(3-Chloro-5-hexyl-2,6-dihydroxyphenyl)(4,5-dichloro-1H-pyrrol-3-yl)methanone
| Internal ID | 06d2e8c7-f158-4b09-aa0d-63c1e3139dc3 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Aryl-phenylketones |
| IUPAC Name | (3-chloro-5-hexyl-2,6-dihydroxyphenyl)-(4,5-dichloro-1H-pyrrol-3-yl)methanone |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H18Cl3NO3/c1-2-3-4-5-6-9-7-11(18)16(24)12(14(9)22)15(23)10-8-21-17(20)13(10)19/h7-8,21-22,24H,2-6H2,1H3 |
| InChI Key | JCODZTWACRQCLZ-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C17H18Cl3NO3 |
| Molecular Weight | 390.70 g/mol |
| Exact Mass | 389.035227 g/mol |
| Topological Polar Surface Area (TPSA) | 73.30 Ų |
| XlogP | 7.10 |
| Atomic LogP (AlogP) | 5.74 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 7 |
| (3-Chloro-5-hexyl-2,6-dihydroxyphenyl)(4,5-dichloro-1H-pyrrol-3-yl)methanone |
| CHEMBL3770082 |
| SCHEMBL23866684 |
| CHEBI:217610 |
| HY-N12905 |
| CS-1054487 |
| (3-chloro-5-hexyl-2,6-dihydroxyphenyl)-(4,5-dichloro-1H-pyrrol-3-yl)methanone |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9960 | 99.60% |
| Caco-2 | - | 0.5450 | 54.50% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.7800 | 78.00% |
| OATP2B1 inhibitior | - | 0.5728 | 57.28% |
| OATP1B1 inhibitior | + | 0.7978 | 79.78% |
| OATP1B3 inhibitior | + | 0.9369 | 93.69% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | - | 0.5489 | 54.89% |
| P-glycoprotein inhibitior | - | 0.8514 | 85.14% |
| P-glycoprotein substrate | - | 0.6544 | 65.44% |
| CYP3A4 substrate | + | 0.5830 | 58.30% |
| CYP2C9 substrate | + | 0.5800 | 58.00% |
| CYP2D6 substrate | - | 0.8405 | 84.05% |
| CYP3A4 inhibition | + | 0.6590 | 65.90% |
| CYP2C9 inhibition | - | 0.5243 | 52.43% |
| CYP2C19 inhibition | + | 0.6207 | 62.07% |
| CYP2D6 inhibition | - | 0.6326 | 63.26% |
| CYP1A2 inhibition | + | 0.8016 | 80.16% |
| CYP2C8 inhibition | + | 0.6307 | 63.07% |
| CYP inhibitory promiscuity | + | 0.8465 | 84.65% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.7749 | 77.49% |
| Carcinogenicity (trinary) | Non-required | 0.6064 | 60.64% |
| Eye corrosion | - | 0.9862 | 98.62% |
| Eye irritation | - | 0.8181 | 81.81% |
| Skin irritation | - | 0.7474 | 74.74% |
| Skin corrosion | - | 0.8978 | 89.78% |
| Ames mutagenesis | - | 0.7600 | 76.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6413 | 64.13% |
| Micronuclear | - | 0.6300 | 63.00% |
| Hepatotoxicity | + | 0.5927 | 59.27% |
| skin sensitisation | - | 0.7417 | 74.17% |
| Respiratory toxicity | - | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.6444 | 64.44% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.6532 | 65.32% |
| Acute Oral Toxicity (c) | III | 0.4867 | 48.67% |
| Estrogen receptor binding | + | 0.8344 | 83.44% |
| Androgen receptor binding | + | 0.6887 | 68.87% |
| Thyroid receptor binding | + | 0.6893 | 68.93% |
| Glucocorticoid receptor binding | + | 0.8774 | 87.74% |
| Aromatase binding | + | 0.7317 | 73.17% |
| PPAR gamma | + | 0.8737 | 87.37% |
| Honey bee toxicity | - | 0.9817 | 98.17% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.7533 | 75.33% |
| Fish aquatic toxicity | + | 0.9924 | 99.24% |
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 |
|---|---|---|---|---|
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 98.94% | 89.63% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.29% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.25% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 95.32% | 94.73% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.86% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.24% | 97.25% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 90.51% | 96.95% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 90.45% | 89.34% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 89.83% | 92.08% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 89.45% | 87.45% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.30% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.38% | 86.33% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 85.46% | 92.29% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 83.00% | 92.86% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.95% | 90.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.75% | 90.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.70% | 95.56% |
| CHEMBL5905 | Q04828 | Aldo-keto reductase family 1 member C1 | 80.06% | 91.79% |
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 | 10157237 |
| LOTUS | LTS0160917 |
| wikiData | Q104169391 |