3-(3,3-Dichloro-2-hydroxypropyl)-8-hydroxy-6-methoxyisochromen-1-one
| Internal ID | 5dc07b0e-d023-403d-8481-5fa7b61f3d28 |
| Taxonomy | Phenylpropanoids and polyketides > Isocoumarins and derivatives |
| IUPAC Name | 3-(3,3-dichloro-2-hydroxypropyl)-8-hydroxy-6-methoxyisochromen-1-one |
| SMILES (Canonical) | COC1=CC(=C2C(=C1)C=C(OC2=O)CC(C(Cl)Cl)O)O |
| SMILES (Isomeric) | COC1=CC(=C2C(=C1)C=C(OC2=O)CC(C(Cl)Cl)O)O |
| InChI | InChI=1S/C13H12Cl2O5/c1-19-7-2-6-3-8(5-10(17)12(14)15)20-13(18)11(6)9(16)4-7/h2-4,10,12,16-17H,5H2,1H3 |
| InChI Key | RCUFLECOBNVNRE-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C13H12Cl2O5 |
| Molecular Weight | 319.13 g/mol |
| Exact Mass | 318.0061789 g/mol |
| Topological Polar Surface Area (TPSA) | 76.00 Ų |
| XlogP | 3.10 |
| Atomic LogP (AlogP) | 2.21 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9837 | 98.37% |
| Caco-2 | + | 0.6958 | 69.58% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.5568 | 55.68% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8976 | 89.76% |
| OATP1B3 inhibitior | + | 0.9329 | 93.29% |
| MATE1 inhibitior | - | 0.7000 | 70.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.5248 | 52.48% |
| P-glycoprotein inhibitior | - | 0.8599 | 85.99% |
| P-glycoprotein substrate | - | 0.8705 | 87.05% |
| CYP3A4 substrate | - | 0.5000 | 50.00% |
| CYP2C9 substrate | + | 0.6371 | 63.71% |
| CYP2D6 substrate | - | 0.8279 | 82.79% |
| CYP3A4 inhibition | - | 0.6486 | 64.86% |
| CYP2C9 inhibition | - | 0.7877 | 78.77% |
| CYP2C19 inhibition | - | 0.6804 | 68.04% |
| CYP2D6 inhibition | - | 0.8264 | 82.64% |
| CYP1A2 inhibition | + | 0.5229 | 52.29% |
| CYP2C8 inhibition | - | 0.6860 | 68.60% |
| CYP inhibitory promiscuity | - | 0.6179 | 61.79% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.7629 | 76.29% |
| Carcinogenicity (trinary) | Danger | 0.4374 | 43.74% |
| Eye corrosion | - | 0.9216 | 92.16% |
| Eye irritation | - | 0.8546 | 85.46% |
| Skin irritation | - | 0.7317 | 73.17% |
| Skin corrosion | - | 0.9198 | 91.98% |
| Ames mutagenesis | - | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8099 | 80.99% |
| Micronuclear | + | 0.7159 | 71.59% |
| Hepatotoxicity | - | 0.5073 | 50.73% |
| skin sensitisation | - | 0.9036 | 90.36% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | + | 0.5375 | 53.75% |
| Nephrotoxicity | - | 0.5874 | 58.74% |
| Acute Oral Toxicity (c) | III | 0.6799 | 67.99% |
| Estrogen receptor binding | + | 0.5394 | 53.94% |
| Androgen receptor binding | + | 0.7440 | 74.40% |
| Thyroid receptor binding | + | 0.6924 | 69.24% |
| Glucocorticoid receptor binding | + | 0.6754 | 67.54% |
| Aromatase binding | + | 0.6877 | 68.77% |
| PPAR gamma | + | 0.8062 | 80.62% |
| Honey bee toxicity | - | 0.8388 | 83.88% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.7978 | 79.78% |
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 | 98.71% | 91.11% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 93.34% | 99.15% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.22% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.50% | 94.73% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.97% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.10% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.92% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.32% | 94.45% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 89.18% | 90.00% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 87.16% | 86.92% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.88% | 99.17% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.80% | 95.50% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.30% | 96.09% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 80.75% | 100.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.05% | 96.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 21159174 |
| LOTUS | LTS0162240 |
| wikiData | Q104196477 |