3'-Angeloyloxy-2',4'-dihydroxy-6'-methoxychalcone
| Internal ID | ba805960-278e-468a-81aa-3c39d464a300 |
| 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] (Z)-2-methylbut-2-enoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H20O6/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/h4-12,23-24H,1-3H3/b11-10+,13-4- |
| InChI Key | ZQUOUZKTJWTBQE-VVWRKKLTSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C21H20O6 |
| Molecular Weight | 368.40 g/mol |
| Exact Mass | 368.12598835 g/mol |
| Topological Polar Surface Area (TPSA) | 93.10 Ų |
| XlogP | 4.50 |
| Atomic LogP (AlogP) | 3.87 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 6 |
| LMPK12120332 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9633 | 96.33% |
| Caco-2 | + | 0.6444 | 64.44% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.6824 | 68.24% |
| OATP2B1 inhibitior | - | 0.8606 | 86.06% |
| OATP1B1 inhibitior | + | 0.8638 | 86.38% |
| OATP1B3 inhibitior | - | 0.2611 | 26.11% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.8113 | 81.13% |
| P-glycoprotein inhibitior | + | 0.7773 | 77.73% |
| P-glycoprotein substrate | - | 0.8063 | 80.63% |
| CYP3A4 substrate | + | 0.5386 | 53.86% |
| CYP2C9 substrate | - | 0.6099 | 60.99% |
| CYP2D6 substrate | - | 0.8797 | 87.97% |
| CYP3A4 inhibition | - | 0.8012 | 80.12% |
| CYP2C9 inhibition | + | 0.5233 | 52.33% |
| CYP2C19 inhibition | + | 0.5975 | 59.75% |
| CYP2D6 inhibition | - | 0.8372 | 83.72% |
| CYP1A2 inhibition | + | 0.5245 | 52.45% |
| CYP2C8 inhibition | + | 0.7912 | 79.12% |
| CYP inhibitory promiscuity | + | 0.5548 | 55.48% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7658 | 76.58% |
| Carcinogenicity (trinary) | Non-required | 0.5707 | 57.07% |
| Eye corrosion | - | 0.9909 | 99.09% |
| Eye irritation | - | 0.6939 | 69.39% |
| Skin irritation | - | 0.7812 | 78.12% |
| Skin corrosion | - | 0.9603 | 96.03% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4075 | 40.75% |
| Micronuclear | + | 0.7600 | 76.00% |
| Hepatotoxicity | + | 0.5658 | 56.58% |
| skin sensitisation | - | 0.7730 | 77.30% |
| Respiratory toxicity | - | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | - | 0.5625 | 56.25% |
| Nephrotoxicity | - | 0.6988 | 69.88% |
| Acute Oral Toxicity (c) | IV | 0.4615 | 46.15% |
| Estrogen receptor binding | + | 0.8710 | 87.10% |
| Androgen receptor binding | + | 0.7521 | 75.21% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.7384 | 73.84% |
| Aromatase binding | + | 0.5372 | 53.72% |
| PPAR gamma | + | 0.7420 | 74.20% |
| Honey bee toxicity | - | 0.7815 | 78.15% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5655 | 56.55% |
| Fish aquatic toxicity | + | 0.9952 | 99.52% |
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 | 98.91% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 96.57% | 86.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 94.50% | 96.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 92.79% | 95.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.59% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.43% | 96.09% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 90.12% | 93.99% |
| CHEMBL3194 | P02766 | Transthyretin | 88.14% | 90.71% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.36% | 89.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.34% | 99.17% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.52% | 90.00% |
| CHEMBL2002 | P12268 | Inosine-5'-monophosphate dehydrogenase 2 | 84.05% | 98.21% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.69% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.67% | 94.73% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.49% | 98.75% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 81.17% | 97.21% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 81.13% | 90.20% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 81.07% | 91.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| PubChem | 42607628 |
| LOTUS | LTS0094594 |
| wikiData | Q76535019 |