6-[5-(1-carboxy-4-N-carboxylate)-3-methylpent-2-enyl]-7-hydroxy-5-methoxy-4-methylphthalan-1-one
| Internal ID | feb79891-ebe6-4f9d-9760-e57f79fb3345 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Amino acids and derivatives > Gamma amino acids and derivatives |
| IUPAC Name | 4-[[6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]amino]butanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H27NO7/c1-12(7-9-16(23)22-10-4-5-17(24)25)6-8-14-19(26)18-15(11-29-21(18)27)13(2)20(14)28-3/h6,26H,4-5,7-11H2,1-3H3,(H,22,23)(H,24,25) |
| InChI Key | WZYZXNKYQQZNNV-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C21H27NO7 |
| Molecular Weight | 405.40 g/mol |
| Exact Mass | 405.17875220 g/mol |
| Topological Polar Surface Area (TPSA) | 122.00 Ų |
| XlogP | 2.80 |
| Atomic LogP (AlogP) | 2.63 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
![2D Structure of 6-[5-(1-carboxy-4-N-carboxylate)-3-methylpent-2-enyl]-7-hydroxy-5-methoxy-4-methylphthalan-1-one](https://plantaedb.com/storage/docs/compounds/2023/11/6-5-1-carboxy-4-n-carboxylate-3-methylpent-2-enyl-7-hydroxy-5-methoxy-4-methylphthalan-1-one.jpg "2D Structure of 6-[5-(1-carboxy-4-N-carboxylate)-3-methylpent-2-enyl]-7-hydroxy-5-methoxy-4-methylphthalan-1-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9864 | 98.64% |
| Caco-2 | - | 0.7057 | 70.57% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.7113 | 71.13% |
| OATP2B1 inhibitior | - | 0.8584 | 85.84% |
| OATP1B1 inhibitior | + | 0.9051 | 90.51% |
| OATP1B3 inhibitior | + | 0.9341 | 93.41% |
| MATE1 inhibitior | - | 0.9018 | 90.18% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.5672 | 56.72% |
| P-glycoprotein inhibitior | - | 0.6864 | 68.64% |
| P-glycoprotein substrate | - | 0.5816 | 58.16% |
| CYP3A4 substrate | + | 0.6285 | 62.85% |
| CYP2C9 substrate | - | 0.6110 | 61.10% |
| CYP2D6 substrate | - | 0.8676 | 86.76% |
| CYP3A4 inhibition | + | 0.7537 | 75.37% |
| CYP2C9 inhibition | - | 0.8424 | 84.24% |
| CYP2C19 inhibition | - | 0.8255 | 82.55% |
| CYP2D6 inhibition | - | 0.8431 | 84.31% |
| CYP1A2 inhibition | - | 0.5000 | 50.00% |
| CYP2C8 inhibition | + | 0.4754 | 47.54% |
| CYP inhibitory promiscuity | - | 0.7024 | 70.24% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.5838 | 58.38% |
| Eye corrosion | - | 0.9906 | 99.06% |
| Eye irritation | - | 0.8793 | 87.93% |
| Skin irritation | - | 0.7873 | 78.73% |
| Skin corrosion | - | 0.9428 | 94.28% |
| Ames mutagenesis | + | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5253 | 52.53% |
| Micronuclear | + | 0.5200 | 52.00% |
| Hepatotoxicity | + | 0.7875 | 78.75% |
| skin sensitisation | - | 0.8666 | 86.66% |
| Respiratory toxicity | + | 0.8333 | 83.33% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | - | 0.8668 | 86.68% |
| Acute Oral Toxicity (c) | III | 0.5770 | 57.70% |
| Estrogen receptor binding | + | 0.7452 | 74.52% |
| Androgen receptor binding | - | 0.5178 | 51.78% |
| Thyroid receptor binding | - | 0.4946 | 49.46% |
| Glucocorticoid receptor binding | + | 0.6598 | 65.98% |
| Aromatase binding | + | 0.7246 | 72.46% |
| PPAR gamma | + | 0.8404 | 84.04% |
| Honey bee toxicity | - | 0.8875 | 88.75% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.7100 | 71.00% |
| Fish aquatic toxicity | + | 0.9517 | 95.17% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.59% | 91.11% |
| CHEMBL2002 | P12268 | Inosine-5'-monophosphate dehydrogenase 2 | 98.09% | 98.21% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.64% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 96.02% | 99.17% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 95.41% | 99.23% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 93.34% | 95.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.94% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.93% | 94.45% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 88.42% | 97.21% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 87.59% | 95.64% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.81% | 94.73% |
| CHEMBL2535 | P11166 | Glucose transporter | 86.19% | 98.75% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 85.92% | 82.38% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.08% | 91.19% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 84.15% | 93.00% |
| CHEMBL2664 | P23526 | Adenosylhomocysteinase | 83.13% | 86.67% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.36% | 86.33% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.17% | 95.50% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 80.63% | 96.09% |
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 | 139590660 |
| LOTUS | LTS0247994 |
| wikiData | Q104200785 |