2-[3,5-dimethoxy-4-[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]-5,7-dihydroxychromen-4-one
| Internal ID | 2b36af59-23d5-445a-95e9-469b7e6a733a |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides |
| IUPAC Name | 2-[3,5-dimethoxy-4-[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]-5,7-dihydroxychromen-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H24O11/c1-9-19(27)20(28)21(29)23(32-9)34-22-16(30-2)4-10(5-17(22)31-3)14-8-13(26)18-12(25)6-11(24)7-15(18)33-14/h4-9,19-21,23-25,27-29H,1-3H3/t9-,19-,20+,21+,23?/m0/s1 |
| InChI Key | PVSVKHXQOGWJKQ-BYPVLZDZSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H24O11 |
| Molecular Weight | 476.40 g/mol |
| Exact Mass | 476.13186158 g/mol |
| Topological Polar Surface Area (TPSA) | 164.00 Ų |
| XlogP | 1.30 |
| Atomic LogP (AlogP) | 1.09 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of 2-[3,5-dimethoxy-4-[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]-5,7-dihydroxychromen-4-one](https://plantaedb.com/storage/docs/compounds/2023/11/f3701780-854e-11ee-aca1-a147d2cbb045.jpg "2D Structure of 2-[3,5-dimethoxy-4-[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]-5,7-dihydroxychromen-4-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7908 | 79.08% |
| Caco-2 | - | 0.7436 | 74.36% |
| Blood Brain Barrier | - | 0.8750 | 87.50% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.6385 | 63.85% |
| OATP2B1 inhibitior | - | 0.7066 | 70.66% |
| OATP1B1 inhibitior | + | 0.9342 | 93.42% |
| OATP1B3 inhibitior | + | 0.8712 | 87.12% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.6579 | 65.79% |
| P-glycoprotein inhibitior | + | 0.6616 | 66.16% |
| P-glycoprotein substrate | - | 0.5658 | 56.58% |
| CYP3A4 substrate | + | 0.5914 | 59.14% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8527 | 85.27% |
| CYP3A4 inhibition | - | 0.7793 | 77.93% |
| CYP2C9 inhibition | - | 0.9748 | 97.48% |
| CYP2C19 inhibition | - | 0.9206 | 92.06% |
| CYP2D6 inhibition | - | 0.9240 | 92.40% |
| CYP1A2 inhibition | - | 0.7894 | 78.94% |
| CYP2C8 inhibition | + | 0.7349 | 73.49% |
| CYP inhibitory promiscuity | - | 0.6067 | 60.67% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.5397 | 53.97% |
| Eye corrosion | - | 0.9858 | 98.58% |
| Eye irritation | - | 0.9303 | 93.03% |
| Skin irritation | - | 0.7365 | 73.65% |
| Skin corrosion | - | 0.9558 | 95.58% |
| Ames mutagenesis | - | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5000 | 50.00% |
| Micronuclear | + | 0.8800 | 88.00% |
| Hepatotoxicity | - | 0.7500 | 75.00% |
| skin sensitisation | - | 0.9317 | 93.17% |
| Respiratory toxicity | - | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.8162 | 81.62% |
| Acute Oral Toxicity (c) | II | 0.4554 | 45.54% |
| Estrogen receptor binding | + | 0.8268 | 82.68% |
| Androgen receptor binding | + | 0.5645 | 56.45% |
| Thyroid receptor binding | + | 0.6596 | 65.96% |
| Glucocorticoid receptor binding | + | 0.7746 | 77.46% |
| Aromatase binding | + | 0.6014 | 60.14% |
| PPAR gamma | + | 0.7708 | 77.08% |
| Honey bee toxicity | - | 0.7069 | 70.69% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.5749 | 57.49% |
| Fish aquatic toxicity | + | 0.9209 | 92.09% |
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 | 98.74% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 97.43% | 89.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 96.40% | 94.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 93.36% | 91.49% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.70% | 85.14% |
| CHEMBL3194 | P02766 | Transthyretin | 92.52% | 90.71% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.59% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.51% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.35% | 95.56% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 89.08% | 97.36% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.96% | 90.71% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.15% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.23% | 96.09% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 84.01% | 99.15% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.91% | 94.73% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.72% | 99.23% |
| CHEMBL4306 | P22460 | Voltage-gated potassium channel subunit Kv1.5 | 81.18% | 94.03% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 80.74% | 95.78% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163112438 |
| LOTUS | LTS0039772 |
| wikiData | Q105215585 |