4-[5-Chloro-6a-methyl-9-(2-methylbut-2-enoyl)-3-(3-methylpent-1-enyl)-6,8-dioxofuro[2,3-h]isoquinolin-2-yl]butanoic acid
| Internal ID | b93a58bb-14ed-4903-a40e-e3204f3c71e5 |
| Taxonomy | Organoheterocyclic compounds > Isoquinolines and derivatives > Isoquinolones and derivatives |
| IUPAC Name | 4-[5-chloro-6a-methyl-9-(2-methylbut-2-enoyl)-3-(3-methylpent-1-enyl)-6,8-dioxofuro[2,3-h]isoquinolin-2-yl]butanoic acid |
| SMILES (Canonical) | CCC(C)C=CC1=CC2=C(C(=O)C3(C(=C(C(=O)O3)C(=O)C(=CC)C)C2=CN1CCCC(=O)O)C)Cl |
| SMILES (Isomeric) | CCC(C)C=CC1=CC2=C(C(=O)C3(C(=C(C(=O)O3)C(=O)C(=CC)C)C2=CN1CCCC(=O)O)C)Cl |
| InChI | InChI=1S/C27H30ClNO6/c1-6-15(3)10-11-17-13-18-19(14-29(17)12-8-9-20(30)31)22-21(24(32)16(4)7-2)26(34)35-27(22,5)25(33)23(18)28/h7,10-11,13-15H,6,8-9,12H2,1-5H3,(H,30,31) |
| InChI Key | SRHMVVABWPFZIM-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H30ClNO6 |
| Molecular Weight | 500.00 g/mol |
| Exact Mass | 499.1761654 g/mol |
| Topological Polar Surface Area (TPSA) | 101.00 Ų |
| XlogP | 4.20 |
| Atomic LogP (AlogP) | 4.76 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
![2D Structure of 4-[5-Chloro-6a-methyl-9-(2-methylbut-2-enoyl)-3-(3-methylpent-1-enyl)-6,8-dioxofuro[2,3-h]isoquinolin-2-yl]butanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/bac97450-8194-11ee-894d-bb2751100f26.jpg "2D Structure of 4-[5-Chloro-6a-methyl-9-(2-methylbut-2-enoyl)-3-(3-methylpent-1-enyl)-6,8-dioxofuro[2,3-h]isoquinolin-2-yl]butanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9783 | 97.83% |
| Caco-2 | - | 0.6280 | 62.80% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.4144 | 41.44% |
| OATP2B1 inhibitior | - | 0.8596 | 85.96% |
| OATP1B1 inhibitior | + | 0.7745 | 77.45% |
| OATP1B3 inhibitior | + | 0.9241 | 92.41% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7794 | 77.94% |
| BSEP inhibitior | + | 0.9930 | 99.30% |
| P-glycoprotein inhibitior | + | 0.8000 | 80.00% |
| P-glycoprotein substrate | - | 0.5057 | 50.57% |
| CYP3A4 substrate | + | 0.6970 | 69.70% |
| CYP2C9 substrate | + | 0.5841 | 58.41% |
| CYP2D6 substrate | - | 0.9027 | 90.27% |
| CYP3A4 inhibition | - | 0.7203 | 72.03% |
| CYP2C9 inhibition | - | 0.7047 | 70.47% |
| CYP2C19 inhibition | - | 0.6684 | 66.84% |
| CYP2D6 inhibition | - | 0.8083 | 80.83% |
| CYP1A2 inhibition | - | 0.6782 | 67.82% |
| CYP2C8 inhibition | + | 0.5754 | 57.54% |
| CYP inhibitory promiscuity | - | 0.6918 | 69.18% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8700 | 87.00% |
| Carcinogenicity (trinary) | Danger | 0.5178 | 51.78% |
| Eye corrosion | - | 0.9829 | 98.29% |
| Eye irritation | - | 0.9673 | 96.73% |
| Skin irritation | - | 0.7169 | 71.69% |
| Skin corrosion | - | 0.9027 | 90.27% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4526 | 45.26% |
| Micronuclear | + | 0.5400 | 54.00% |
| Hepatotoxicity | + | 0.5928 | 59.28% |
| skin sensitisation | - | 0.8383 | 83.83% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | - | 0.7109 | 71.09% |
| Acute Oral Toxicity (c) | III | 0.6082 | 60.82% |
| Estrogen receptor binding | + | 0.7422 | 74.22% |
| Androgen receptor binding | + | 0.8075 | 80.75% |
| Thyroid receptor binding | + | 0.6302 | 63.02% |
| Glucocorticoid receptor binding | + | 0.8020 | 80.20% |
| Aromatase binding | + | 0.6156 | 61.56% |
| PPAR gamma | + | 0.7626 | 76.26% |
| Honey bee toxicity | - | 0.8288 | 82.88% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.8834 | 88.34% |
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 | 99.22% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.16% | 91.11% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 95.22% | 85.94% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.74% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.73% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.58% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.76% | 94.73% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 89.22% | 93.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 87.13% | 96.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.07% | 86.33% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.64% | 90.17% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 85.21% | 96.77% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.17% | 94.45% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 84.08% | 93.00% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 83.33% | 89.63% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.80% | 100.00% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 82.21% | 100.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.18% | 99.17% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 82.16% | 82.69% |
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 | 78108621 |
| LOTUS | LTS0234458 |
| wikiData | Q104197571 |