - | 0.8670 | 86.70% |
| CYP2C9 inhibition | - | 0.8321 | 83.21% |
| CYP2C19 inhibition | - | 0.8296 | 82.96% |
| CYP2D6 inhibition | - | 0.9378 | 93.78% |
| CYP1A2 inhibition | - | 0.8307 | 83.07% |
| CYP2C8 inhibition | + | 0.7955 | 79.55% |
| CYP inhibitory promiscuity | + | 0.5000 | 50.00% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.6061 | 60.61% |
| Eye corrosion | - | 0.9926 | 99.26% |
| Eye irritation | - | 0.8886 | 88.86% |
| Skin irritation | - | 0.8165 | 81.65% |
| Skin corrosion | - | 0.9567 | 95.67% |
| Ames mutagenesis | + | 0.5399 | 53.99% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7760 | 77.60% |
| Micronuclear | + | 0.6733 | 67.33% |
| Hepatotoxicity | - | 0.6625 | 66.25% |
| skin sensitisation | - | 0.9004 | 90.04% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.8934 | 89.34% |
| Acute Oral Toxicity (c) | III | 0.6525 | 65.25% |
| Estrogen receptor binding | + | 0.7686 | 76.86% |
| Androgen receptor binding | + | 0.6304 | 63.04% |
| Thyroid receptor binding | - | 0.5356 | 53.56% |
| Glucocorticoid receptor binding | + | 0.6141 | 61.41% |
| Aromatase binding | - | 0.5075 | 50.75% |
| PPAR gamma | + | 0.7036 | 70.36% |
| Honey bee toxicity | - | 0.7447 | 74.47% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5750 | 57.50% |
| Fish aquatic toxicity | + | 0.8715 | 87.15% |
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 | 99.56% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 99.22% | 91.49% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.38% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 97.02% | 89.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 94.41% | 99.15% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 94.35% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.27% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.88% | 94.73% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.42% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.39% | 85.14% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.00% | 99.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.26% | 97.09% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 87.88% | 86.92% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.21% | 95.56% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 84.35% | 95.78% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 83.83% | 97.36% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 81.08% | 95.64% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.51% | 90.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.22% | 90.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 163037526 |
| LOTUS | LTS0123342 |
| wikiData | Q105255968 |