5-Chloro-6-methoxymellein
| Internal ID | e9a17ed4-61f1-4185-b4c5-d1656f892945 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 2-benzopyrans |
| IUPAC Name | 5-chloro-8-hydroxy-6-methoxy-3-methyl-3,4-dihydroisochromen-1-one |
| SMILES (Canonical) | CC1CC2=C(C(=CC(=C2Cl)OC)O)C(=O)O1 |
| SMILES (Isomeric) | CC1CC2=C(C(=CC(=C2Cl)OC)O)C(=O)O1 |
| InChI | InChI=1S/C11H11ClO4/c1-5-3-6-9(11(14)16-5)7(13)4-8(15-2)10(6)12/h4-5,13H,3H2,1-2H3 |
| InChI Key | WLUQQWRUOSZKGN-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C11H11ClO4 |
| Molecular Weight | 242.65 g/mol |
| Exact Mass | 242.0345865 g/mol |
| Topological Polar Surface Area (TPSA) | 55.80 Ų |
| XlogP | 3.00 |
| Atomic LogP (AlogP) | 2.16 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| 19314-93-3 |
| 5-chloro-3,4-dihydro-8-hydroxy-6-methoxy-3-methylisocoumarin |
| orb1991333 |
| AKOS040735459 |
| NCGC00385961-01 |
| 5-chloro-3,4-dihydro-8-hydroxy-6-methoxy-3-methyl-isocoumarin |
| NCGC00385961-01_C11H11ClO4_1H-2-Benzopyran-1-one, 5-chloro-3,4-dihydro-8-hydroxy-6-methoxy-3-methyl- |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9767 | 97.67% |
| Caco-2 | + | 0.7965 | 79.65% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Lysosomes | 0.4920 | 49.20% |
| OATP2B1 inhibitior | - | 0.8566 | 85.66% |
| OATP1B1 inhibitior | + | 0.9085 | 90.85% |
| OATP1B3 inhibitior | + | 0.9551 | 95.51% |
| MATE1 inhibitior | - | 0.7600 | 76.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.9307 | 93.07% |
| P-glycoprotein inhibitior | - | 0.9418 | 94.18% |
| P-glycoprotein substrate | - | 0.9078 | 90.78% |
| CYP3A4 substrate | + | 0.5543 | 55.43% |
| CYP2C9 substrate | + | 0.6330 | 63.30% |
| CYP2D6 substrate | - | 0.8357 | 83.57% |
| CYP3A4 inhibition | - | 0.6074 | 60.74% |
| CYP2C9 inhibition | + | 0.6167 | 61.67% |
| CYP2C19 inhibition | - | 0.6985 | 69.85% |
| CYP2D6 inhibition | - | 0.8073 | 80.73% |
| CYP1A2 inhibition | + | 0.6088 | 60.88% |
| CYP2C8 inhibition | - | 0.7906 | 79.06% |
| CYP inhibitory promiscuity | - | 0.5661 | 56.61% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8193 | 81.93% |
| Carcinogenicity (trinary) | Danger | 0.4687 | 46.87% |
| Eye corrosion | - | 0.9705 | 97.05% |
| Eye irritation | + | 0.7660 | 76.60% |
| Skin irritation | - | 0.6714 | 67.14% |
| Skin corrosion | - | 0.9403 | 94.03% |
| Ames mutagenesis | - | 0.7400 | 74.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6671 | 66.71% |
| Micronuclear | + | 0.5548 | 55.48% |
| Hepatotoxicity | + | 0.7407 | 74.07% |
| skin sensitisation | - | 0.8583 | 85.83% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | + | 0.5870 | 58.70% |
| Acute Oral Toxicity (c) | II | 0.5044 | 50.44% |
| Estrogen receptor binding | - | 0.5000 | 50.00% |
| Androgen receptor binding | + | 0.5371 | 53.71% |
| Thyroid receptor binding | - | 0.5638 | 56.38% |
| Glucocorticoid receptor binding | - | 0.5642 | 56.42% |
| Aromatase binding | - | 0.7009 | 70.09% |
| PPAR gamma | + | 0.7500 | 75.00% |
| Honey bee toxicity | - | 0.8533 | 85.33% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.5851 | 58.51% |
| Fish aquatic toxicity | + | 0.9590 | 95.90% |
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 | 99.07% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.64% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.74% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.94% | 94.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 85.33% | 98.75% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 85.19% | 96.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.07% | 98.95% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.97% | 97.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.79% | 94.45% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.44% | 90.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 81.93% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.31% | 94.73% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.85% | 95.89% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.53% | 85.14% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 75411932 |
| LOTUS | LTS0004730 |
| wikiData | Q105308230 |