methyl 3-(3-methoxy-2,6-dimethyl-7aH-furo[2,3-b]pyran-4-yl)but-2-enoate
| Internal ID | 31bffd78-8021-41c3-a36c-8f79812d342d |
| Taxonomy | Organoheterocyclic compounds > Furopyrans |
| IUPAC Name | methyl 3-(3-methoxy-2,6-dimethyl-7aH-furo[2,3-b]pyran-4-yl)but-2-enoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H18O5/c1-8(6-12(16)17-4)11-7-9(2)19-15-13(11)14(18-5)10(3)20-15/h6-7,15H,1-5H3 |
| InChI Key | ZFLGIXPPHIPBBJ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H18O5 |
| Molecular Weight | 278.30 g/mol |
| Exact Mass | 278.11542367 g/mol |
| Topological Polar Surface Area (TPSA) | 54.00 Ų |
| XlogP | 1.90 |
| Atomic LogP (AlogP) | 2.57 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of methyl 3-(3-methoxy-2,6-dimethyl-7aH-furo[2,3-b]pyran-4-yl)but-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/methyl-3-3-methoxy-26-dimethyl-7ah-furo23-bpyran-4-ylbut-2-enoate.jpg "2D Structure of methyl 3-(3-methoxy-2,6-dimethyl-7aH-furo[2,3-b]pyran-4-yl)but-2-enoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9882 | 98.82% |
| Caco-2 | + | 0.8085 | 80.85% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.6532 | 65.32% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9146 | 91.46% |
| OATP1B3 inhibitior | + | 0.9346 | 93.46% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.5243 | 52.43% |
| P-glycoprotein inhibitior | - | 0.7836 | 78.36% |
| P-glycoprotein substrate | - | 0.7543 | 75.43% |
| CYP3A4 substrate | + | 0.5471 | 54.71% |
| CYP2C9 substrate | - | 0.8111 | 81.11% |
| CYP2D6 substrate | - | 0.9076 | 90.76% |
| CYP3A4 inhibition | - | 0.6182 | 61.82% |
| CYP2C9 inhibition | - | 0.9542 | 95.42% |
| CYP2C19 inhibition | - | 0.5761 | 57.61% |
| CYP2D6 inhibition | - | 0.8588 | 85.88% |
| CYP1A2 inhibition | - | 0.5309 | 53.09% |
| CYP2C8 inhibition | - | 0.7299 | 72.99% |
| CYP inhibitory promiscuity | + | 0.5549 | 55.49% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Danger | 0.4548 | 45.48% |
| Eye corrosion | - | 0.9126 | 91.26% |
| Eye irritation | + | 0.7895 | 78.95% |
| Skin irritation | - | 0.6618 | 66.18% |
| Skin corrosion | - | 0.9705 | 97.05% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6489 | 64.89% |
| Micronuclear | + | 0.5900 | 59.00% |
| Hepatotoxicity | - | 0.6289 | 62.89% |
| skin sensitisation | - | 0.7895 | 78.95% |
| Respiratory toxicity | - | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.6250 | 62.50% |
| Nephrotoxicity | + | 0.6501 | 65.01% |
| Acute Oral Toxicity (c) | II | 0.3579 | 35.79% |
| Estrogen receptor binding | + | 0.6795 | 67.95% |
| Androgen receptor binding | + | 0.6264 | 62.64% |
| Thyroid receptor binding | + | 0.5157 | 51.57% |
| Glucocorticoid receptor binding | - | 0.5177 | 51.77% |
| Aromatase binding | - | 0.5110 | 51.10% |
| PPAR gamma | + | 0.5656 | 56.56% |
| Honey bee toxicity | - | 0.8743 | 87.43% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.7200 | 72.00% |
| Fish aquatic toxicity | + | 0.7590 | 75.90% |
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 | 96.06% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.48% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.02% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.04% | 94.73% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.63% | 85.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.55% | 99.23% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.29% | 91.19% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.95% | 99.17% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.68% | 95.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.55% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163064893 |
| LOTUS | LTS0074097 |
| wikiData | Q104202357 |