6-chloro-4-phenyl-2H-chromen-2-one
| Internal ID | ee12d82b-28c8-419f-97ff-a82a07c5b2d9 |
| Taxonomy | Phenylpropanoids and polyketides > Neoflavonoids > Neoflavones |
| IUPAC Name | 6-chloro-4-phenylchromen-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H9ClO2/c16-11-6-7-14-13(8-11)12(9-15(17)18-14)10-4-2-1-3-5-10/h1-9H |
| InChI Key | SBBCYRBHXPXNBP-UHFFFAOYSA-N |
| Popularity | 10 references in papers |
| Molecular Formula | C15H9ClO2 |
| Molecular Weight | 256.68 g/mol |
| Exact Mass | 256.0291072 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 3.70 |
| Atomic LogP (AlogP) | 4.11 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| SCHEMBL17077983 |
| 6-chloro-4-phenyl-chromen-2-one |
| 6-chloro-4-phenyl-2h-chromen-2-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9972 | 99.72% |
| Caco-2 | + | 0.8994 | 89.94% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.5217 | 52.17% |
| OATP2B1 inhibitior | - | 0.8599 | 85.99% |
| OATP1B1 inhibitior | + | 0.8993 | 89.93% |
| OATP1B3 inhibitior | + | 0.9640 | 96.40% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.8156 | 81.56% |
| P-glycoprotein inhibitior | - | 0.7814 | 78.14% |
| P-glycoprotein substrate | - | 0.9786 | 97.86% |
| CYP3A4 substrate | + | 0.5081 | 50.81% |
| CYP2C9 substrate | - | 0.8435 | 84.35% |
| CYP2D6 substrate | - | 0.8510 | 85.10% |
| CYP3A4 inhibition | - | 0.7621 | 76.21% |
| CYP2C9 inhibition | + | 0.5431 | 54.31% |
| CYP2C19 inhibition | - | 0.5603 | 56.03% |
| CYP2D6 inhibition | - | 0.9348 | 93.48% |
| CYP1A2 inhibition | + | 0.7512 | 75.12% |
| CYP2C8 inhibition | - | 0.5576 | 55.76% |
| CYP inhibitory promiscuity | - | 0.6836 | 68.36% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7412 | 74.12% |
| Carcinogenicity (trinary) | Non-required | 0.3980 | 39.80% |
| Eye corrosion | - | 0.8531 | 85.31% |
| Eye irritation | + | 0.7064 | 70.64% |
| Skin irritation | + | 0.6638 | 66.38% |
| Skin corrosion | - | 0.9472 | 94.72% |
| Ames mutagenesis | - | 0.6770 | 67.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7751 | 77.51% |
| Micronuclear | + | 0.5874 | 58.74% |
| Hepatotoxicity | + | 0.7000 | 70.00% |
| skin sensitisation | - | 0.6510 | 65.10% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.5667 | 56.67% |
| Mitochondrial toxicity | - | 0.9125 | 91.25% |
| Nephrotoxicity | + | 0.6880 | 68.80% |
| Acute Oral Toxicity (c) | III | 0.5249 | 52.49% |
| Estrogen receptor binding | + | 0.9248 | 92.48% |
| Androgen receptor binding | + | 0.9321 | 93.21% |
| Thyroid receptor binding | + | 0.6919 | 69.19% |
| Glucocorticoid receptor binding | + | 0.9175 | 91.75% |
| Aromatase binding | + | 0.9311 | 93.11% |
| PPAR gamma | + | 0.9228 | 92.28% |
| Honey bee toxicity | - | 0.8316 | 83.16% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.7600 | 76.00% |
| Fish aquatic toxicity | + | 0.9543 | 95.43% |
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 | 95.80% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.43% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.54% | 98.95% |
| CHEMBL262 | P49841 | Glycogen synthase kinase-3 beta | 92.51% | 95.72% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.16% | 86.33% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 90.98% | 85.94% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 87.47% | 94.23% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.70% | 94.00% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 85.98% | 83.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.58% | 95.50% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.35% | 94.73% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 83.77% | 94.62% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 83.70% | 86.92% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 82.71% | 92.08% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 82.64% | 100.00% |
| CHEMBL240 | Q12809 | HERG | 80.74% | 89.76% |
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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| There are no matching plants. |
| PubChem | 46919141 |
| LOTUS | LTS0097636 |
| wikiData | Q105249299 |