[(7R)-5-chloro-3-[(1E,3E,5R)-3,5-dimethylhepta-1,3-dienyl]-8-methoxy-7-methyl-6-oxoisoquinolin-7-yl] acetate
| Internal ID | 11ede353-6558-4793-a78f-d9d9d1883e26 |
| Taxonomy | Organoheterocyclic compounds > Isoquinolines and derivatives > Isoquinolones and derivatives |
| IUPAC Name | [(7R)-5-chloro-3-[(1E,3E,5R)-3,5-dimethylhepta-1,3-dienyl]-8-methoxy-7-methyl-6-oxoisoquinolin-7-yl] acetate |
| SMILES (Canonical) | CCC(C)C=C(C)C=CC1=CC2=C(C(=O)C(C(=C2C=N1)OC)(C)OC(=O)C)Cl |
| SMILES (Isomeric) | CC[C@@H](C)/C=C(\C)/C=C/C1=CC2=C(C(=O)[C@](C(=C2C=N1)OC)(C)OC(=O)C)Cl |
| InChI | InChI=1S/C22H26ClNO4/c1-7-13(2)10-14(3)8-9-16-11-17-18(12-24-16)21(27-6)22(5,28-15(4)25)20(26)19(17)23/h8-13H,7H2,1-6H3/b9-8+,14-10+/t13-,22+/m1/s1 |
| InChI Key | XEYGOCHZSYIFRN-TVTPIZBSSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H26ClNO4 |
| Molecular Weight | 403.90 g/mol |
| Exact Mass | 403.1550360 g/mol |
| Topological Polar Surface Area (TPSA) | 65.00 Ų |
| XlogP | 4.30 |
| Atomic LogP (AlogP) | 3.09 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of [(7R)-5-chloro-3-[(1E,3E,5R)-3,5-dimethylhepta-1,3-dienyl]-8-methoxy-7-methyl-6-oxoisoquinolin-7-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/dd28e1e0-8546-11ee-a268-c9470d5730cd.jpg "2D Structure of [(7R)-5-chloro-3-[(1E,3E,5R)-3,5-dimethylhepta-1,3-dienyl]-8-methoxy-7-methyl-6-oxoisoquinolin-7-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9938 | 99.38% |
| Caco-2 | + | 0.6291 | 62.91% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.5046 | 50.46% |
| OATP2B1 inhibitior | - | 0.8591 | 85.91% |
| OATP1B1 inhibitior | + | 0.8162 | 81.62% |
| OATP1B3 inhibitior | + | 0.9333 | 93.33% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.8919 | 89.19% |
| P-glycoprotein inhibitior | + | 0.6093 | 60.93% |
| P-glycoprotein substrate | - | 0.5943 | 59.43% |
| CYP3A4 substrate | + | 0.6384 | 63.84% |
| CYP2C9 substrate | - | 0.8093 | 80.93% |
| CYP2D6 substrate | - | 0.8723 | 87.23% |
| CYP3A4 inhibition | - | 0.7710 | 77.10% |
| CYP2C9 inhibition | - | 0.6204 | 62.04% |
| CYP2C19 inhibition | + | 0.5096 | 50.96% |
| CYP2D6 inhibition | - | 0.8303 | 83.03% |
| CYP1A2 inhibition | + | 0.5190 | 51.90% |
| CYP2C8 inhibition | + | 0.7152 | 71.52% |
| CYP inhibitory promiscuity | + | 0.8302 | 83.02% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8160 | 81.60% |
| Carcinogenicity (trinary) | Danger | 0.4524 | 45.24% |
| Eye corrosion | - | 0.9860 | 98.60% |
| Eye irritation | - | 0.9605 | 96.05% |
| Skin irritation | - | 0.7705 | 77.05% |
| Skin corrosion | - | 0.9389 | 93.89% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8892 | 88.92% |
| Micronuclear | - | 0.5100 | 51.00% |
| Hepatotoxicity | + | 0.5625 | 56.25% |
| skin sensitisation | - | 0.8224 | 82.24% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | + | 0.5905 | 59.05% |
| Acute Oral Toxicity (c) | III | 0.5856 | 58.56% |
| Estrogen receptor binding | + | 0.8883 | 88.83% |
| Androgen receptor binding | + | 0.7051 | 70.51% |
| Thyroid receptor binding | + | 0.7155 | 71.55% |
| Glucocorticoid receptor binding | + | 0.7166 | 71.66% |
| Aromatase binding | + | 0.6223 | 62.23% |
| PPAR gamma | + | 0.7702 | 77.02% |
| Honey bee toxicity | - | 0.8376 | 83.76% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9769 | 97.69% |
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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.69% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.63% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 97.50% | 86.33% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 96.88% | 94.75% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.76% | 91.11% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 94.96% | 96.00% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 94.19% | 89.34% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.99% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.71% | 94.73% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.60% | 85.14% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.36% | 90.17% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 88.14% | 85.30% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 87.89% | 93.10% |
| CHEMBL2535 | P11166 | Glucose transporter | 87.06% | 98.75% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.00% | 99.17% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 86.75% | 91.07% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.79% | 90.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.64% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.05% | 95.56% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.01% | 95.50% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 81.14% | 92.29% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 163186109 |
| LOTUS | LTS0234667 |
| wikiData | Q105326834 |