3-Hydroxy-5,7-bis(prop-1-enyl)-3,5,7,7a-tetrahydrofuro[3,4-b]pyran-2-one
| Internal ID | b26fdc58-8835-4270-9eed-d9cae95b7c3b |
| Taxonomy | Organoheterocyclic compounds > Furopyrans |
| IUPAC Name | 3-hydroxy-5,7-bis(prop-1-enyl)-3,5,7,7a-tetrahydrofuro[3,4-b]pyran-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C13H16O4/c1-3-5-10-8-7-9(14)13(15)17-12(8)11(16-10)6-4-2/h3-7,9-12,14H,1-2H3 |
| InChI Key | DXYMGZNZFBKDCX-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C13H16O4 |
| Molecular Weight | 236.26 g/mol |
| Exact Mass | 236.10485899 g/mol |
| Topological Polar Surface Area (TPSA) | 55.80 Ų |
| XlogP | 0.90 |
| Atomic LogP (AlogP) | 1.12 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of 3-Hydroxy-5,7-bis(prop-1-enyl)-3,5,7,7a-tetrahydrofuro[3,4-b]pyran-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/3-hydroxy-57-bisprop-1-enyl-3577a-tetrahydrofuro34-bpyran-2-one.jpg "2D Structure of 3-Hydroxy-5,7-bis(prop-1-enyl)-3,5,7,7a-tetrahydrofuro[3,4-b]pyran-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9855 | 98.55% |
| Caco-2 | - | 0.6397 | 63.97% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.7131 | 71.31% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8789 | 87.89% |
| OATP1B3 inhibitior | + | 0.9420 | 94.20% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.9162 | 91.62% |
| P-glycoprotein inhibitior | - | 0.9514 | 95.14% |
| P-glycoprotein substrate | - | 0.9363 | 93.63% |
| CYP3A4 substrate | - | 0.5433 | 54.33% |
| CYP2C9 substrate | - | 0.8185 | 81.85% |
| CYP2D6 substrate | - | 0.8517 | 85.17% |
| CYP3A4 inhibition | - | 0.7187 | 71.87% |
| CYP2C9 inhibition | - | 0.9099 | 90.99% |
| CYP2C19 inhibition | - | 0.8114 | 81.14% |
| CYP2D6 inhibition | - | 0.9040 | 90.40% |
| CYP1A2 inhibition | - | 0.6845 | 68.45% |
| CYP2C8 inhibition | - | 0.9599 | 95.99% |
| CYP inhibitory promiscuity | - | 0.7798 | 77.98% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Danger | 0.4424 | 44.24% |
| Eye corrosion | - | 0.9074 | 90.74% |
| Eye irritation | - | 0.8090 | 80.90% |
| Skin irritation | + | 0.5538 | 55.38% |
| Skin corrosion | - | 0.9214 | 92.14% |
| Ames mutagenesis | - | 0.6017 | 60.17% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3620 | 36.20% |
| Micronuclear | + | 0.6300 | 63.00% |
| Hepatotoxicity | + | 0.6500 | 65.00% |
| skin sensitisation | - | 0.7433 | 74.33% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.6556 | 65.56% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | + | 0.7564 | 75.64% |
| Acute Oral Toxicity (c) | II | 0.3487 | 34.87% |
| Estrogen receptor binding | - | 0.6919 | 69.19% |
| Androgen receptor binding | - | 0.6956 | 69.56% |
| Thyroid receptor binding | - | 0.6316 | 63.16% |
| Glucocorticoid receptor binding | - | 0.4696 | 46.96% |
| Aromatase binding | - | 0.7192 | 71.92% |
| PPAR gamma | - | 0.7012 | 70.12% |
| Honey bee toxicity | - | 0.8708 | 87.08% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | - | 0.6700 | 67.00% |
| Fish aquatic toxicity | + | 0.7757 | 77.57% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.36% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.24% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.74% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.59% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.49% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.87% | 86.33% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 81.82% | 91.49% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162846508 |
| LOTUS | LTS0098761 |
| wikiData | Q104991266 |