5-Chloro-3-(3,5-dimethylhepta-1,3-dienyl)-2-(2-hydroxyethyl)-7-methoxy-7-methylisoquinoline-6,8-dione
| Internal ID | 885d87c6-1535-420a-b0e0-9205e9955eb9 |
| Taxonomy | Organoheterocyclic compounds > Azaphilones |
| IUPAC Name | 5-chloro-3-(3,5-dimethylhepta-1,3-dienyl)-2-(2-hydroxyethyl)-7-methoxy-7-methylisoquinoline-6,8-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H28ClNO4/c1-6-14(2)11-15(3)7-8-16-12-17-18(13-24(16)9-10-25)20(26)22(4,28-5)21(27)19(17)23/h7-8,11-14,25H,6,9-10H2,1-5H3 |
| InChI Key | OQBMKYQRSFMIJA-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H28ClNO4 |
| Molecular Weight | 405.90 g/mol |
| Exact Mass | 405.1706861 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 4.20 |
| Atomic LogP (AlogP) | 3.66 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9476 | 94.76% |
| Caco-2 | + | 0.7445 | 74.45% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.5129 | 51.29% |
| OATP2B1 inhibitior | - | 0.8566 | 85.66% |
| OATP1B1 inhibitior | + | 0.7913 | 79.13% |
| OATP1B3 inhibitior | + | 0.9251 | 92.51% |
| MATE1 inhibitior | - | 0.7812 | 78.12% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | + | 0.9464 | 94.64% |
| P-glycoprotein inhibitior | + | 0.6478 | 64.78% |
| P-glycoprotein substrate | - | 0.5729 | 57.29% |
| CYP3A4 substrate | + | 0.6594 | 65.94% |
| CYP2C9 substrate | - | 0.5856 | 58.56% |
| CYP2D6 substrate | - | 0.8243 | 82.43% |
| CYP3A4 inhibition | + | 0.6173 | 61.73% |
| CYP2C9 inhibition | - | 0.6898 | 68.98% |
| CYP2C19 inhibition | - | 0.7173 | 71.73% |
| CYP2D6 inhibition | - | 0.7397 | 73.97% |
| CYP1A2 inhibition | - | 0.7088 | 70.88% |
| CYP2C8 inhibition | + | 0.5000 | 50.00% |
| CYP inhibitory promiscuity | - | 0.5276 | 52.76% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.4705 | 47.05% |
| Eye corrosion | - | 0.9814 | 98.14% |
| Eye irritation | - | 0.9816 | 98.16% |
| Skin irritation | - | 0.7366 | 73.66% |
| Skin corrosion | - | 0.9130 | 91.30% |
| Ames mutagenesis | - | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8045 | 80.45% |
| Micronuclear | + | 0.6000 | 60.00% |
| Hepatotoxicity | + | 0.5968 | 59.68% |
| skin sensitisation | - | 0.8309 | 83.09% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | + | 0.5621 | 56.21% |
| Acute Oral Toxicity (c) | III | 0.6402 | 64.02% |
| Estrogen receptor binding | + | 0.7190 | 71.90% |
| Androgen receptor binding | + | 0.7666 | 76.66% |
| Thyroid receptor binding | + | 0.7185 | 71.85% |
| Glucocorticoid receptor binding | + | 0.7498 | 74.98% |
| Aromatase binding | + | 0.6992 | 69.92% |
| PPAR gamma | + | 0.7561 | 75.61% |
| Honey bee toxicity | - | 0.8256 | 82.56% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.6600 | 66.00% |
| Fish aquatic toxicity | - | 0.6689 | 66.89% |
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 | 98.63% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.29% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.00% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.62% | 91.11% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 92.30% | 94.75% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.76% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.40% | 95.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 88.96% | 96.00% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 85.98% | 86.92% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 83.10% | 92.86% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.55% | 91.07% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.00% | 90.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.32% | 94.73% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 80.22% | 93.10% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 163063516 |
| LOTUS | LTS0208025 |
| wikiData | Q105196698 |