(2R,3R)-3,5,7-trihydroxy-8-methoxy-6-(3-methylbut-2-enyl)-2-phenyl-2,3-dihydrochromen-4-one
| Internal ID | 081308c0-c1e4-4f92-a13c-ae2df6979f5f |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavans > 6-prenylated flavans > 6-prenylated flavanones |
| IUPAC Name | (2R,3R)-3,5,7-trihydroxy-8-methoxy-6-(3-methylbut-2-enyl)-2-phenyl-2,3-dihydrochromen-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H22O6/c1-11(2)9-10-13-15(22)14-17(24)18(25)19(12-7-5-4-6-8-12)27-20(14)21(26-3)16(13)23/h4-9,18-19,22-23,25H,10H2,1-3H3/t18-,19+/m0/s1 |
| InChI Key | UQWHUIAIZPLDDZ-RBUKOAKNSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C21H22O6 |
| Molecular Weight | 370.40 g/mol |
| Exact Mass | 370.14163842 g/mol |
| Topological Polar Surface Area (TPSA) | 96.20 Ų |
| XlogP | 4.10 |
| Atomic LogP (AlogP) | 3.29 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9853 | 98.53% |
| Caco-2 | - | 0.5719 | 57.19% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.5455 | 54.55% |
| OATP2B1 inhibitior | - | 0.7176 | 71.76% |
| OATP1B1 inhibitior | + | 0.8039 | 80.39% |
| OATP1B3 inhibitior | + | 0.8673 | 86.73% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.6703 | 67.03% |
| P-glycoprotein inhibitior | + | 0.7081 | 70.81% |
| P-glycoprotein substrate | - | 0.8703 | 87.03% |
| CYP3A4 substrate | + | 0.5431 | 54.31% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7858 | 78.58% |
| CYP3A4 inhibition | - | 0.6679 | 66.79% |
| CYP2C9 inhibition | + | 0.8700 | 87.00% |
| CYP2C19 inhibition | + | 0.9318 | 93.18% |
| CYP2D6 inhibition | + | 0.5347 | 53.47% |
| CYP1A2 inhibition | + | 0.7798 | 77.98% |
| CYP2C8 inhibition | + | 0.5565 | 55.65% |
| CYP inhibitory promiscuity | + | 0.9269 | 92.69% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.6873 | 68.73% |
| Eye corrosion | - | 0.9874 | 98.74% |
| Eye irritation | - | 0.5000 | 50.00% |
| Skin irritation | - | 0.7629 | 76.29% |
| Skin corrosion | - | 0.9459 | 94.59% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7223 | 72.23% |
| Micronuclear | + | 0.5500 | 55.00% |
| Hepatotoxicity | + | 0.6250 | 62.50% |
| skin sensitisation | - | 0.8260 | 82.60% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | - | 0.6563 | 65.63% |
| Acute Oral Toxicity (c) | III | 0.6590 | 65.90% |
| Estrogen receptor binding | + | 0.7808 | 78.08% |
| Androgen receptor binding | + | 0.5426 | 54.26% |
| Thyroid receptor binding | + | 0.5989 | 59.89% |
| Glucocorticoid receptor binding | + | 0.8358 | 83.58% |
| Aromatase binding | - | 0.5646 | 56.46% |
| PPAR gamma | + | 0.8029 | 80.29% |
| Honey bee toxicity | - | 0.8657 | 86.57% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9866 | 98.66% |
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 | 98.47% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 93.79% | 91.49% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.35% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.79% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.58% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.68% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.89% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.21% | 94.45% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.94% | 99.23% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.11% | 96.09% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.38% | 96.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.20% | 99.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 10090538 |
| LOTUS | LTS0106380 |
| wikiData | Q105277553 |