5-Chloro-7-hydroxy-2-(2-hydroxyethyl)-7-methyl-3-(3-methylpent-1-enyl)isoquinoline-6,8-dione
| Internal ID | 9e269e70-4c46-4ec7-9516-940c8726488a |
| Taxonomy | Organoheterocyclic compounds > Isoquinolines and derivatives > Isoquinolones and derivatives |
| IUPAC Name | 5-chloro-7-hydroxy-2-(2-hydroxyethyl)-7-methyl-3-(3-methylpent-1-enyl)isoquinoline-6,8-dione |
| SMILES (Canonical) | CCC(C)C=CC1=CC2=C(C(=O)C(C(=O)C2=CN1CCO)(C)O)Cl |
| SMILES (Isomeric) | CCC(C)C=CC1=CC2=C(C(=O)C(C(=O)C2=CN1CCO)(C)O)Cl |
| InChI | InChI=1S/C18H22ClNO4/c1-4-11(2)5-6-12-9-13-14(10-20(12)7-8-21)16(22)18(3,24)17(23)15(13)19/h5-6,9-11,21,24H,4,7-8H2,1-3H3 |
| InChI Key | UBEZPANUWOHMOG-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H22ClNO4 |
| Molecular Weight | 351.80 g/mol |
| Exact Mass | 351.1237359 g/mol |
| Topological Polar Surface Area (TPSA) | 77.80 Ų |
| XlogP | 2.40 |
| Atomic LogP (AlogP) | 2.06 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9555 | 95.55% |
| Caco-2 | + | 0.7183 | 71.83% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.5357 | 53.57% |
| OATP2B1 inhibitior | - | 0.7156 | 71.56% |
| OATP1B1 inhibitior | + | 0.8245 | 82.45% |
| OATP1B3 inhibitior | + | 0.9271 | 92.71% |
| MATE1 inhibitior | - | 0.7600 | 76.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | + | 0.8164 | 81.64% |
| P-glycoprotein inhibitior | - | 0.7592 | 75.92% |
| P-glycoprotein substrate | - | 0.7359 | 73.59% |
| CYP3A4 substrate | + | 0.6023 | 60.23% |
| CYP2C9 substrate | - | 0.5958 | 59.58% |
| CYP2D6 substrate | - | 0.8349 | 83.49% |
| CYP3A4 inhibition | + | 0.5346 | 53.46% |
| CYP2C9 inhibition | - | 0.6871 | 68.71% |
| CYP2C19 inhibition | - | 0.7190 | 71.90% |
| CYP2D6 inhibition | - | 0.7559 | 75.59% |
| CYP1A2 inhibition | - | 0.6675 | 66.75% |
| CYP2C8 inhibition | - | 0.7726 | 77.26% |
| CYP inhibitory promiscuity | - | 0.5280 | 52.80% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8400 | 84.00% |
| Carcinogenicity (trinary) | Non-required | 0.4401 | 44.01% |
| Eye corrosion | - | 0.9812 | 98.12% |
| Eye irritation | - | 0.9714 | 97.14% |
| Skin irritation | - | 0.7349 | 73.49% |
| Skin corrosion | - | 0.9132 | 91.32% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5285 | 52.85% |
| Micronuclear | + | 0.6900 | 69.00% |
| Hepatotoxicity | + | 0.5375 | 53.75% |
| skin sensitisation | - | 0.8294 | 82.94% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | - | 0.6619 | 66.19% |
| Acute Oral Toxicity (c) | III | 0.6377 | 63.77% |
| Estrogen receptor binding | + | 0.7243 | 72.43% |
| Androgen receptor binding | + | 0.7423 | 74.23% |
| Thyroid receptor binding | + | 0.6590 | 65.90% |
| Glucocorticoid receptor binding | + | 0.8756 | 87.56% |
| Aromatase binding | + | 0.7288 | 72.88% |
| PPAR gamma | + | 0.8025 | 80.25% |
| Honey bee toxicity | - | 0.8703 | 87.03% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | - | 0.5625 | 56.25% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 97.46% | 98.95% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 93.09% | 92.86% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.14% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.31% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.36% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.03% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.56% | 86.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.52% | 96.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.96% | 94.45% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 83.27% | 86.92% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 82.94% | 85.94% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 81.05% | 96.61% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.76% | 90.00% |
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| PubChem | 78108622 |
| LOTUS | LTS0177751 |
| wikiData | Q27134233 |