5-Hydroxy-3-(3-hydroxy-4,5-dimethoxyphenyl)-6-methoxy-7-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
| Internal ID | 543fceb4-646e-4a33-b737-80e46e31970f |
| Taxonomy | Phenylpropanoids and polyketides > Isoflavonoids > Isoflavonoid O-glycosides |
| IUPAC Name | 5-hydroxy-3-(3-hydroxy-4,5-dimethoxyphenyl)-6-methoxy-7-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H36O18/c1-41-14-5-10(4-12(32)27(14)42-2)11-8-44-13-6-15(28(43-3)22(36)18(13)19(11)33)46-30-26(40)24(38)21(35)17(48-30)9-45-29-25(39)23(37)20(34)16(7-31)47-29/h4-6,8,16-17,20-21,23-26,29-32,34-40H,7,9H2,1-3H3 |
| InChI Key | MMBFBXQUZNSAAJ-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C30H36O18 |
| Molecular Weight | 684.60 g/mol |
| Exact Mass | 684.19016430 g/mol |
| Topological Polar Surface Area (TPSA) | 273.00 Ų |
| XlogP | -1.40 |
| Atomic LogP (AlogP) | -2.10 |
| H-Bond Acceptor | 18 |
| H-Bond Donor | 9 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
![2D Structure of 5-Hydroxy-3-(3-hydroxy-4,5-dimethoxyphenyl)-6-methoxy-7-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one](https://plantaedb.com/storage/docs/compounds/2023/11/0c018740-8579-11ee-bccf-2bc8a60a2c1a.jpg "2D Structure of 5-Hydroxy-3-(3-hydroxy-4,5-dimethoxyphenyl)-6-methoxy-7-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5613 | 56.13% |
| Caco-2 | - | 0.8869 | 88.69% |
| Blood Brain Barrier | - | 0.8750 | 87.50% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.5797 | 57.97% |
| OATP2B1 inhibitior | - | 0.7136 | 71.36% |
| OATP1B1 inhibitior | + | 0.9110 | 91.10% |
| OATP1B3 inhibitior | + | 0.9642 | 96.42% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.5379 | 53.79% |
| P-glycoprotein inhibitior | - | 0.5000 | 50.00% |
| P-glycoprotein substrate | - | 0.5695 | 56.95% |
| CYP3A4 substrate | + | 0.6527 | 65.27% |
| CYP2C9 substrate | - | 0.8485 | 84.85% |
| CYP2D6 substrate | - | 0.8501 | 85.01% |
| CYP3A4 inhibition | - | 0.9607 | 96.07% |
| CYP2C9 inhibition | - | 0.9318 | 93.18% |
| CYP2C19 inhibition | - | 0.9294 | 92.94% |
| CYP2D6 inhibition | - | 0.9608 | 96.08% |
| CYP1A2 inhibition | - | 0.9319 | 93.19% |
| CYP2C8 inhibition | + | 0.7024 | 70.24% |
| CYP inhibitory promiscuity | - | 0.7425 | 74.25% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6863 | 68.63% |
| Eye corrosion | - | 0.9901 | 99.01% |
| Eye irritation | - | 0.9183 | 91.83% |
| Skin irritation | - | 0.8525 | 85.25% |
| Skin corrosion | - | 0.9638 | 96.38% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6574 | 65.74% |
| Micronuclear | + | 0.6333 | 63.33% |
| Hepatotoxicity | - | 0.6000 | 60.00% |
| skin sensitisation | - | 0.9360 | 93.60% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | - | 0.5625 | 56.25% |
| Nephrotoxicity | - | 0.7315 | 73.15% |
| Acute Oral Toxicity (c) | III | 0.7015 | 70.15% |
| Estrogen receptor binding | + | 0.8177 | 81.77% |
| Androgen receptor binding | - | 0.5210 | 52.10% |
| Thyroid receptor binding | - | 0.5261 | 52.61% |
| Glucocorticoid receptor binding | + | 0.6015 | 60.15% |
| Aromatase binding | + | 0.5873 | 58.73% |
| PPAR gamma | + | 0.6619 | 66.19% |
| Honey bee toxicity | - | 0.7494 | 74.94% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6049 | 60.49% |
| Fish aquatic toxicity | + | 0.7238 | 72.38% |
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 | 99.25% | 91.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 96.09% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 95.82% | 89.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.12% | 96.09% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 94.07% | 92.98% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.79% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.87% | 85.14% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.06% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.50% | 86.33% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 88.06% | 86.92% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 87.81% | 96.21% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 85.23% | 95.64% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.11% | 96.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.03% | 95.56% |
| CHEMBL2085 | P14174 | Macrophage migration inhibitory factor | 80.45% | 80.78% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 80.33% | 95.83% |
| CHEMBL5925 | P22413 | Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 | 80.12% | 92.38% |
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 | 163023109 |
| LOTUS | LTS0179286 |
| wikiData | Q105167495 |