3-Butan-2-yl-6,7-dimethyl-1,6,7,7a-tetrahydrofuro[3,4-c]pyran-4-one
| Internal ID | c09c5aba-78c7-4797-b684-a708b35a2b81 |
| Taxonomy | Organoheterocyclic compounds > Furopyrans |
| IUPAC Name | 3-butan-2-yl-6,7-dimethyl-1,6,7,7a-tetrahydrofuro[3,4-c]pyran-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C13H20O3/c1-5-7(2)12-11-10(6-15-12)8(3)9(4)16-13(11)14/h7-10H,5-6H2,1-4H3 |
| InChI Key | OYRLEHIYCBZMJA-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C13H20O3 |
| Molecular Weight | 224.30 g/mol |
| Exact Mass | 224.14124450 g/mol |
| Topological Polar Surface Area (TPSA) | 35.50 Ų |
| XlogP | 2.70 |
| Atomic LogP (AlogP) | 2.51 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of 3-Butan-2-yl-6,7-dimethyl-1,6,7,7a-tetrahydrofuro[3,4-c]pyran-4-one](https://plantaedb.com/storage/docs/compounds/2023/11/3-butan-2-yl-67-dimethyl-1677a-tetrahydrofuro34-cpyran-4-one.jpg "2D Structure of 3-Butan-2-yl-6,7-dimethyl-1,6,7,7a-tetrahydrofuro[3,4-c]pyran-4-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.8897 | 88.97% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.5917 | 59.17% |
| OATP2B1 inhibitior | - | 0.8476 | 84.76% |
| OATP1B1 inhibitior | + | 0.9071 | 90.71% |
| OATP1B3 inhibitior | + | 0.9568 | 95.68% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.7821 | 78.21% |
| P-glycoprotein inhibitior | - | 0.8477 | 84.77% |
| P-glycoprotein substrate | - | 0.8336 | 83.36% |
| CYP3A4 substrate | - | 0.5910 | 59.10% |
| CYP2C9 substrate | - | 0.7861 | 78.61% |
| CYP2D6 substrate | - | 0.8768 | 87.68% |
| CYP3A4 inhibition | - | 0.7784 | 77.84% |
| CYP2C9 inhibition | - | 0.7818 | 78.18% |
| CYP2C19 inhibition | - | 0.6902 | 69.02% |
| CYP2D6 inhibition | - | 0.9102 | 91.02% |
| CYP1A2 inhibition | + | 0.6482 | 64.82% |
| CYP2C8 inhibition | - | 0.9732 | 97.32% |
| CYP inhibitory promiscuity | - | 0.5706 | 57.06% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.5995 | 59.95% |
| Eye corrosion | - | 0.9651 | 96.51% |
| Eye irritation | - | 0.7970 | 79.70% |
| Skin irritation | - | 0.5551 | 55.51% |
| Skin corrosion | - | 0.9378 | 93.78% |
| Ames mutagenesis | - | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6468 | 64.68% |
| Micronuclear | - | 0.7500 | 75.00% |
| Hepatotoxicity | + | 0.6375 | 63.75% |
| skin sensitisation | - | 0.6306 | 63.06% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | - | 0.5222 | 52.22% |
| Mitochondrial toxicity | - | 0.5125 | 51.25% |
| Nephrotoxicity | - | 0.6191 | 61.91% |
| Acute Oral Toxicity (c) | III | 0.5206 | 52.06% |
| Estrogen receptor binding | - | 0.5632 | 56.32% |
| Androgen receptor binding | + | 0.5457 | 54.57% |
| Thyroid receptor binding | + | 0.5309 | 53.09% |
| Glucocorticoid receptor binding | - | 0.7070 | 70.70% |
| Aromatase binding | - | 0.8989 | 89.89% |
| PPAR gamma | - | 0.7259 | 72.59% |
| Honey bee toxicity | - | 0.8862 | 88.62% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9833 | 98.33% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.35% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.05% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.63% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.32% | 97.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.88% | 94.73% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 80.13% | 91.11% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162815109 |
| LOTUS | LTS0010993 |
| wikiData | Q104194034 |