2',4',4-Trihydroxy-3',3-methoxychalcone
| Internal ID | 6f6ef9e7-fe97-4c5b-bc18-e0a3182575cb |
| Taxonomy | Phenylpropanoids and polyketides > Linear 1,3-diarylpropanoids > Chalcones and dihydrochalcones > 2-Hydroxychalcones |
| IUPAC Name | (E)-1-(2,4-dihydroxy-3-methoxyphenyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one |
| SMILES (Canonical) | COC1=C(C=CC(=C1)C=CC(=O)C2=C(C(=C(C=C2)O)OC)O)O |
| SMILES (Isomeric) | COC1=C(C=CC(=C1)/C=C/C(=O)C2=C(C(=C(C=C2)O)OC)O)O |
| InChI | InChI=1S/C17H16O6/c1-22-15-9-10(4-7-13(15)19)3-6-12(18)11-5-8-14(20)17(23-2)16(11)21/h3-9,19-21H,1-2H3/b6-3+ |
| InChI Key | ZAVWFOFRECTXEE-ZZXKWVIFSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H16O6 |
| Molecular Weight | 316.30 g/mol |
| Exact Mass | 316.09468823 g/mol |
| Topological Polar Surface Area (TPSA) | 96.20 Ų |
| XlogP | 3.10 |
| Atomic LogP (AlogP) | 2.72 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 5 |
| LMPK12120184 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9784 | 97.84% |
| Caco-2 | + | 0.8882 | 88.82% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.6830 | 68.30% |
| OATP2B1 inhibitior | - | 0.5747 | 57.47% |
| OATP1B1 inhibitior | + | 0.9405 | 94.05% |
| OATP1B3 inhibitior | + | 0.9658 | 96.58% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9838 | 98.38% |
| BSEP inhibitior | - | 0.6392 | 63.92% |
| P-glycoprotein inhibitior | - | 0.7327 | 73.27% |
| P-glycoprotein substrate | - | 0.9368 | 93.68% |
| CYP3A4 substrate | - | 0.5628 | 56.28% |
| CYP2C9 substrate | - | 0.8053 | 80.53% |
| CYP2D6 substrate | - | 0.8356 | 83.56% |
| CYP3A4 inhibition | + | 0.7141 | 71.41% |
| CYP2C9 inhibition | + | 0.6640 | 66.40% |
| CYP2C19 inhibition | + | 0.8098 | 80.98% |
| CYP2D6 inhibition | - | 0.8246 | 82.46% |
| CYP1A2 inhibition | + | 0.8916 | 89.16% |
| CYP2C8 inhibition | + | 0.7840 | 78.40% |
| CYP inhibitory promiscuity | + | 0.8246 | 82.46% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.8205 | 82.05% |
| Carcinogenicity (trinary) | Non-required | 0.6882 | 68.82% |
| Eye corrosion | - | 0.9557 | 95.57% |
| Eye irritation | + | 0.7379 | 73.79% |
| Skin irritation | - | 0.6285 | 62.85% |
| Skin corrosion | - | 0.8726 | 87.26% |
| Ames mutagenesis | - | 0.7300 | 73.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7170 | 71.70% |
| Micronuclear | + | 0.7000 | 70.00% |
| Hepatotoxicity | - | 0.7000 | 70.00% |
| skin sensitisation | - | 0.6278 | 62.78% |
| Respiratory toxicity | - | 0.8667 | 86.67% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | - | 0.7250 | 72.50% |
| Nephrotoxicity | - | 0.8423 | 84.23% |
| Acute Oral Toxicity (c) | III | 0.7249 | 72.49% |
| Estrogen receptor binding | + | 0.9504 | 95.04% |
| Androgen receptor binding | + | 0.7932 | 79.32% |
| Thyroid receptor binding | + | 0.6777 | 67.77% |
| Glucocorticoid receptor binding | + | 0.6582 | 65.82% |
| Aromatase binding | + | 0.7028 | 70.28% |
| PPAR gamma | + | 0.6087 | 60.87% |
| Honey bee toxicity | - | 0.9219 | 92.19% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.9809 | 98.09% |
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 | 97.96% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.60% | 86.33% |
| CHEMBL3194 | P02766 | Transthyretin | 94.56% | 90.71% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 93.19% | 96.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.95% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.79% | 96.09% |
| CHEMBL2535 | P11166 | Glucose transporter | 89.26% | 98.75% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 88.89% | 95.50% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.81% | 90.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.69% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.93% | 94.45% |
| CHEMBL2085 | P14174 | Macrophage migration inhibitory factor | 83.46% | 80.78% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.33% | 89.00% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 83.24% | 89.62% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 83.09% | 99.15% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 15385488 |
| LOTUS | LTS0240757 |
| wikiData | Q76506625 |