3-[3-[(2R)-2,3-dihydroxy-3-methylbutyl]-2,4-dihydroxyphenyl]-5,7-dihydroxychromen-4-one
| Internal ID | a7f8dd00-7c13-4475-a07d-9edcb0903695 |
| Taxonomy | Phenylpropanoids and polyketides > Isoflavonoids > Isoflav-2-enes > Isoflavones |
| IUPAC Name | 3-[3-[(2R)-2,3-dihydroxy-3-methylbutyl]-2,4-dihydroxyphenyl]-5,7-dihydroxychromen-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H20O8/c1-20(2,27)16(24)7-11-13(22)4-3-10(18(11)25)12-8-28-15-6-9(21)5-14(23)17(15)19(12)26/h3-6,8,16,21-25,27H,7H2,1-2H3/t16-/m1/s1 |
| InChI Key | YYSWMBYNNFFLBX-MRXNPFEDSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C20H20O8 |
| Molecular Weight | 388.40 g/mol |
| Exact Mass | 388.11581759 g/mol |
| Topological Polar Surface Area (TPSA) | 148.00 Ų |
| XlogP | 1.90 |
| Atomic LogP (AlogP) | 1.96 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 3-[3-[(2R)-2,3-dihydroxy-3-methylbutyl]-2,4-dihydroxyphenyl]-5,7-dihydroxychromen-4-one](https://plantaedb.com/storage/docs/compounds/2023/11/3-3-2r-23-dihydroxy-3-methylbutyl-24-dihydroxyphenyl-57-dihydroxychromen-4-one.jpg "2D Structure of 3-[3-[(2R)-2,3-dihydroxy-3-methylbutyl]-2,4-dihydroxyphenyl]-5,7-dihydroxychromen-4-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9692 | 96.92% |
| Caco-2 | - | 0.6161 | 61.61% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.6641 | 66.41% |
| OATP2B1 inhibitior | + | 0.5821 | 58.21% |
| OATP1B1 inhibitior | + | 0.8321 | 83.21% |
| OATP1B3 inhibitior | + | 0.9526 | 95.26% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.6177 | 61.77% |
| P-glycoprotein inhibitior | - | 0.7260 | 72.60% |
| P-glycoprotein substrate | - | 0.6939 | 69.39% |
| CYP3A4 substrate | + | 0.5897 | 58.97% |
| CYP2C9 substrate | - | 0.5894 | 58.94% |
| CYP2D6 substrate | - | 0.8279 | 82.79% |
| CYP3A4 inhibition | - | 0.7036 | 70.36% |
| CYP2C9 inhibition | - | 0.8662 | 86.62% |
| CYP2C19 inhibition | - | 0.8386 | 83.86% |
| CYP2D6 inhibition | - | 0.9075 | 90.75% |
| CYP1A2 inhibition | - | 0.6931 | 69.31% |
| CYP2C8 inhibition | + | 0.6027 | 60.27% |
| CYP inhibitory promiscuity | - | 0.8542 | 85.42% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6751 | 67.51% |
| Eye corrosion | - | 0.9914 | 99.14% |
| Eye irritation | - | 0.7083 | 70.83% |
| Skin irritation | - | 0.7291 | 72.91% |
| Skin corrosion | - | 0.8941 | 89.41% |
| Ames mutagenesis | - | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5665 | 56.65% |
| Micronuclear | + | 0.5259 | 52.59% |
| Hepatotoxicity | + | 0.5750 | 57.50% |
| skin sensitisation | - | 0.8062 | 80.62% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | - | 0.6486 | 64.86% |
| Acute Oral Toxicity (c) | III | 0.5794 | 57.94% |
| Estrogen receptor binding | + | 0.8966 | 89.66% |
| Androgen receptor binding | + | 0.7978 | 79.78% |
| Thyroid receptor binding | + | 0.7293 | 72.93% |
| Glucocorticoid receptor binding | + | 0.8789 | 87.89% |
| Aromatase binding | + | 0.7552 | 75.52% |
| PPAR gamma | + | 0.8808 | 88.08% |
| Honey bee toxicity | - | 0.8228 | 82.28% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9339 | 93.39% |
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 | 99.26% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.15% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.34% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.60% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.90% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.34% | 86.33% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 90.69% | 91.49% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 89.48% | 99.15% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 89.21% | 96.12% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.28% | 99.17% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.33% | 90.00% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 83.84% | 93.65% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 81.27% | 100.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.79% | 94.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162954645 |
| LOTUS | LTS0067594 |
| wikiData | Q105368896 |