5-Hydroxy-8-methoxy-3-[(E)-1-pentenyl]isocoumarin
| Internal ID | 4b3cf175-1a37-43df-a39c-254e4e24955e |
| Taxonomy | Phenylpropanoids and polyketides > Isocoumarins and derivatives |
| IUPAC Name | 5-hydroxy-8-methoxy-3-[(E)-pent-1-enyl]isochromen-1-one |
| SMILES (Canonical) | CCCC=CC1=CC2=C(C=CC(=C2C(=O)O1)OC)O |
| SMILES (Isomeric) | CCC/C=C/C1=CC2=C(C=CC(=C2C(=O)O1)OC)O |
| InChI | InChI=1S/C15H16O4/c1-3-4-5-6-10-9-11-12(16)7-8-13(18-2)14(11)15(17)19-10/h5-9,16H,3-4H2,1-2H3/b6-5+ |
| InChI Key | TWVHUVBOFFNFOX-AATRIKPKSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C15H16O4 |
| Molecular Weight | 260.28 g/mol |
| Exact Mass | 260.10485899 g/mol |
| Topological Polar Surface Area (TPSA) | 55.80 Ų |
| XlogP | 3.50 |
| Atomic LogP (AlogP) | 3.32 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| 5-hydroxy-8-methoxy-3-[(E)-pent-1-enyl]isochromen-1-one |
| 5-hydroxy-8-methoxy-3-((E)-pent-1-enyl)isochromen-1-one |
| RefChem:906380 |
| 5-H-8-MPIC |
| 5-Hydroxy-8-methoxy-3-[(E)-1-pentenyl]isocoumarin |
| CHEBI:219771 |
![2D Structure of 5-Hydroxy-8-methoxy-3-[(E)-1-pentenyl]isocoumarin](https://plantaedb.com/storage/docs/compounds/2023/11/5-hydroxy-8-methoxy-3-e-1-pentenylisocoumarin.jpg "2D Structure of 5-Hydroxy-8-methoxy-3-[(E)-1-pentenyl]isocoumarin")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9789 | 97.89% |
| Caco-2 | + | 0.7928 | 79.28% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Plasma membrane | 0.5603 | 56.03% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8783 | 87.83% |
| OATP1B3 inhibitior | + | 0.9513 | 95.13% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.6631 | 66.31% |
| P-glycoprotein inhibitior | - | 0.5620 | 56.20% |
| P-glycoprotein substrate | - | 0.6868 | 68.68% |
| CYP3A4 substrate | + | 0.5182 | 51.82% |
| CYP2C9 substrate | - | 0.5603 | 56.03% |
| CYP2D6 substrate | - | 0.8440 | 84.40% |
| CYP3A4 inhibition | - | 0.5549 | 55.49% |
| CYP2C9 inhibition | - | 0.6770 | 67.70% |
| CYP2C19 inhibition | - | 0.5547 | 55.47% |
| CYP2D6 inhibition | - | 0.8493 | 84.93% |
| CYP1A2 inhibition | + | 0.5509 | 55.09% |
| CYP2C8 inhibition | + | 0.5000 | 50.00% |
| CYP inhibitory promiscuity | + | 0.5845 | 58.45% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.5626 | 56.26% |
| Eye corrosion | - | 0.9660 | 96.60% |
| Eye irritation | + | 0.5392 | 53.92% |
| Skin irritation | - | 0.7855 | 78.55% |
| Skin corrosion | - | 0.9629 | 96.29% |
| Ames mutagenesis | + | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4896 | 48.96% |
| Micronuclear | - | 0.5400 | 54.00% |
| Hepatotoxicity | - | 0.5968 | 59.68% |
| skin sensitisation | - | 0.8323 | 83.23% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.6556 | 65.56% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | - | 0.7785 | 77.85% |
| Acute Oral Toxicity (c) | III | 0.5390 | 53.90% |
| Estrogen receptor binding | + | 0.9481 | 94.81% |
| Androgen receptor binding | + | 0.8702 | 87.02% |
| Thyroid receptor binding | + | 0.6040 | 60.40% |
| Glucocorticoid receptor binding | + | 0.8733 | 87.33% |
| Aromatase binding | + | 0.8752 | 87.52% |
| PPAR gamma | + | 0.8208 | 82.08% |
| Honey bee toxicity | - | 0.9203 | 92.03% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9650 | 96.50% |
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 |
|---|---|---|---|---|
| CHEMBL1951 | P21397 | Monoamine oxidase A | 98.11% | 91.49% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.07% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.28% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.54% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.43% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.52% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.79% | 89.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.26% | 94.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.76% | 94.73% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.63% | 96.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 85.41% | 98.75% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.69% | 94.45% |
| CHEMBL2085 | P14174 | Macrophage migration inhibitory factor | 80.92% | 80.78% |
| CHEMBL3194 | P02766 | Transthyretin | 80.73% | 90.71% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.05% | 92.62% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 12132831 |
| LOTUS | LTS0115225 |
| wikiData | Q77568272 |