4-Chloropinselin
| Internal ID | 2d41d29f-185d-4de1-b358-6c3ff76bffa8 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones |
| IUPAC Name | methyl 4-chloro-2,8-dihydroxy-6-methyl-9-oxoxanthene-1-carboxylate |
| SMILES (Canonical) | CC1=CC(=C2C(=C1)OC3=C(C=C(C(=C3C2=O)C(=O)OC)O)Cl)O |
| SMILES (Isomeric) | CC1=CC(=C2C(=C1)OC3=C(C=C(C(=C3C2=O)C(=O)OC)O)Cl)O |
| InChI | InChI=1S/C16H11ClO6/c1-6-3-8(18)11-10(4-6)23-15-7(17)5-9(19)12(16(21)22-2)13(15)14(11)20/h3-5,18-19H,1-2H3 |
| InChI Key | MPIBVPSYWGPCFR-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H11ClO6 |
| Molecular Weight | 334.71 g/mol |
| Exact Mass | 334.0244158 g/mol |
| Topological Polar Surface Area (TPSA) | 93.10 Ų |
| XlogP | 4.20 |
| Atomic LogP (AlogP) | 3.11 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| 104022-83-5 |
| methyl 4-chloro-2,8-dihydroxy-6-methyl-9-oxoxanthene-1-carboxylate |
| Methyl 4-chloro-2,8-dihydroxy-6-methyl-9-oxo-9H-xanthene-1-carboxylate |
| 4.Chloropinselin |
| starbld0004966 |
| AKOS040763025 |
| BS-1124 |
| F92982 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9613 | 96.13% |
| Caco-2 | + | 0.6326 | 63.26% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.5215 | 52.15% |
| OATP2B1 inhibitior | - | 0.7074 | 70.74% |
| OATP1B1 inhibitior | + | 0.8313 | 83.13% |
| OATP1B3 inhibitior | + | 0.9058 | 90.58% |
| MATE1 inhibitior | - | 0.7400 | 74.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.6015 | 60.15% |
| P-glycoprotein inhibitior | - | 0.6658 | 66.58% |
| P-glycoprotein substrate | - | 0.8883 | 88.83% |
| CYP3A4 substrate | + | 0.6158 | 61.58% |
| CYP2C9 substrate | - | 0.5686 | 56.86% |
| CYP2D6 substrate | - | 0.8874 | 88.74% |
| CYP3A4 inhibition | - | 0.8789 | 87.89% |
| CYP2C9 inhibition | + | 0.6900 | 69.00% |
| CYP2C19 inhibition | - | 0.7992 | 79.92% |
| CYP2D6 inhibition | - | 0.8570 | 85.70% |
| CYP1A2 inhibition | + | 0.5975 | 59.75% |
| CYP2C8 inhibition | + | 0.5089 | 50.89% |
| CYP inhibitory promiscuity | - | 0.6201 | 62.01% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8293 | 82.93% |
| Carcinogenicity (trinary) | Danger | 0.4961 | 49.61% |
| Eye corrosion | - | 0.9753 | 97.53% |
| Eye irritation | - | 0.5000 | 50.00% |
| Skin irritation | - | 0.7128 | 71.28% |
| Skin corrosion | - | 0.9465 | 94.65% |
| Ames mutagenesis | + | 0.5936 | 59.36% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5648 | 56.48% |
| Micronuclear | + | 0.7874 | 78.74% |
| Hepatotoxicity | + | 0.7000 | 70.00% |
| skin sensitisation | - | 0.9317 | 93.17% |
| Respiratory toxicity | - | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | + | 0.6794 | 67.94% |
| Acute Oral Toxicity (c) | III | 0.4127 | 41.27% |
| Estrogen receptor binding | + | 0.8427 | 84.27% |
| Androgen receptor binding | + | 0.7851 | 78.51% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.8623 | 86.23% |
| Aromatase binding | + | 0.7367 | 73.67% |
| PPAR gamma | + | 0.8628 | 86.28% |
| Honey bee toxicity | - | 0.9321 | 93.21% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6351 | 63.51% |
| Fish aquatic toxicity | + | 0.9864 | 98.64% |
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 | 97.72% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 96.44% | 94.73% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.71% | 94.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.22% | 98.95% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 89.55% | 96.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.65% | 86.33% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 87.97% | 94.80% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.71% | 94.45% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 86.06% | 81.11% |
| CHEMBL3194 | P02766 | Transthyretin | 85.52% | 90.71% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 85.46% | 93.65% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.11% | 91.19% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.38% | 95.56% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 84.03% | 96.00% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 82.05% | 89.34% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.75% | 96.90% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 81.44% | 92.29% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 81.10% | 96.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 80.57% | 97.21% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 80.42% | 94.42% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 101601414 |
| LOTUS | LTS0022906 |
| wikiData | Q105169537 |