cis-Chalcone
| Internal ID | e8094de6-9eb6-42f0-8244-f227b64cfc78 |
| Taxonomy | Phenylpropanoids and polyketides > Linear 1,3-diarylpropanoids > Chalcones and dihydrochalcones > Retrochalcones |
| IUPAC Name | (Z)-1,3-diphenylprop-2-en-1-one |
| SMILES (Canonical) | C1=CC=C(C=C1)C=CC(=O)C2=CC=CC=C2 |
| SMILES (Isomeric) | C1=CC=C(C=C1)/C=C\C(=O)C2=CC=CC=C2 |
| InChI | InChI=1S/C15H12O/c16-15(14-9-5-2-6-10-14)12-11-13-7-3-1-4-8-13/h1-12H/b12-11- |
| InChI Key | DQFBYFPFKXHELB-QXMHVHEDSA-N |
| Popularity | 38 references in papers |
| Molecular Formula | C15H12O |
| Molecular Weight | 208.25 g/mol |
| Exact Mass | 208.088815002 g/mol |
| Topological Polar Surface Area (TPSA) | 17.10 Ų |
| XlogP | 3.10 |
| Atomic LogP (AlogP) | 3.58 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| Chalcone, (Z)- |
| 614-46-0 |
| (Z)-1,3-Diphenylpropen-3-one |
| 7MZ500TH07 |
| 2-Propen-1-one, 1,3-diphenyl-, (2Z)- |
| NSC-263508 |
| Chalcone (Z)- |
| RefChem:1050024 |
| (2Z)-1,3-Diphenyl-2-propen-1-one |
| cis-chalcone |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9969 | 99.69% |
| Caco-2 | + | 0.9176 | 91.76% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Plasma membrane | 0.4567 | 45.67% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9698 | 96.98% |
| OATP1B3 inhibitior | + | 0.9538 | 95.38% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.5101 | 51.01% |
| P-glycoprotein inhibitior | - | 0.9488 | 94.88% |
| P-glycoprotein substrate | - | 0.9873 | 98.73% |
| CYP3A4 substrate | - | 0.7936 | 79.36% |
| CYP2C9 substrate | - | 0.6000 | 60.00% |
| CYP2D6 substrate | - | 0.8091 | 80.91% |
| CYP3A4 inhibition | - | 0.9231 | 92.31% |
| CYP2C9 inhibition | - | 0.7958 | 79.58% |
| CYP2C19 inhibition | + | 0.6700 | 67.00% |
| CYP2D6 inhibition | - | 0.9438 | 94.38% |
| CYP1A2 inhibition | + | 0.8366 | 83.66% |
| CYP2C8 inhibition | - | 0.5617 | 56.17% |
| CYP inhibitory promiscuity | + | 0.7791 | 77.91% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | + | 0.5500 | 55.00% |
| Carcinogenicity (trinary) | Non-required | 0.6115 | 61.15% |
| Eye corrosion | - | 0.5575 | 55.75% |
| Eye irritation | + | 0.9966 | 99.66% |
| Skin irritation | + | 0.6879 | 68.79% |
| Skin corrosion | - | 0.9503 | 95.03% |
| Ames mutagenesis | - | 0.9900 | 99.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7222 | 72.22% |
| Micronuclear | - | 0.8900 | 89.00% |
| Hepatotoxicity | - | 0.5777 | 57.77% |
| skin sensitisation | + | 0.9656 | 96.56% |
| Respiratory toxicity | - | 0.8778 | 87.78% |
| Reproductive toxicity | - | 0.7889 | 78.89% |
| Mitochondrial toxicity | - | 0.9250 | 92.50% |
| Nephrotoxicity | - | 0.6275 | 62.75% |
| Acute Oral Toxicity (c) | IV | 0.4763 | 47.63% |
| Estrogen receptor binding | + | 0.8393 | 83.93% |
| Androgen receptor binding | + | 0.5661 | 56.61% |
| Thyroid receptor binding | - | 0.6366 | 63.66% |
| Glucocorticoid receptor binding | - | 0.7003 | 70.03% |
| Aromatase binding | + | 0.9363 | 93.63% |
| PPAR gamma | + | 0.5731 | 57.31% |
| Honey bee toxicity | - | 0.9638 | 96.38% |
| Biodegradation | - | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.9613 | 96.13% |
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 |
|---|---|---|---|---|
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.95% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.90% | 95.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.58% | 90.17% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.65% | 96.00% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 83.80% | 94.62% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.69% | 95.50% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 82.26% | 93.99% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 81.86% | 91.11% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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