[(7S)-7-methyl-6,8-dioxo-3-[(E)-prop-1-enyl]isochromen-7-yl] 4-hydroxy-2,6-dimethoxybenzoate
| Internal ID | 56f2c7d9-8201-4dbe-9824-b0539a8f5451 |
| Taxonomy | Organoheterocyclic compounds > Azaphilones |
| IUPAC Name | [(7S)-7-methyl-6,8-dioxo-3-[(E)-prop-1-enyl]isochromen-7-yl] 4-hydroxy-2,6-dimethoxybenzoate |
| SMILES (Canonical) | CC=CC1=CC2=CC(=O)C(C(=O)C2=CO1)(C)OC(=O)C3=C(C=C(C=C3OC)O)OC |
| SMILES (Isomeric) | C/C=C/C1=CC2=CC(=O)[C@](C(=O)C2=CO1)(C)OC(=O)C3=C(C=C(C=C3OC)O)OC |
| InChI | InChI=1S/C22H20O8/c1-5-6-14-7-12-8-18(24)22(2,20(25)15(12)11-29-14)30-21(26)19-16(27-3)9-13(23)10-17(19)28-4/h5-11,23H,1-4H3/b6-5+/t22-/m0/s1 |
| InChI Key | YARFJXDESJAETQ-BDNZGDGKSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H20O8 |
| Molecular Weight | 412.40 g/mol |
| Exact Mass | 412.11581759 g/mol |
| Topological Polar Surface Area (TPSA) | 108.00 Ų |
| XlogP | 2.60 |
| Atomic LogP (AlogP) | 2.78 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of [(7S)-7-methyl-6,8-dioxo-3-[(E)-prop-1-enyl]isochromen-7-yl] 4-hydroxy-2,6-dimethoxybenzoate](https://plantaedb.com/storage/docs/compounds/2023/11/7s-7-methyl-68-dioxo-3-e-prop-1-enylisochromen-7-yl-4-hydroxy-26-dimethoxybenzoate.jpg "2D Structure of [(7S)-7-methyl-6,8-dioxo-3-[(E)-prop-1-enyl]isochromen-7-yl] 4-hydroxy-2,6-dimethoxybenzoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9841 | 98.41% |
| Caco-2 | + | 0.5904 | 59.04% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7105 | 71.05% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7701 | 77.01% |
| OATP1B3 inhibitior | + | 0.9539 | 95.39% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.6955 | 69.55% |
| P-glycoprotein inhibitior | + | 0.8348 | 83.48% |
| P-glycoprotein substrate | - | 0.5939 | 59.39% |
| CYP3A4 substrate | + | 0.6302 | 63.02% |
| CYP2C9 substrate | - | 0.8074 | 80.74% |
| CYP2D6 substrate | - | 0.8784 | 87.84% |
| CYP3A4 inhibition | - | 0.6628 | 66.28% |
| CYP2C9 inhibition | - | 0.8793 | 87.93% |
| CYP2C19 inhibition | - | 0.6637 | 66.37% |
| CYP2D6 inhibition | - | 0.9054 | 90.54% |
| CYP1A2 inhibition | - | 0.6247 | 62.47% |
| CYP2C8 inhibition | + | 0.7463 | 74.63% |
| CYP inhibitory promiscuity | - | 0.6142 | 61.42% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9718 | 97.18% |
| Carcinogenicity (trinary) | Danger | 0.5113 | 51.13% |
| Eye corrosion | - | 0.9813 | 98.13% |
| Eye irritation | - | 0.6863 | 68.63% |
| Skin irritation | - | 0.6291 | 62.91% |
| Skin corrosion | - | 0.9579 | 95.79% |
| Ames mutagenesis | + | 0.6246 | 62.46% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7279 | 72.79% |
| Micronuclear | + | 0.7159 | 71.59% |
| Hepatotoxicity | + | 0.6000 | 60.00% |
| skin sensitisation | - | 0.8025 | 80.25% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.6250 | 62.50% |
| Nephrotoxicity | + | 0.6523 | 65.23% |
| Acute Oral Toxicity (c) | III | 0.4865 | 48.65% |
| Estrogen receptor binding | + | 0.8899 | 88.99% |
| Androgen receptor binding | + | 0.6886 | 68.86% |
| Thyroid receptor binding | + | 0.6332 | 63.32% |
| Glucocorticoid receptor binding | + | 0.7321 | 73.21% |
| Aromatase binding | + | 0.6113 | 61.13% |
| PPAR gamma | + | 0.7408 | 74.08% |
| Honey bee toxicity | - | 0.8187 | 81.87% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9709 | 97.09% |
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 | 98.72% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.76% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.18% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.60% | 96.09% |
| CHEMBL3194 | P02766 | Transthyretin | 87.61% | 90.71% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.95% | 94.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 85.75% | 98.75% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.29% | 99.17% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.28% | 90.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.45% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.65% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.11% | 89.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.07% | 94.73% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.16% | 91.07% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.81% | 96.00% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 81.22% | 90.20% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 81.22% | 94.42% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.00% | 95.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 102394684 |
| LOTUS | LTS0207104 |
| wikiData | Q105345535 |