5,5-Dimethyl-11,13-dioxatetracyclo[7.5.1.01,6.012,15]pentadec-8-ene
| Internal ID | 8e2aa068-6261-416a-b7aa-53cb36b5af36 |
| Taxonomy | Organoheterocyclic compounds > Furofurans |
| IUPAC Name | 5,5-dimethyl-11,13-dioxatetracyclo[7.5.1.01,6.012,15]pentadec-8-ene |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H22O2/c1-14(2)6-3-7-15-9-17-13-12(15)10(8-16-13)4-5-11(14)15/h4,11-13H,3,5-9H2,1-2H3 |
| InChI Key | VPPKLPHBKTZWEF-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C15H22O2 |
| Molecular Weight | 234.33 g/mol |
| Exact Mass | 234.161979940 g/mol |
| Topological Polar Surface Area (TPSA) | 18.50 Ų |
| XlogP | 2.70 |
| Atomic LogP (AlogP) | 3.13 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of 5,5-Dimethyl-11,13-dioxatetracyclo[7.5.1.01,6.012,15]pentadec-8-ene](https://plantaedb.com/storage/docs/compounds/2023/11/55-dimethyl-1113-dioxatetracyclo75101601215pentadec-8-ene.jpg "2D Structure of 5,5-Dimethyl-11,13-dioxatetracyclo[7.5.1.01,6.012,15]pentadec-8-ene")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9934 | 99.34% |
| Caco-2 | + | 0.9202 | 92.02% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.4004 | 40.04% |
| OATP2B1 inhibitior | - | 0.8544 | 85.44% |
| OATP1B1 inhibitior | + | 0.9177 | 91.77% |
| OATP1B3 inhibitior | + | 0.9215 | 92.15% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.5750 | 57.50% |
| BSEP inhibitior | - | 0.7869 | 78.69% |
| P-glycoprotein inhibitior | - | 0.8964 | 89.64% |
| P-glycoprotein substrate | - | 0.8512 | 85.12% |
| CYP3A4 substrate | + | 0.5368 | 53.68% |
| CYP2C9 substrate | - | 0.8038 | 80.38% |
| CYP2D6 substrate | - | 0.7628 | 76.28% |
| CYP3A4 inhibition | - | 0.8856 | 88.56% |
| CYP2C9 inhibition | - | 0.7177 | 71.77% |
| CYP2C19 inhibition | + | 0.5192 | 51.92% |
| CYP2D6 inhibition | - | 0.8108 | 81.08% |
| CYP1A2 inhibition | - | 0.6854 | 68.54% |
| CYP2C8 inhibition | - | 0.6421 | 64.21% |
| CYP inhibitory promiscuity | - | 0.6923 | 69.23% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.5112 | 51.12% |
| Eye corrosion | - | 0.9513 | 95.13% |
| Eye irritation | - | 0.7582 | 75.82% |
| Skin irritation | - | 0.8224 | 82.24% |
| Skin corrosion | - | 0.9560 | 95.60% |
| Ames mutagenesis | + | 0.5177 | 51.77% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5000 | 50.00% |
| Micronuclear | - | 0.8900 | 89.00% |
| Hepatotoxicity | + | 0.6596 | 65.96% |
| skin sensitisation | + | 0.4837 | 48.37% |
| Respiratory toxicity | - | 0.7111 | 71.11% |
| Reproductive toxicity | - | 0.7222 | 72.22% |
| Mitochondrial toxicity | - | 0.6125 | 61.25% |
| Nephrotoxicity | + | 0.4643 | 46.43% |
| Acute Oral Toxicity (c) | III | 0.6969 | 69.69% |
| Estrogen receptor binding | - | 0.7312 | 73.12% |
| Androgen receptor binding | + | 0.5260 | 52.60% |
| Thyroid receptor binding | + | 0.5583 | 55.83% |
| Glucocorticoid receptor binding | - | 0.7698 | 76.98% |
| Aromatase binding | - | 0.7808 | 78.08% |
| PPAR gamma | - | 0.6161 | 61.61% |
| Honey bee toxicity | - | 0.7954 | 79.54% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9939 | 99.39% |
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 | 96.11% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.89% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.19% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.84% | 96.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.67% | 94.75% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.09% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.13% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.21% | 95.56% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 81.63% | 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 | 14433070 |
| LOTUS | LTS0094591 |
| wikiData | Q105290916 |