2-(3-Hexanoyl-9a-methyl-2,9-dioxo-6-prop-1-enylfuro[3,2-g]isoquinolin-7-yl)butanedioic acid
| Internal ID | 928e4e71-75c2-4b84-9bf5-fd3d6ec05ca1 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives |
| IUPAC Name | 2-(3-hexanoyl-9a-methyl-2,9-dioxo-6-prop-1-enylfuro[3,2-g]isoquinolin-7-yl)butanedioic acid |
| SMILES (Canonical) | CCCCCC(=O)C1=C2C=C3C=C(N(C=C3C(=O)C2(OC1=O)C)C(CC(=O)O)C(=O)O)C=CC |
| SMILES (Isomeric) | CCCCCC(=O)C1=C2C=C3C=C(N(C=C3C(=O)C2(OC1=O)C)C(CC(=O)O)C(=O)O)C=CC |
| InChI | InChI=1S/C25H27NO8/c1-4-6-7-9-19(27)21-17-11-14-10-15(8-5-2)26(18(23(31)32)12-20(28)29)13-16(14)22(30)25(17,3)34-24(21)33/h5,8,10-11,13,18H,4,6-7,9,12H2,1-3H3,(H,28,29)(H,31,32) |
| InChI Key | JKTFAORQBJNZHV-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H27NO8 |
| Molecular Weight | 469.50 g/mol |
| Exact Mass | 469.17366682 g/mol |
| Topological Polar Surface Area (TPSA) | 138.00 Ų |
| XlogP | 2.50 |
| Atomic LogP (AlogP) | 2.84 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
![2D Structure of 2-(3-Hexanoyl-9a-methyl-2,9-dioxo-6-prop-1-enylfuro[3,2-g]isoquinolin-7-yl)butanedioic acid](https://plantaedb.com/storage/docs/compounds/2023/11/2-3-hexanoyl-9a-methyl-29-dioxo-6-prop-1-enylfuro32-gisoquinolin-7-ylbutanedioic-acid.jpg "2D Structure of 2-(3-Hexanoyl-9a-methyl-2,9-dioxo-6-prop-1-enylfuro[3,2-g]isoquinolin-7-yl)butanedioic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9656 | 96.56% |
| Caco-2 | - | 0.6794 | 67.94% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.4692 | 46.92% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7391 | 73.91% |
| OATP1B3 inhibitior | + | 0.9340 | 93.40% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.9559 | 95.59% |
| P-glycoprotein inhibitior | + | 0.6472 | 64.72% |
| P-glycoprotein substrate | + | 0.5648 | 56.48% |
| CYP3A4 substrate | + | 0.6385 | 63.85% |
| CYP2C9 substrate | + | 0.5904 | 59.04% |
| CYP2D6 substrate | - | 0.8983 | 89.83% |
| CYP3A4 inhibition | - | 0.6800 | 68.00% |
| CYP2C9 inhibition | - | 0.8659 | 86.59% |
| CYP2C19 inhibition | - | 0.8343 | 83.43% |
| CYP2D6 inhibition | - | 0.8370 | 83.70% |
| CYP1A2 inhibition | - | 0.6473 | 64.73% |
| CYP2C8 inhibition | + | 0.5851 | 58.51% |
| CYP inhibitory promiscuity | - | 0.7686 | 76.86% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Danger | 0.4638 | 46.38% |
| Eye corrosion | - | 0.9863 | 98.63% |
| Eye irritation | - | 0.9403 | 94.03% |
| Skin irritation | - | 0.6944 | 69.44% |
| Skin corrosion | - | 0.9053 | 90.53% |
| Ames mutagenesis | - | 0.7600 | 76.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3999 | 39.99% |
| Micronuclear | + | 0.5800 | 58.00% |
| Hepatotoxicity | - | 0.5449 | 54.49% |
| skin sensitisation | - | 0.8442 | 84.42% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.9625 | 96.25% |
| Nephrotoxicity | - | 0.7807 | 78.07% |
| Acute Oral Toxicity (c) | III | 0.5471 | 54.71% |
| Estrogen receptor binding | + | 0.7554 | 75.54% |
| Androgen receptor binding | + | 0.7203 | 72.03% |
| Thyroid receptor binding | - | 0.5164 | 51.64% |
| Glucocorticoid receptor binding | + | 0.7993 | 79.93% |
| Aromatase binding | + | 0.6473 | 64.73% |
| PPAR gamma | + | 0.5723 | 57.23% |
| Honey bee toxicity | - | 0.8797 | 87.97% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.5050 | 50.50% |
| Fish aquatic toxicity | + | 0.9050 | 90.50% |
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 | 99.44% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.47% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.33% | 86.33% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 95.18% | 95.17% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 94.47% | 89.63% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.23% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.09% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.93% | 90.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.68% | 95.56% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 85.36% | 92.08% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 85.10% | 93.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.69% | 93.56% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 83.80% | 85.94% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.17% | 96.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.10% | 89.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.02% | 94.45% |
| CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 80.09% | 80.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 85191539 |
| LOTUS | LTS0237914 |
| wikiData | Q104169640 |