Methyl 3,5-dimethoxy-2-(5-oxo-3-prop-1-enyl-2,7-dioxabicyclo[4.1.0]hept-3-ene-6-carbonyl)benzoate
| Internal ID | 89c66296-9236-4446-a846-63e9dc72e9ab |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones |
| IUPAC Name | methyl 3,5-dimethoxy-2-(5-oxo-3-prop-1-enyl-2,7-dioxabicyclo[4.1.0]hept-3-ene-6-carbonyl)benzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H18O8/c1-5-6-10-9-14(20)19(18(26-10)27-19)16(21)15-12(17(22)25-4)7-11(23-2)8-13(15)24-3/h5-9,18H,1-4H3 |
| InChI Key | MBAPGCKKDRYSNP-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C19H18O8 |
| Molecular Weight | 374.30 g/mol |
| Exact Mass | 374.10016753 g/mol |
| Topological Polar Surface Area (TPSA) | 101.00 Ų |
| XlogP | 2.10 |
| Atomic LogP (AlogP) | 1.83 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of Methyl 3,5-dimethoxy-2-(5-oxo-3-prop-1-enyl-2,7-dioxabicyclo[4.1.0]hept-3-ene-6-carbonyl)benzoate](https://plantaedb.com/storage/docs/compounds/2023/11/methyl-35-dimethoxy-2-5-oxo-3-prop-1-enyl-27-dioxabicyclo410hept-3-ene-6-carbonylbenzoate.jpg "2D Structure of Methyl 3,5-dimethoxy-2-(5-oxo-3-prop-1-enyl-2,7-dioxabicyclo[4.1.0]hept-3-ene-6-carbonyl)benzoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9705 | 97.05% |
| Caco-2 | + | 0.7510 | 75.10% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.6071 | 60.71% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8558 | 85.58% |
| OATP1B3 inhibitior | + | 0.9590 | 95.90% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.5884 | 58.84% |
| P-glycoprotein inhibitior | + | 0.8271 | 82.71% |
| P-glycoprotein substrate | - | 0.6350 | 63.50% |
| CYP3A4 substrate | + | 0.5898 | 58.98% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8842 | 88.42% |
| CYP3A4 inhibition | + | 0.5382 | 53.82% |
| CYP2C9 inhibition | - | 0.9657 | 96.57% |
| CYP2C19 inhibition | - | 0.5804 | 58.04% |
| CYP2D6 inhibition | - | 0.9174 | 91.74% |
| CYP1A2 inhibition | - | 0.8266 | 82.66% |
| CYP2C8 inhibition | + | 0.5956 | 59.56% |
| CYP inhibitory promiscuity | - | 0.6311 | 63.11% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9318 | 93.18% |
| Carcinogenicity (trinary) | Danger | 0.4996 | 49.96% |
| Eye corrosion | - | 0.9755 | 97.55% |
| Eye irritation | - | 0.7388 | 73.88% |
| Skin irritation | - | 0.7259 | 72.59% |
| Skin corrosion | - | 0.9470 | 94.70% |
| Ames mutagenesis | + | 0.5522 | 55.22% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4129 | 41.29% |
| Micronuclear | + | 0.6200 | 62.00% |
| Hepatotoxicity | + | 0.6992 | 69.92% |
| skin sensitisation | - | 0.7666 | 76.66% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.6889 | 68.89% |
| Mitochondrial toxicity | - | 0.5250 | 52.50% |
| Nephrotoxicity | + | 0.5172 | 51.72% |
| Acute Oral Toxicity (c) | III | 0.4320 | 43.20% |
| Estrogen receptor binding | + | 0.8343 | 83.43% |
| Androgen receptor binding | + | 0.6613 | 66.13% |
| Thyroid receptor binding | + | 0.5348 | 53.48% |
| Glucocorticoid receptor binding | + | 0.7203 | 72.03% |
| Aromatase binding | - | 0.7096 | 70.96% |
| PPAR gamma | + | 0.6454 | 64.54% |
| Honey bee toxicity | - | 0.7479 | 74.79% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6700 | 67.00% |
| Fish aquatic toxicity | + | 0.9680 | 96.80% |
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 | 97.76% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.66% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.27% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.86% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.19% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.29% | 94.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 87.81% | 91.07% |
| CHEMBL2535 | P11166 | Glucose transporter | 87.58% | 98.75% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.23% | 91.19% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 86.90% | 94.42% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.96% | 92.62% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.12% | 95.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.52% | 96.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.23% | 90.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.61% | 97.14% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.44% | 95.50% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.45% | 99.17% |
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 | 123594801 |
| LOTUS | LTS0225968 |
| wikiData | Q105160622 |