(E)-3-(4-hydroxy-3-methoxyphenyl)-1-[2-hydroxy-3-methoxy-4-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-one
| Internal ID | 168bbeed-a3a0-41e1-9fab-e5db3ce63ae8 |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides |
| IUPAC Name | (E)-3-(4-hydroxy-3-methoxyphenyl)-1-[2-hydroxy-3-methoxy-4-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H26O11/c1-31-16-9-11(4-7-14(16)26)3-6-13(25)12-5-8-15(22(32-2)18(12)27)33-23-21(30)20(29)19(28)17(10-24)34-23/h3-9,17,19-21,23-24,26-30H,10H2,1-2H3/b6-3+/t17-,19+,20-,21+,23+/m0/s1 |
| InChI Key | LIYUMMBCLLSJKG-GZVBZVIASA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C23H26O11 |
| Molecular Weight | 478.40 g/mol |
| Exact Mass | 478.14751164 g/mol |
| Topological Polar Surface Area (TPSA) | 175.00 Ų |
| XlogP | 1.30 |
| Atomic LogP (AlogP) | 0.19 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of (E)-3-(4-hydroxy-3-methoxyphenyl)-1-[2-hydroxy-3-methoxy-4-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-one](https://plantaedb.com/storage/docs/compounds/2023/11/2d9ca270-8072-11ee-946d-3d4f3fc1bee2.jpg "2D Structure of (E)-3-(4-hydroxy-3-methoxyphenyl)-1-[2-hydroxy-3-methoxy-4-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.6128 | 61.28% |
| Caco-2 | - | 0.8725 | 87.25% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.6192 | 61.92% |
| OATP2B1 inhibitior | - | 0.7020 | 70.20% |
| OATP1B1 inhibitior | + | 0.8951 | 89.51% |
| OATP1B3 inhibitior | + | 0.9697 | 96.97% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.5965 | 59.65% |
| P-glycoprotein inhibitior | - | 0.6179 | 61.79% |
| P-glycoprotein substrate | - | 0.8024 | 80.24% |
| CYP3A4 substrate | + | 0.5767 | 57.67% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8578 | 85.78% |
| CYP3A4 inhibition | - | 0.7213 | 72.13% |
| CYP2C9 inhibition | - | 0.8850 | 88.50% |
| CYP2C19 inhibition | - | 0.8591 | 85.91% |
| CYP2D6 inhibition | - | 0.8824 | 88.24% |
| CYP1A2 inhibition | - | 0.8581 | 85.81% |
| CYP2C8 inhibition | + | 0.7723 | 77.23% |
| CYP inhibitory promiscuity | - | 0.6070 | 60.70% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.7696 | 76.96% |
| Eye corrosion | - | 0.9903 | 99.03% |
| Eye irritation | - | 0.9291 | 92.91% |
| Skin irritation | - | 0.8416 | 84.16% |
| Skin corrosion | - | 0.9580 | 95.80% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5399 | 53.99% |
| Micronuclear | + | 0.5833 | 58.33% |
| Hepatotoxicity | - | 0.8750 | 87.50% |
| skin sensitisation | - | 0.8610 | 86.10% |
| Respiratory toxicity | - | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.6111 | 61.11% |
| Mitochondrial toxicity | - | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.8805 | 88.05% |
| Acute Oral Toxicity (c) | III | 0.7544 | 75.44% |
| Estrogen receptor binding | + | 0.7856 | 78.56% |
| Androgen receptor binding | + | 0.5852 | 58.52% |
| Thyroid receptor binding | + | 0.6144 | 61.44% |
| Glucocorticoid receptor binding | + | 0.5954 | 59.54% |
| Aromatase binding | - | 0.5119 | 51.19% |
| PPAR gamma | + | 0.7146 | 71.46% |
| Honey bee toxicity | - | 0.8466 | 84.66% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6655 | 66.55% |
| Fish aquatic toxicity | + | 0.8604 | 86.04% |
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 | 98.97% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.94% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.61% | 86.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 94.94% | 96.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.10% | 99.17% |
| CHEMBL3194 | P02766 | Transthyretin | 93.06% | 90.71% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.27% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.50% | 95.56% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 87.17% | 95.50% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.20% | 94.73% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 85.65% | 89.62% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.24% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.96% | 97.09% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 163047442 |
| LOTUS | LTS0002257 |
| wikiData | Q105152425 |