(1S,3S,4'S,5R)-1-(furan-3-yl)-4',5-dimethylspiro[2,8-dioxabicyclo[3.2.1]octane-3,2'-oxolane]
| Internal ID | 91ee11b5-5fbf-4173-8592-4b826cfea5f6 |
| Taxonomy | Organoheterocyclic compounds > Oxepanes |
| IUPAC Name | (1S,3S,4'S,5R)-1-(furan-3-yl)-4',5-dimethylspiro[2,8-dioxabicyclo[3.2.1]octane-3,2'-oxolane] |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H20O4/c1-11-7-14(17-8-11)10-13(2)4-5-15(18-13,19-14)12-3-6-16-9-12/h3,6,9,11H,4-5,7-8,10H2,1-2H3/t11-,13+,14-,15-/m0/s1 |
| InChI Key | PMPVLUJGPTUPRM-ATGSNQNLSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C15H20O4 |
| Molecular Weight | 264.32 g/mol |
| Exact Mass | 264.13615911 g/mol |
| Topological Polar Surface Area (TPSA) | 40.80 Ų |
| XlogP | 2.10 |
| Atomic LogP (AlogP) | 3.17 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of (1S,3S,4'S,5R)-1-(furan-3-yl)-4',5-dimethylspiro[2,8-dioxabicyclo[3.2.1]octane-3,2'-oxolane]](https://plantaedb.com/storage/docs/compounds/2023/11/1s3s4s5r-1-furan-3-yl-45-dimethylspiro28-dioxabicyclo321octane-32-oxolane.jpg "2D Structure of (1S,3S,4'S,5R)-1-(furan-3-yl)-4',5-dimethylspiro[2,8-dioxabicyclo[3.2.1]octane-3,2'-oxolane]")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9744 | 97.44% |
| Caco-2 | + | 0.8210 | 82.10% |
| Blood Brain Barrier | + | 0.9250 | 92.50% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.6378 | 63.78% |
| OATP2B1 inhibitior | - | 0.8524 | 85.24% |
| OATP1B1 inhibitior | + | 0.8294 | 82.94% |
| OATP1B3 inhibitior | + | 0.9399 | 93.99% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | - | 0.7839 | 78.39% |
| P-glycoprotein inhibitior | - | 0.9247 | 92.47% |
| P-glycoprotein substrate | - | 0.7114 | 71.14% |
| CYP3A4 substrate | + | 0.5557 | 55.57% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7586 | 75.86% |
| CYP3A4 inhibition | - | 0.8693 | 86.93% |
| CYP2C9 inhibition | - | 0.8425 | 84.25% |
| CYP2C19 inhibition | - | 0.8234 | 82.34% |
| CYP2D6 inhibition | - | 0.9112 | 91.12% |
| CYP1A2 inhibition | - | 0.8059 | 80.59% |
| CYP2C8 inhibition | - | 0.7772 | 77.72% |
| CYP inhibitory promiscuity | - | 0.8772 | 87.72% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.6318 | 63.18% |
| Eye corrosion | - | 0.9686 | 96.86% |
| Eye irritation | - | 0.7670 | 76.70% |
| Skin irritation | - | 0.8132 | 81.32% |
| Skin corrosion | - | 0.9624 | 96.24% |
| Ames mutagenesis | + | 0.5730 | 57.30% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6831 | 68.31% |
| Micronuclear | - | 0.8400 | 84.00% |
| Hepatotoxicity | - | 0.5449 | 54.49% |
| skin sensitisation | - | 0.9135 | 91.35% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | - | 0.5941 | 59.41% |
| Mitochondrial toxicity | - | 0.7875 | 78.75% |
| Nephrotoxicity | - | 0.5690 | 56.90% |
| Acute Oral Toxicity (c) | III | 0.5785 | 57.85% |
| Estrogen receptor binding | + | 0.5896 | 58.96% |
| Androgen receptor binding | + | 0.5830 | 58.30% |
| Thyroid receptor binding | + | 0.6314 | 63.14% |
| Glucocorticoid receptor binding | - | 0.5864 | 58.64% |
| Aromatase binding | + | 0.6836 | 68.36% |
| PPAR gamma | - | 0.5272 | 52.72% |
| Honey bee toxicity | - | 0.8346 | 83.46% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.6600 | 66.00% |
| Fish aquatic toxicity | + | 0.9347 | 93.47% |
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 | 95.31% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.45% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.10% | 90.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.51% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.43% | 100.00% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 82.47% | 91.38% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 82.26% | 91.49% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 80.90% | 85.30% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163045047 |
| LOTUS | LTS0224528 |
| wikiData | Q105211646 |