5-[5-Chloro-3-(3,5-dimethylhepta-1,3-dienyl)-2-(2-hydroxyethyl)-7-methyl-6,8-dioxoisoquinolin-7-yl]oxy-3-methyl-5-oxopent-3-enoic acid
| Internal ID | bf4cffaa-05ce-4147-a0f3-6f8c99288475 |
| Taxonomy | Organoheterocyclic compounds > Isoquinolines and derivatives > Isoquinolones and derivatives |
| IUPAC Name | 5-[5-chloro-3-(3,5-dimethylhepta-1,3-dienyl)-2-(2-hydroxyethyl)-7-methyl-6,8-dioxoisoquinolin-7-yl]oxy-3-methyl-5-oxopent-3-enoic acid |
| SMILES (Canonical) | CCC(C)C=C(C)C=CC1=CC2=C(C(=O)C(C(=O)C2=CN1CCO)(C)OC(=O)C=C(C)CC(=O)O)Cl |
| SMILES (Isomeric) | CCC(C)C=C(C)C=CC1=CC2=C(C(=O)C(C(=O)C2=CN1CCO)(C)OC(=O)C=C(C)CC(=O)O)Cl |
| InChI | InChI=1S/C27H32ClNO7/c1-6-16(2)11-17(3)7-8-19-14-20-21(15-29(19)9-10-30)25(34)27(5,26(35)24(20)28)36-23(33)13-18(4)12-22(31)32/h7-8,11,13-16,30H,6,9-10,12H2,1-5H3,(H,31,32) |
| InChI Key | ZRVRVSKUBHAMCG-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H32ClNO7 |
| Molecular Weight | 518.00 g/mol |
| Exact Mass | 517.1867301 g/mol |
| Topological Polar Surface Area (TPSA) | 121.00 Ų |
| XlogP | 4.80 |
| Atomic LogP (AlogP) | 3.98 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
![2D Structure of 5-[5-Chloro-3-(3,5-dimethylhepta-1,3-dienyl)-2-(2-hydroxyethyl)-7-methyl-6,8-dioxoisoquinolin-7-yl]oxy-3-methyl-5-oxopent-3-enoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/5f725b50-81dd-11ee-bf46-13d91f41c3c1.jpg "2D Structure of 5-[5-Chloro-3-(3,5-dimethylhepta-1,3-dienyl)-2-(2-hydroxyethyl)-7-methyl-6,8-dioxoisoquinolin-7-yl]oxy-3-methyl-5-oxopent-3-enoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9011 | 90.11% |
| Caco-2 | - | 0.7225 | 72.25% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.5160 | 51.60% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7908 | 79.08% |
| OATP1B3 inhibitior | + | 0.9119 | 91.19% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.9943 | 99.43% |
| P-glycoprotein inhibitior | + | 0.8166 | 81.66% |
| P-glycoprotein substrate | + | 0.6069 | 60.69% |
| CYP3A4 substrate | + | 0.6916 | 69.16% |
| CYP2C9 substrate | + | 0.6052 | 60.52% |
| CYP2D6 substrate | - | 0.9019 | 90.19% |
| CYP3A4 inhibition | - | 0.5629 | 56.29% |
| CYP2C9 inhibition | - | 0.6971 | 69.71% |
| CYP2C19 inhibition | - | 0.6931 | 69.31% |
| CYP2D6 inhibition | - | 0.7431 | 74.31% |
| CYP1A2 inhibition | - | 0.6661 | 66.61% |
| CYP2C8 inhibition | + | 0.5959 | 59.59% |
| CYP inhibitory promiscuity | + | 0.5464 | 54.64% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Danger | 0.4125 | 41.25% |
| Eye corrosion | - | 0.9818 | 98.18% |
| Eye irritation | - | 0.9528 | 95.28% |
| Skin irritation | - | 0.7255 | 72.55% |
| Skin corrosion | - | 0.9169 | 91.69% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8049 | 80.49% |
| Micronuclear | + | 0.6300 | 63.00% |
| Hepatotoxicity | + | 0.5375 | 53.75% |
| skin sensitisation | - | 0.8358 | 83.58% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | - | 0.6799 | 67.99% |
| Acute Oral Toxicity (c) | III | 0.6610 | 66.10% |
| Estrogen receptor binding | + | 0.7358 | 73.58% |
| Androgen receptor binding | + | 0.7780 | 77.80% |
| Thyroid receptor binding | + | 0.6475 | 64.75% |
| Glucocorticoid receptor binding | + | 0.7520 | 75.20% |
| Aromatase binding | + | 0.6236 | 62.36% |
| PPAR gamma | + | 0.7037 | 70.37% |
| Honey bee toxicity | - | 0.8177 | 81.77% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.6819 | 68.19% |
| Fish aquatic toxicity | - | 0.3711 | 37.11% |
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 | 99.01% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.87% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.69% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.64% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.12% | 90.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.62% | 86.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 90.87% | 96.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.13% | 95.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 89.18% | 90.00% |
| CHEMBL236 | P41143 | Delta opioid receptor | 87.95% | 99.35% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 87.93% | 91.07% |
| CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 84.89% | 80.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 83.48% | 99.15% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 81.90% | 86.92% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.03% | 99.17% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.61% | 91.19% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162900607 |
| LOTUS | LTS0242748 |
| wikiData | Q104202731 |