1-[2,4,6-Trihydroxy-3-(3-methyl-2-butenyl)phenyl]-3-(4-hydroxyphenyl)-1-propanone
| Internal ID | 213004c5-937d-4fbe-a087-7598cae6d308 |
| Taxonomy | Phenylpropanoids and polyketides > Linear 1,3-diarylpropanoids > Chalcones and dihydrochalcones > 2-Hydroxy-dihydrochalcones |
| IUPAC Name | 3-(4-hydroxyphenyl)-1-[2,4,6-trihydroxy-3-(3-methylbut-2-enyl)phenyl]propan-1-one |
| SMILES (Canonical) | CC(=CCC1=C(C(=C(C=C1O)O)C(=O)CCC2=CC=C(C=C2)O)O)C |
| SMILES (Isomeric) | CC(=CCC1=C(C(=C(C=C1O)O)C(=O)CCC2=CC=C(C=C2)O)O)C |
| InChI | InChI=1S/C20H22O5/c1-12(2)3-9-15-17(23)11-18(24)19(20(15)25)16(22)10-6-13-4-7-14(21)8-5-13/h3-5,7-8,11,21,23-25H,6,9-10H2,1-2H3 |
| InChI Key | QLJIAZMTIULFGW-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H22O5 |
| Molecular Weight | 342.40 g/mol |
| Exact Mass | 342.14672380 g/mol |
| Topological Polar Surface Area (TPSA) | 98.00 Ų |
| XlogP | 4.60 |
| Atomic LogP (AlogP) | 3.83 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 6 |
| QLJIAZMTIULFGW-UHFFFAOYSA-N |
| 1-[2,4,6-trihydroxy-3-(3-methyl-2-butenyl)phenyl]-3-(4-hydroxyphenyl)-1-propanone |
![2D Structure of 1-[2,4,6-Trihydroxy-3-(3-methyl-2-butenyl)phenyl]-3-(4-hydroxyphenyl)-1-propanone](https://plantaedb.com/storage/docs/compounds/2023/07/1-246-trihydroxy-3-3-methyl-2-butenylphenyl-3-4-hydroxyphenyl-1-propanone.jpg "2D Structure of 1-[2,4,6-Trihydroxy-3-(3-methyl-2-butenyl)phenyl]-3-(4-hydroxyphenyl)-1-propanone")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9859 | 98.59% |
| Caco-2 | + | 0.6654 | 66.54% |
| Blood Brain Barrier | - | 0.6274 | 62.74% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.8685 | 86.85% |
| OATP2B1 inhibitior | + | 0.5696 | 56.96% |
| OATP1B1 inhibitior | + | 0.8135 | 81.35% |
| OATP1B3 inhibitior | + | 0.9531 | 95.31% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9088 | 90.88% |
| BSEP inhibitior | + | 0.8478 | 84.78% |
| P-glycoprotein inhibitior | - | 0.6480 | 64.80% |
| P-glycoprotein substrate | - | 0.6435 | 64.35% |
| CYP3A4 substrate | - | 0.5082 | 50.82% |
| CYP2C9 substrate | - | 0.7958 | 79.58% |
| CYP2D6 substrate | - | 0.8207 | 82.07% |
| CYP3A4 inhibition | + | 0.6890 | 68.90% |
| CYP2C9 inhibition | + | 0.8679 | 86.79% |
| CYP2C19 inhibition | + | 0.8854 | 88.54% |
| CYP2D6 inhibition | - | 0.5794 | 57.94% |
| CYP1A2 inhibition | + | 0.9273 | 92.73% |
| CYP2C8 inhibition | + | 0.5939 | 59.39% |
| CYP inhibitory promiscuity | + | 0.8835 | 88.35% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8562 | 85.62% |
| Carcinogenicity (trinary) | Non-required | 0.7616 | 76.16% |
| Eye corrosion | - | 0.9892 | 98.92% |
| Eye irritation | + | 0.8025 | 80.25% |
| Skin irritation | - | 0.7335 | 73.35% |
| Skin corrosion | - | 0.8368 | 83.68% |
| Ames mutagenesis | - | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4742 | 47.42% |
| Micronuclear | - | 0.7341 | 73.41% |
| Hepatotoxicity | - | 0.6072 | 60.72% |
| skin sensitisation | + | 0.4936 | 49.36% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | - | 0.5125 | 51.25% |
| Nephrotoxicity | - | 0.8873 | 88.73% |
| Acute Oral Toxicity (c) | III | 0.6604 | 66.04% |
| Estrogen receptor binding | + | 0.9482 | 94.82% |
| Androgen receptor binding | + | 0.7970 | 79.70% |
| Thyroid receptor binding | + | 0.5493 | 54.93% |
| Glucocorticoid receptor binding | + | 0.8748 | 87.48% |
| Aromatase binding | + | 0.7170 | 71.70% |
| PPAR gamma | + | 0.9175 | 91.75% |
| Honey bee toxicity | - | 0.8838 | 88.38% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9943 | 99.43% |
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 | 97.37% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.28% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.82% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.40% | 94.73% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.72% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.56% | 99.17% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 88.23% | 96.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.03% | 86.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.05% | 90.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 86.80% | 97.21% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.71% | 95.50% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 84.29% | 85.00% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 81.36% | 95.17% |
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compound!
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