3-(4-methoxyphenyl)-7,8-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]chromen-4-one
| Internal ID | db1c638f-7873-4f68-ba04-292a96b22321 |
| Taxonomy | Phenylpropanoids and polyketides > Isoflavonoids > Isoflavonoid O-glycosides |
| IUPAC Name | 3-(4-methoxyphenyl)-7,8-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]chromen-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H32O15/c1-38-12-4-2-11(3-5-12)14-10-39-25-13(18(14)31)6-7-15(40-27-23(36)21(34)19(32)16(8-29)41-27)26(25)43-28-24(37)22(35)20(33)17(9-30)42-28/h2-7,10,16-17,19-24,27-30,32-37H,8-9H2,1H3/t16-,17-,19-,20-,21+,22+,23-,24-,27-,28+/m1/s1 |
| InChI Key | PKLGFROCMKMKKL-SGQGNNBUSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C28H32O15 |
| Molecular Weight | 608.50 g/mol |
| Exact Mass | 608.17412031 g/mol |
| Topological Polar Surface Area (TPSA) | 234.00 Ų |
| XlogP | -1.20 |
| Atomic LogP (AlogP) | -2.17 |
| H-Bond Acceptor | 15 |
| H-Bond Donor | 8 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of 3-(4-methoxyphenyl)-7,8-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]chromen-4-one](https://plantaedb.com/storage/docs/compounds/2023/11/d76d52d0-8566-11ee-8b31-6b79c9405583.jpg "2D Structure of 3-(4-methoxyphenyl)-7,8-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]chromen-4-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5457 | 54.57% |
| Caco-2 | - | 0.9025 | 90.25% |
| Blood Brain Barrier | - | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.5961 | 59.61% |
| OATP2B1 inhibitior | - | 0.8388 | 83.88% |
| OATP1B1 inhibitior | + | 0.9222 | 92.22% |
| OATP1B3 inhibitior | + | 0.9786 | 97.86% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.6106 | 61.06% |
| P-glycoprotein inhibitior | - | 0.5086 | 50.86% |
| P-glycoprotein substrate | - | 0.8664 | 86.64% |
| CYP3A4 substrate | + | 0.6406 | 64.06% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8291 | 82.91% |
| CYP3A4 inhibition | - | 0.9437 | 94.37% |
| CYP2C9 inhibition | - | 0.9060 | 90.60% |
| CYP2C19 inhibition | - | 0.8926 | 89.26% |
| CYP2D6 inhibition | - | 0.9515 | 95.15% |
| CYP1A2 inhibition | - | 0.9150 | 91.50% |
| CYP2C8 inhibition | + | 0.5652 | 56.52% |
| CYP inhibitory promiscuity | - | 0.7142 | 71.42% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6642 | 66.42% |
| Eye corrosion | - | 0.9901 | 99.01% |
| Eye irritation | - | 0.9116 | 91.16% |
| Skin irritation | - | 0.8320 | 83.20% |
| Skin corrosion | - | 0.9606 | 96.06% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7025 | 70.25% |
| Micronuclear | + | 0.6533 | 65.33% |
| Hepatotoxicity | - | 0.5073 | 50.73% |
| skin sensitisation | - | 0.9324 | 93.24% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | - | 0.5000 | 50.00% |
| Nephrotoxicity | - | 0.6096 | 60.96% |
| Acute Oral Toxicity (c) | III | 0.6678 | 66.78% |
| Estrogen receptor binding | + | 0.8393 | 83.93% |
| Androgen receptor binding | + | 0.6773 | 67.73% |
| Thyroid receptor binding | + | 0.5298 | 52.98% |
| Glucocorticoid receptor binding | + | 0.6010 | 60.10% |
| Aromatase binding | + | 0.5734 | 57.34% |
| PPAR gamma | + | 0.6748 | 67.48% |
| Honey bee toxicity | - | 0.8451 | 84.51% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.6749 | 67.49% |
| Fish aquatic toxicity | + | 0.6698 | 66.98% |
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 |
|---|---|---|---|---|
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 96.27% | 94.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.84% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.02% | 91.11% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 94.83% | 86.92% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.91% | 96.09% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 91.53% | 93.31% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.48% | 95.56% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 89.82% | 92.98% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.07% | 99.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.18% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.78% | 86.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.47% | 85.14% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.58% | 96.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.44% | 97.09% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.23% | 95.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 11376977 |
| LOTUS | LTS0169978 |
| wikiData | Q105210479 |