2'-Hydroxy-3',4',6'-trimethoxydihydrochalcone
| Internal ID | 8607cbd0-9340-4213-96f6-d52e95c2d53c |
| Taxonomy | Phenylpropanoids and polyketides > Linear 1,3-diarylpropanoids > Chalcones and dihydrochalcones > 2-Hydroxy-dihydrochalcones |
| IUPAC Name | 1-(2-hydroxy-3,4,6-trimethoxyphenyl)-3-phenylpropan-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H20O5/c1-21-14-11-15(22-2)18(23-3)17(20)16(14)13(19)10-9-12-7-5-4-6-8-12/h4-8,11,20H,9-10H2,1-3H3 |
| InChI Key | NFGKDMWKUSDLNS-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C18H20O5 |
| Molecular Weight | 316.30 g/mol |
| Exact Mass | 316.13107373 g/mol |
| Topological Polar Surface Area (TPSA) | 65.00 Ų |
| XlogP | 3.60 |
| Atomic LogP (AlogP) | 3.23 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 7 |
| CHEBI:184635 |
| LMPK12120558 |
| AKOS040763423 |
| 1222818-87-2 |
| 1-(2-hydroxy-3,4,6-trimethoxyphenyl)-3-phenylpropan-1-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9704 | 97.04% |
| Caco-2 | + | 0.9169 | 91.69% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.9240 | 92.40% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8498 | 84.98% |
| OATP1B3 inhibitior | + | 0.9370 | 93.70% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.7133 | 71.33% |
| P-glycoprotein inhibitior | + | 0.7238 | 72.38% |
| P-glycoprotein substrate | - | 0.7570 | 75.70% |
| CYP3A4 substrate | - | 0.5163 | 51.63% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7565 | 75.65% |
| CYP3A4 inhibition | - | 0.7214 | 72.14% |
| CYP2C9 inhibition | - | 0.7602 | 76.02% |
| CYP2C19 inhibition | + | 0.9039 | 90.39% |
| CYP2D6 inhibition | - | 0.7490 | 74.90% |
| CYP1A2 inhibition | + | 0.8128 | 81.28% |
| CYP2C8 inhibition | + | 0.8714 | 87.14% |
| CYP inhibitory promiscuity | + | 0.5240 | 52.40% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7454 | 74.54% |
| Carcinogenicity (trinary) | Non-required | 0.6821 | 68.21% |
| Eye corrosion | - | 0.9722 | 97.22% |
| Eye irritation | + | 0.6111 | 61.11% |
| Skin irritation | - | 0.7828 | 78.28% |
| Skin corrosion | - | 0.9659 | 96.59% |
| Ames mutagenesis | - | 0.7400 | 74.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4039 | 40.39% |
| Micronuclear | - | 0.6708 | 67.08% |
| Hepatotoxicity | - | 0.5805 | 58.05% |
| skin sensitisation | - | 0.9264 | 92.64% |
| Respiratory toxicity | - | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.5667 | 56.67% |
| Mitochondrial toxicity | - | 0.7000 | 70.00% |
| Nephrotoxicity | - | 0.8969 | 89.69% |
| Acute Oral Toxicity (c) | III | 0.7033 | 70.33% |
| Estrogen receptor binding | + | 0.8365 | 83.65% |
| Androgen receptor binding | - | 0.5416 | 54.16% |
| Thyroid receptor binding | + | 0.5445 | 54.45% |
| Glucocorticoid receptor binding | + | 0.6361 | 63.61% |
| Aromatase binding | - | 0.6783 | 67.83% |
| PPAR gamma | + | 0.5987 | 59.87% |
| Honey bee toxicity | - | 0.9288 | 92.88% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.6004 | 60.04% |
| Fish aquatic toxicity | + | 0.8719 | 87.19% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.70% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.88% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.88% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.91% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.66% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.30% | 95.56% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 92.12% | 95.50% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 91.22% | 90.20% |
| CHEMBL2535 | P11166 | Glucose transporter | 87.49% | 98.75% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.73% | 90.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.19% | 94.73% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.51% | 96.00% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 80.43% | 92.67% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 80.21% | 94.62% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 42607715 |
| LOTUS | LTS0091870 |
| wikiData | Q105151310 |