7a-methoxy-3-methylidene-4,7-dihydro-3aH-furo[3,2-c]pyran-6-one
| Internal ID | b5f7e89e-1bc5-43cd-89c4-7904dc174e21 |
| Taxonomy | Organoheterocyclic compounds > Lactones > Delta valerolactones |
| IUPAC Name | 7a-methoxy-3-methylidene-4,7-dihydro-3aH-furo[3,2-c]pyran-6-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C9H12O4/c1-6-4-13-9(11-2)3-8(10)12-5-7(6)9/h7H,1,3-5H2,2H3 |
| InChI Key | DEJHQJQRBACQQV-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C9H12O4 |
| Molecular Weight | 184.19 g/mol |
| Exact Mass | 184.07355886 g/mol |
| Topological Polar Surface Area (TPSA) | 44.80 Ų |
| XlogP | -0.40 |
| Atomic LogP (AlogP) | 0.48 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 7a-methoxy-3-methylidene-4,7-dihydro-3aH-furo[3,2-c]pyran-6-one](https://plantaedb.com/storage/docs/compounds/2023/11/7a-methoxy-3-methylidene-47-dihydro-3ah-furo32-cpyran-6-one.jpg "2D Structure of 7a-methoxy-3-methylidene-4,7-dihydro-3aH-furo[3,2-c]pyran-6-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9740 | 97.40% |
| Caco-2 | - | 0.5709 | 57.09% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.6534 | 65.34% |
| OATP2B1 inhibitior | - | 0.8421 | 84.21% |
| OATP1B1 inhibitior | + | 0.9455 | 94.55% |
| OATP1B3 inhibitior | + | 0.9525 | 95.25% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.9263 | 92.63% |
| P-glycoprotein inhibitior | - | 0.9504 | 95.04% |
| P-glycoprotein substrate | - | 0.8618 | 86.18% |
| CYP3A4 substrate | + | 0.5320 | 53.20% |
| CYP2C9 substrate | + | 0.5989 | 59.89% |
| CYP2D6 substrate | - | 0.8474 | 84.74% |
| CYP3A4 inhibition | - | 0.7853 | 78.53% |
| CYP2C9 inhibition | - | 0.9063 | 90.63% |
| CYP2C19 inhibition | - | 0.7109 | 71.09% |
| CYP2D6 inhibition | - | 0.9121 | 91.21% |
| CYP1A2 inhibition | - | 0.6092 | 60.92% |
| CYP2C8 inhibition | - | 0.9578 | 95.78% |
| CYP inhibitory promiscuity | - | 0.8296 | 82.96% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6465 | 64.65% |
| Eye corrosion | - | 0.9400 | 94.00% |
| Eye irritation | + | 0.8235 | 82.35% |
| Skin irritation | - | 0.7469 | 74.69% |
| Skin corrosion | - | 0.9337 | 93.37% |
| Ames mutagenesis | + | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7913 | 79.13% |
| Micronuclear | - | 0.6700 | 67.00% |
| Hepatotoxicity | + | 0.5875 | 58.75% |
| skin sensitisation | - | 0.6670 | 66.70% |
| Respiratory toxicity | - | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.6000 | 60.00% |
| Mitochondrial toxicity | - | 0.5125 | 51.25% |
| Nephrotoxicity | + | 0.8280 | 82.80% |
| Acute Oral Toxicity (c) | III | 0.4976 | 49.76% |
| Estrogen receptor binding | - | 0.7817 | 78.17% |
| Androgen receptor binding | - | 0.6930 | 69.30% |
| Thyroid receptor binding | - | 0.8875 | 88.75% |
| Glucocorticoid receptor binding | - | 0.7758 | 77.58% |
| Aromatase binding | - | 0.8249 | 82.49% |
| PPAR gamma | - | 0.7532 | 75.32% |
| Honey bee toxicity | - | 0.6213 | 62.13% |
| Biodegradation | + | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.9307 | 93.07% |
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 | 91.38% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.99% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.15% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.95% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.10% | 98.95% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 82.25% | 96.77% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.73% | 100.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 81.12% | 91.49% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.93% | 97.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.81% | 91.19% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162860459 |
| LOTUS | LTS0271981 |
| wikiData | Q104977288 |