[(7R)-5-chloro-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-7-methyl-6,8-dioxo-2H-isoquinolin-7-yl] acetate
| Internal ID | f904e0ef-7eb5-438f-9cae-a3a32e5a90d7 |
| Taxonomy | Organoheterocyclic compounds > Azaphilones |
| IUPAC Name | [(7R)-5-chloro-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-7-methyl-6,8-dioxo-2H-isoquinolin-7-yl] acetate |
| SMILES (Canonical) | CCC(C)C=C(C)C=CC1=CC2=C(C(=O)C(C(=O)C2=CN1)(C)OC(=O)C)Cl |
| SMILES (Isomeric) | CC[C@H](C)/C=C(\C)/C=C/C1=CC2=C(C(=O)[C@](C(=O)C2=CN1)(C)OC(=O)C)Cl |
| InChI | InChI=1S/C21H24ClNO4/c1-6-12(2)9-13(3)7-8-15-10-16-17(11-23-15)19(25)21(5,27-14(4)24)20(26)18(16)22/h7-12,23H,6H2,1-5H3/b8-7+,13-9+/t12-,21+/m0/s1 |
| InChI Key | DOUKEKLEUAGITQ-UPWXJBBJSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C21H24ClNO4 |
| Molecular Weight | 389.90 g/mol |
| Exact Mass | 389.1393859 g/mol |
| Topological Polar Surface Area (TPSA) | 72.50 Ų |
| XlogP | 4.80 |
| Atomic LogP (AlogP) | 3.87 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of [(7R)-5-chloro-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-7-methyl-6,8-dioxo-2H-isoquinolin-7-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/dd4b8c10-82bc-11ee-aefd-4155a21ff1a2.jpg "2D Structure of [(7R)-5-chloro-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-7-methyl-6,8-dioxo-2H-isoquinolin-7-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9920 | 99.20% |
| Caco-2 | + | 0.5873 | 58.73% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.4266 | 42.66% |
| OATP2B1 inhibitior | - | 0.8565 | 85.65% |
| OATP1B1 inhibitior | + | 0.7657 | 76.57% |
| OATP1B3 inhibitior | + | 0.9266 | 92.66% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.9095 | 90.95% |
| P-glycoprotein inhibitior | - | 0.4572 | 45.72% |
| P-glycoprotein substrate | - | 0.6718 | 67.18% |
| CYP3A4 substrate | + | 0.6333 | 63.33% |
| CYP2C9 substrate | + | 0.6236 | 62.36% |
| CYP2D6 substrate | - | 0.8748 | 87.48% |
| CYP3A4 inhibition | - | 0.7564 | 75.64% |
| CYP2C9 inhibition | - | 0.5672 | 56.72% |
| CYP2C19 inhibition | + | 0.5814 | 58.14% |
| CYP2D6 inhibition | - | 0.8105 | 81.05% |
| CYP1A2 inhibition | + | 0.6000 | 60.00% |
| CYP2C8 inhibition | + | 0.5595 | 55.95% |
| CYP inhibitory promiscuity | + | 0.8573 | 85.73% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8342 | 83.42% |
| Carcinogenicity (trinary) | Non-required | 0.4099 | 40.99% |
| Eye corrosion | - | 0.9844 | 98.44% |
| Eye irritation | - | 0.9789 | 97.89% |
| Skin irritation | - | 0.7227 | 72.27% |
| Skin corrosion | - | 0.9173 | 91.73% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8110 | 81.10% |
| Micronuclear | + | 0.5400 | 54.00% |
| Hepatotoxicity | + | 0.6177 | 61.77% |
| skin sensitisation | - | 0.8084 | 80.84% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | + | 0.5373 | 53.73% |
| Acute Oral Toxicity (c) | III | 0.5988 | 59.88% |
| Estrogen receptor binding | + | 0.8706 | 87.06% |
| Androgen receptor binding | + | 0.7368 | 73.68% |
| Thyroid receptor binding | + | 0.6982 | 69.82% |
| Glucocorticoid receptor binding | + | 0.6682 | 66.82% |
| Aromatase binding | + | 0.6630 | 66.30% |
| PPAR gamma | + | 0.8302 | 83.02% |
| Honey bee toxicity | - | 0.7888 | 78.88% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9725 | 97.25% |
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 | 98.50% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.29% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.27% | 91.11% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 95.41% | 94.75% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.86% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.61% | 90.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.69% | 86.33% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 89.15% | 92.29% |
| CHEMBL236 | P41143 | Delta opioid receptor | 86.68% | 99.35% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.16% | 94.73% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.90% | 90.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.82% | 95.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.66% | 96.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.60% | 91.07% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.70% | 96.95% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.29% | 95.50% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 82.05% | 89.34% |
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 | 46888543 |
| LOTUS | LTS0124081 |
| wikiData | Q104986201 |