(2R,3R)-2-(4-hydroxyphenyl)-8-methyl-3,4-dihydro-2H-chromene-3,7-diol
| Internal ID | d70687a5-0fdd-465c-9d73-d4d19a512443 |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavans > Flavan-3-ols |
| IUPAC Name | (2R,3R)-2-(4-hydroxyphenyl)-8-methyl-3,4-dihydro-2H-chromene-3,7-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H16O4/c1-9-13(18)7-4-11-8-14(19)16(20-15(9)11)10-2-5-12(17)6-3-10/h2-7,14,16-19H,8H2,1H3/t14-,16-/m1/s1 |
| InChI Key | DJBYVXLAIRAFTK-GDBMZVCRSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H16O4 |
| Molecular Weight | 272.29 g/mol |
| Exact Mass | 272.10485899 g/mol |
| Topological Polar Surface Area (TPSA) | 69.90 Ų |
| XlogP | 2.50 |
| Atomic LogP (AlogP) | 2.44 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9763 | 97.63% |
| Caco-2 | - | 0.5153 | 51.53% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.8000 | 80.00% |
| Subcellular localzation | Mitochondria | 0.6860 | 68.60% |
| OATP2B1 inhibitior | - | 0.7238 | 72.38% |
| OATP1B1 inhibitior | + | 0.7645 | 76.45% |
| OATP1B3 inhibitior | + | 0.9487 | 94.87% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.6910 | 69.10% |
| P-glycoprotein inhibitior | - | 0.9098 | 90.98% |
| P-glycoprotein substrate | - | 0.8591 | 85.91% |
| CYP3A4 substrate | + | 0.5134 | 51.34% |
| CYP2C9 substrate | - | 0.7786 | 77.86% |
| CYP2D6 substrate | + | 0.5594 | 55.94% |
| CYP3A4 inhibition | - | 0.8999 | 89.99% |
| CYP2C9 inhibition | + | 0.5901 | 59.01% |
| CYP2C19 inhibition | - | 0.6114 | 61.14% |
| CYP2D6 inhibition | - | 0.9208 | 92.08% |
| CYP1A2 inhibition | + | 0.5826 | 58.26% |
| CYP2C8 inhibition | - | 0.6477 | 64.77% |
| CYP inhibitory promiscuity | - | 0.5141 | 51.41% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.5078 | 50.78% |
| Eye corrosion | - | 0.9913 | 99.13% |
| Eye irritation | + | 0.6124 | 61.24% |
| Skin irritation | - | 0.6033 | 60.33% |
| Skin corrosion | - | 0.9321 | 93.21% |
| Ames mutagenesis | - | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6853 | 68.53% |
| Micronuclear | + | 0.7300 | 73.00% |
| Hepatotoxicity | - | 0.5750 | 57.50% |
| skin sensitisation | - | 0.8348 | 83.48% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.5500 | 55.00% |
| Nephrotoxicity | - | 0.7624 | 76.24% |
| Acute Oral Toxicity (c) | III | 0.5477 | 54.77% |
| Estrogen receptor binding | + | 0.5740 | 57.40% |
| Androgen receptor binding | + | 0.6075 | 60.75% |
| Thyroid receptor binding | + | 0.6585 | 65.85% |
| Glucocorticoid receptor binding | + | 0.5771 | 57.71% |
| Aromatase binding | + | 0.6229 | 62.29% |
| PPAR gamma | - | 0.5000 | 50.00% |
| Honey bee toxicity | - | 0.9365 | 93.65% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.7482 | 74.82% |
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 | 98.11% | 91.49% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 95.79% | 98.35% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.87% | 91.11% |
| CHEMBL2041 | P07949 | Tyrosine-protein kinase receptor RET | 92.23% | 91.79% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.54% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.21% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.19% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.17% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.21% | 94.73% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.16% | 95.89% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 82.91% | 99.15% |
| CHEMBL3438 | Q05513 | Protein kinase C zeta | 81.97% | 88.48% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.56% | 99.23% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 16079897 |
| LOTUS | LTS0123940 |
| wikiData | Q105271075 |