[2,6-dihydroxy-4-methoxy-3-[(E)-3-phenylprop-2-enoyl]phenyl] (2R)-2-methylbutanoate
| Internal ID | 5196efaf-747d-4a61-8f9f-8365cb59d114 |
| Taxonomy | Phenylpropanoids and polyketides > Linear 1,3-diarylpropanoids > Chalcones and dihydrochalcones > 2-Hydroxychalcones |
| IUPAC Name | [2,6-dihydroxy-4-methoxy-3-[(E)-3-phenylprop-2-enoyl]phenyl] (2R)-2-methylbutanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H22O6/c1-4-13(2)21(25)27-20-16(23)12-17(26-3)18(19(20)24)15(22)11-10-14-8-6-5-7-9-14/h5-13,23-24H,4H2,1-3H3/b11-10+/t13-/m1/s1 |
| InChI Key | ZYWRDXVAUPKYLO-OCHBPSSRSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H22O6 |
| Molecular Weight | 370.40 g/mol |
| Exact Mass | 370.14163842 g/mol |
| Topological Polar Surface Area (TPSA) | 93.10 Ų |
| XlogP | 4.70 |
| Atomic LogP (AlogP) | 3.95 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of [2,6-dihydroxy-4-methoxy-3-[(E)-3-phenylprop-2-enoyl]phenyl] (2R)-2-methylbutanoate](https://plantaedb.com/storage/docs/compounds/2023/11/26-dihydroxy-4-methoxy-3-e-3-phenylprop-2-enoylphenyl-2r-2-methylbutanoate.jpg "2D Structure of [2,6-dihydroxy-4-methoxy-3-[(E)-3-phenylprop-2-enoyl]phenyl] (2R)-2-methylbutanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9569 | 95.69% |
| Caco-2 | + | 0.5416 | 54.16% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.7042 | 70.42% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7994 | 79.94% |
| OATP1B3 inhibitior | - | 0.2243 | 22.43% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.8008 | 80.08% |
| P-glycoprotein inhibitior | + | 0.7438 | 74.38% |
| P-glycoprotein substrate | - | 0.7367 | 73.67% |
| CYP3A4 substrate | - | 0.5000 | 50.00% |
| CYP2C9 substrate | - | 0.7816 | 78.16% |
| CYP2D6 substrate | - | 0.8753 | 87.53% |
| CYP3A4 inhibition | - | 0.7063 | 70.63% |
| CYP2C9 inhibition | + | 0.5558 | 55.58% |
| CYP2C19 inhibition | - | 0.6693 | 66.93% |
| CYP2D6 inhibition | - | 0.7829 | 78.29% |
| CYP1A2 inhibition | - | 0.5983 | 59.83% |
| CYP2C8 inhibition | + | 0.7208 | 72.08% |
| CYP inhibitory promiscuity | - | 0.5615 | 56.15% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.7841 | 78.41% |
| Carcinogenicity (trinary) | Non-required | 0.6327 | 63.27% |
| Eye corrosion | - | 0.9893 | 98.93% |
| Eye irritation | - | 0.7558 | 75.58% |
| Skin irritation | - | 0.8621 | 86.21% |
| Skin corrosion | - | 0.9325 | 93.25% |
| Ames mutagenesis | - | 0.7300 | 73.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5687 | 56.87% |
| Micronuclear | + | 0.6100 | 61.00% |
| Hepatotoxicity | + | 0.5075 | 50.75% |
| skin sensitisation | - | 0.7858 | 78.58% |
| Respiratory toxicity | - | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.5947 | 59.47% |
| Mitochondrial toxicity | - | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.9300 | 93.00% |
| Acute Oral Toxicity (c) | III | 0.6152 | 61.52% |
| Estrogen receptor binding | + | 0.8076 | 80.76% |
| Androgen receptor binding | + | 0.7784 | 77.84% |
| Thyroid receptor binding | + | 0.5509 | 55.09% |
| Glucocorticoid receptor binding | + | 0.7256 | 72.56% |
| Aromatase binding | + | 0.6003 | 60.03% |
| PPAR gamma | + | 0.7022 | 70.22% |
| Honey bee toxicity | - | 0.8339 | 83.39% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5455 | 54.55% |
| Fish aquatic toxicity | + | 0.9973 | 99.73% |
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 | 98.03% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.60% | 96.09% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 96.16% | 96.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.66% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.00% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.88% | 95.56% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 91.30% | 95.50% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.57% | 99.17% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 86.57% | 100.00% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 85.54% | 90.20% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.42% | 98.75% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 84.16% | 93.99% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 82.74% | 91.71% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 82.37% | 89.62% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.90% | 89.00% |
| CHEMBL3194 | P02766 | Transthyretin | 81.63% | 90.71% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.25% | 94.73% |
| CHEMBL2002 | P12268 | Inosine-5'-monophosphate dehydrogenase 2 | 81.16% | 98.21% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.71% | 90.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163189528 |
| LOTUS | LTS0137026 |
| wikiData | Q105386488 |