3-(3,4-dimethoxyphenyl)-6-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
| Internal ID | 1901fdbf-d472-496e-af33-c1b6b3e6b58f |
| Taxonomy | Phenylpropanoids and polyketides > Isoflavonoids > Isoflavonoid O-glycosides |
| IUPAC Name | 3-(3,4-dimethoxyphenyl)-6-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H26O11/c1-30-14-5-4-11(6-16(14)31-2)13-10-33-15-8-18(17(32-3)7-12(15)20(13)26)34-24-23(29)22(28)21(27)19(9-25)35-24/h4-8,10,19,21-25,27-29H,9H2,1-3H3/t19-,21-,22+,23-,24-/m1/s1 |
| InChI Key | PMHWEGVKSVMZAG-PFKOEMKTSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C24H26O11 |
| Molecular Weight | 490.50 g/mol |
| Exact Mass | 490.14751164 g/mol |
| Topological Polar Surface Area (TPSA) | 153.00 Ų |
| XlogP | 0.90 |
| Atomic LogP (AlogP) | 0.66 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 7 |
| 3',4',6-TRIMETHOXYISOFLAVONE-7-O-beta-D-GLUCOPYRANOSIDE |
| 3-(3,4-dimethoxyphenyl)-6-methoxy-7-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yloxy)-4H-chromen-4-one |
![2D Structure of 3-(3,4-dimethoxyphenyl)-6-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one](https://plantaedb.com/storage/docs/compounds/2023/11/346-trimethoxyisoflavone-7-o-beta-d-glucopyranoside.jpg "2D Structure of 3-(3,4-dimethoxyphenyl)-6-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5088 | 50.88% |
| Caco-2 | - | 0.8163 | 81.63% |
| Blood Brain Barrier | - | 0.8750 | 87.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.6030 | 60.30% |
| OATP2B1 inhibitior | - | 0.8439 | 84.39% |
| OATP1B1 inhibitior | + | 0.9288 | 92.88% |
| OATP1B3 inhibitior | + | 0.9480 | 94.80% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.7788 | 77.88% |
| P-glycoprotein inhibitior | + | 0.6083 | 60.83% |
| P-glycoprotein substrate | - | 0.7111 | 71.11% |
| CYP3A4 substrate | + | 0.6187 | 61.87% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8291 | 82.91% |
| CYP3A4 inhibition | - | 0.9371 | 93.71% |
| CYP2C9 inhibition | - | 0.9410 | 94.10% |
| CYP2C19 inhibition | - | 0.9438 | 94.38% |
| CYP2D6 inhibition | - | 0.9518 | 95.18% |
| CYP1A2 inhibition | - | 0.9134 | 91.34% |
| CYP2C8 inhibition | + | 0.5614 | 56.14% |
| CYP inhibitory promiscuity | - | 0.7474 | 74.74% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.7050 | 70.50% |
| Eye corrosion | - | 0.9899 | 98.99% |
| Eye irritation | - | 0.9276 | 92.76% |
| Skin irritation | - | 0.8406 | 84.06% |
| Skin corrosion | - | 0.9638 | 96.38% |
| Ames mutagenesis | - | 0.5937 | 59.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4488 | 44.88% |
| Micronuclear | + | 0.6433 | 64.33% |
| Hepatotoxicity | - | 0.5798 | 57.98% |
| skin sensitisation | - | 0.9409 | 94.09% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | - | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.7868 | 78.68% |
| Acute Oral Toxicity (c) | III | 0.6685 | 66.85% |
| Estrogen receptor binding | + | 0.8469 | 84.69% |
| Androgen receptor binding | + | 0.6348 | 63.48% |
| Thyroid receptor binding | + | 0.5622 | 56.22% |
| Glucocorticoid receptor binding | + | 0.7439 | 74.39% |
| Aromatase binding | - | 0.4837 | 48.37% |
| PPAR gamma | + | 0.7157 | 71.57% |
| Honey bee toxicity | - | 0.7913 | 79.13% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6149 | 61.49% |
| Fish aquatic toxicity | + | 0.7605 | 76.05% |
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 | 97.86% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.32% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.13% | 96.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 93.89% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.49% | 89.00% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 92.62% | 96.21% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.19% | 85.14% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 90.90% | 86.92% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 90.85% | 92.98% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.70% | 86.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 89.27% | 96.00% |
| CHEMBL5925 | P22413 | Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 | 89.07% | 92.38% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.03% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.58% | 95.56% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 85.56% | 95.78% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.59% | 94.75% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 83.13% | 92.94% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.37% | 95.89% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 80.25% | 95.83% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 74765373 |
| LOTUS | LTS0130177 |
| wikiData | Q105211473 |