(2S)-2-[(9aR)-3-hexanoyl-9a-methyl-2,9-dioxo-6-[(E)-prop-1-enyl]uro[3,2-g]isoquinolin-7-yl]propanoic acid
| Internal ID | e0136e35-8711-4632-a231-4b1a0559d06d |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Alanine and derivatives |
| IUPAC Name | (2S)-2-[(9aR)-3-hexanoyl-9a-methyl-2,9-dioxo-6-[(E)-prop-1-enyl]furo[3,2-g]isoquinolin-7-yl]propanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H27NO6/c1-5-7-8-10-19(26)20-18-12-15-11-16(9-6-2)25(14(3)22(28)29)13-17(15)21(27)24(18,4)31-23(20)30/h6,9,11-14H,5,7-8,10H2,1-4H3,(H,28,29)/b9-6+/t14-,24+/m0/s1 |
| InChI Key | XMFXGIQZMVOSTB-CUBAIVPCSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H27NO6 |
| Molecular Weight | 425.50 g/mol |
| Exact Mass | 425.18383758 g/mol |
| Topological Polar Surface Area (TPSA) | 101.00 Ų |
| XlogP | 3.40 |
| Atomic LogP (AlogP) | 3.39 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 8 |
| (2S)-2-[(9aR)-3-hexanoyl-9a-methyl-2,9-dioxo-6-[(E)-prop-1-enyl]uro[3,2-g]isoquinolin-7-yl]propanoic acid |
![2D Structure of (2S)-2-[(9aR)-3-hexanoyl-9a-methyl-2,9-dioxo-6-[(E)-prop-1-enyl]uro[3,2-g]isoquinolin-7-yl]propanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/0a5114e0-8408-11ee-8d29-7543d2d4335b.jpg "2D Structure of (2S)-2-[(9aR)-3-hexanoyl-9a-methyl-2,9-dioxo-6-[(E)-prop-1-enyl]uro[3,2-g]isoquinolin-7-yl]propanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9211 | 92.11% |
| Caco-2 | + | 0.5285 | 52.85% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.5262 | 52.62% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7407 | 74.07% |
| OATP1B3 inhibitior | + | 0.9316 | 93.16% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.9732 | 97.32% |
| P-glycoprotein inhibitior | + | 0.6752 | 67.52% |
| P-glycoprotein substrate | + | 0.5309 | 53.09% |
| CYP3A4 substrate | + | 0.6122 | 61.22% |
| CYP2C9 substrate | + | 0.5904 | 59.04% |
| CYP2D6 substrate | - | 0.8983 | 89.83% |
| CYP3A4 inhibition | - | 0.7491 | 74.91% |
| CYP2C9 inhibition | - | 0.8538 | 85.38% |
| CYP2C19 inhibition | - | 0.7929 | 79.29% |
| CYP2D6 inhibition | - | 0.7925 | 79.25% |
| CYP1A2 inhibition | - | 0.5403 | 54.03% |
| CYP2C8 inhibition | + | 0.4543 | 45.43% |
| CYP inhibitory promiscuity | - | 0.6892 | 68.92% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Danger | 0.4293 | 42.93% |
| Eye corrosion | - | 0.9863 | 98.63% |
| Eye irritation | - | 0.9465 | 94.65% |
| Skin irritation | - | 0.6886 | 68.86% |
| Skin corrosion | - | 0.8914 | 89.14% |
| Ames mutagenesis | - | 0.7800 | 78.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6710 | 67.10% |
| Micronuclear | + | 0.5400 | 54.00% |
| Hepatotoxicity | - | 0.5426 | 54.26% |
| skin sensitisation | - | 0.8384 | 83.84% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | - | 0.6705 | 67.05% |
| Acute Oral Toxicity (c) | III | 0.6407 | 64.07% |
| Estrogen receptor binding | + | 0.7146 | 71.46% |
| Androgen receptor binding | + | 0.6852 | 68.52% |
| Thyroid receptor binding | + | 0.5381 | 53.81% |
| Glucocorticoid receptor binding | + | 0.7622 | 76.22% |
| Aromatase binding | + | 0.6510 | 65.10% |
| PPAR gamma | + | 0.6387 | 63.87% |
| Honey bee toxicity | - | 0.9070 | 90.70% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5050 | 50.50% |
| Fish aquatic toxicity | + | 0.9340 | 93.40% |
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 | 98.86% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 96.33% | 90.17% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 95.93% | 89.63% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.52% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.11% | 96.09% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 93.23% | 95.17% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 92.97% | 85.94% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.73% | 97.25% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.13% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.68% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.83% | 95.56% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.05% | 93.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.00% | 99.23% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 85.37% | 96.47% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 84.20% | 90.24% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.80% | 93.00% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 82.21% | 98.03% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.14% | 94.45% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 80.45% | 92.86% |
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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| PubChem | 10574388 |
| LOTUS | LTS0066946 |
| wikiData | Q105330747 |