2-(3,4-dihydroxyphenyl)-8-(3-methylbut-2-enyl)-3,4-dihydro-2H-chromene-3,5,7-triol
| Internal ID | 1ae9ecea-7d91-45ce-8aed-c207937aa4fe |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavans > Catechins |
| IUPAC Name | 2-(3,4-dihydroxyphenyl)-8-(3-methylbut-2-enyl)-3,4-dihydro-2H-chromene-3,5,7-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H22O6/c1-10(2)3-5-12-15(22)9-16(23)13-8-18(25)19(26-20(12)13)11-4-6-14(21)17(24)7-11/h3-4,6-7,9,18-19,21-25H,5,8H2,1-2H3 |
| InChI Key | SOSNZGAHBIGOGO-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H22O6 |
| Molecular Weight | 358.40 g/mol |
| Exact Mass | 358.14163842 g/mol |
| Topological Polar Surface Area (TPSA) | 110.00 Ų |
| XlogP | 2.30 |
| Atomic LogP (AlogP) | 3.05 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9747 | 97.47% |
| Caco-2 | - | 0.5567 | 55.67% |
| Blood Brain Barrier | - | 0.5379 | 53.79% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.5935 | 59.35% |
| OATP2B1 inhibitior | - | 0.5725 | 57.25% |
| OATP1B1 inhibitior | + | 0.9126 | 91.26% |
| OATP1B3 inhibitior | + | 0.9740 | 97.40% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.5157 | 51.57% |
| P-glycoprotein inhibitior | - | 0.6688 | 66.88% |
| P-glycoprotein substrate | - | 0.7774 | 77.74% |
| CYP3A4 substrate | + | 0.5077 | 50.77% |
| CYP2C9 substrate | - | 0.7919 | 79.19% |
| CYP2D6 substrate | + | 0.4552 | 45.52% |
| CYP3A4 inhibition | - | 0.7813 | 78.13% |
| CYP2C9 inhibition | - | 0.5250 | 52.50% |
| CYP2C19 inhibition | + | 0.5319 | 53.19% |
| CYP2D6 inhibition | - | 0.7636 | 76.36% |
| CYP1A2 inhibition | - | 0.6097 | 60.97% |
| CYP2C8 inhibition | - | 0.6587 | 65.87% |
| CYP inhibitory promiscuity | + | 0.5675 | 56.75% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6968 | 69.68% |
| Eye corrosion | - | 0.9897 | 98.97% |
| Eye irritation | - | 0.5336 | 53.36% |
| Skin irritation | - | 0.7569 | 75.69% |
| Skin corrosion | - | 0.9076 | 90.76% |
| Ames mutagenesis | + | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3946 | 39.46% |
| Micronuclear | - | 0.5000 | 50.00% |
| Hepatotoxicity | - | 0.7625 | 76.25% |
| skin sensitisation | - | 0.7249 | 72.49% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | - | 0.7913 | 79.13% |
| Acute Oral Toxicity (c) | III | 0.4815 | 48.15% |
| Estrogen receptor binding | + | 0.7757 | 77.57% |
| Androgen receptor binding | + | 0.7633 | 76.33% |
| Thyroid receptor binding | + | 0.6530 | 65.30% |
| Glucocorticoid receptor binding | + | 0.7016 | 70.16% |
| Aromatase binding | - | 0.5123 | 51.23% |
| PPAR gamma | + | 0.8047 | 80.47% |
| Honey bee toxicity | - | 0.8344 | 83.44% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9852 | 98.52% |
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 |
|---|---|---|---|---|
| CHEMBL1951 | P21397 | Monoamine oxidase A | 99.66% | 91.49% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.56% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 95.05% | 94.73% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.35% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.40% | 85.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.78% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.34% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.56% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.22% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.86% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.61% | 95.89% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 81.45% | 96.37% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.23% | 89.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 73813323 |
| LOTUS | LTS0254852 |
| wikiData | Q105257161 |