5-(4-Chloro-3,5-dimethoxyphenyl)-3-hydroxyoxolan-2-one
| Internal ID | ed34e7a7-af73-4470-b5d0-9d7f86ef2bb6 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Methoxybenzenes > Dimethoxybenzenes |
| IUPAC Name | 5-(4-chloro-3,5-dimethoxyphenyl)-3-hydroxyoxolan-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C12H13ClO5/c1-16-9-3-6(4-10(17-2)11(9)13)8-5-7(14)12(15)18-8/h3-4,7-8,14H,5H2,1-2H3 |
| InChI Key | PIIDBVHDAFZNQD-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C12H13ClO5 |
| Molecular Weight | 272.68 g/mol |
| Exact Mass | 272.0451512 g/mol |
| Topological Polar Surface Area (TPSA) | 65.00 Ų |
| XlogP | 1.70 |
| Atomic LogP (AlogP) | 1.71 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9898 | 98.98% |
| Caco-2 | + | 0.7292 | 72.92% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.7432 | 74.32% |
| OATP2B1 inhibitior | - | 0.8598 | 85.98% |
| OATP1B1 inhibitior | + | 0.9408 | 94.08% |
| OATP1B3 inhibitior | + | 0.9043 | 90.43% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.5091 | 50.91% |
| P-glycoprotein inhibitior | - | 0.9291 | 92.91% |
| P-glycoprotein substrate | - | 0.9449 | 94.49% |
| CYP3A4 substrate | + | 0.5322 | 53.22% |
| CYP2C9 substrate | - | 0.6048 | 60.48% |
| CYP2D6 substrate | - | 0.7632 | 76.32% |
| CYP3A4 inhibition | - | 0.8715 | 87.15% |
| CYP2C9 inhibition | - | 0.8608 | 86.08% |
| CYP2C19 inhibition | - | 0.6644 | 66.44% |
| CYP2D6 inhibition | - | 0.9144 | 91.44% |
| CYP1A2 inhibition | - | 0.7439 | 74.39% |
| CYP2C8 inhibition | - | 0.9070 | 90.70% |
| CYP inhibitory promiscuity | - | 0.5253 | 52.53% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7461 | 74.61% |
| Carcinogenicity (trinary) | Danger | 0.5985 | 59.85% |
| Eye corrosion | - | 0.9635 | 96.35% |
| Eye irritation | - | 0.7118 | 71.18% |
| Skin irritation | - | 0.6696 | 66.96% |
| Skin corrosion | - | 0.9417 | 94.17% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5563 | 55.63% |
| Micronuclear | + | 0.6093 | 60.93% |
| Hepatotoxicity | + | 0.6000 | 60.00% |
| skin sensitisation | - | 0.7686 | 76.86% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.6444 | 64.44% |
| Mitochondrial toxicity | - | 0.6625 | 66.25% |
| Nephrotoxicity | + | 0.6133 | 61.33% |
| Acute Oral Toxicity (c) | III | 0.4564 | 45.64% |
| Estrogen receptor binding | + | 0.6580 | 65.80% |
| Androgen receptor binding | - | 0.4914 | 49.14% |
| Thyroid receptor binding | + | 0.6987 | 69.87% |
| Glucocorticoid receptor binding | - | 0.4728 | 47.28% |
| Aromatase binding | - | 0.7679 | 76.79% |
| PPAR gamma | + | 0.5616 | 56.16% |
| Honey bee toxicity | - | 0.8615 | 86.15% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.8954 | 89.54% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.70% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.29% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.29% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.35% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.34% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.40% | 95.56% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 89.90% | 86.92% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.30% | 94.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.93% | 97.09% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.02% | 97.14% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.30% | 96.95% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.53% | 90.00% |
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| PubChem | 163065552 |
| LOTUS | LTS0005191 |
| wikiData | Q104194824 |