5,5-Dimethyl-11,13-dioxatetracyclo[7.5.1.01,6.012,15]pentadeca-3,8-diene-2,14-dione
| Internal ID | 7ff04239-f100-4d5b-8d24-89c709ae7145 |
| Taxonomy | Organoheterocyclic compounds > Furofurans |
| IUPAC Name | 5,5-dimethyl-11,13-dioxatetracyclo[7.5.1.01,6.012,15]pentadeca-3,8-diene-2,14-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H16O4/c1-14(2)6-5-10(16)15-9(14)4-3-8-7-18-12(11(8)15)19-13(15)17/h3,5-6,9,11-12H,4,7H2,1-2H3 |
| InChI Key | CJZUKWREGMGONS-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C15H16O4 |
| Molecular Weight | 260.28 g/mol |
| Exact Mass | 260.10485899 g/mol |
| Topological Polar Surface Area (TPSA) | 52.60 Ų |
| XlogP | 1.50 |
| Atomic LogP (AlogP) | 1.61 |
| H-Bond Acceptor | 4 |
| 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]pentadeca-3,8-diene-2,14-dione](https://plantaedb.com/storage/docs/compounds/2023/11/55-dimethyl-1113-dioxatetracyclo75101601215pentadeca-38-diene-214-dione.jpg "2D Structure of 5,5-Dimethyl-11,13-dioxatetracyclo[7.5.1.01,6.012,15]pentadeca-3,8-diene-2,14-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9968 | 99.68% |
| Caco-2 | + | 0.6785 | 67.85% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.8008 | 80.08% |
| OATP2B1 inhibitior | - | 0.8602 | 86.02% |
| OATP1B1 inhibitior | + | 0.9175 | 91.75% |
| OATP1B3 inhibitior | + | 0.9474 | 94.74% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.9246 | 92.46% |
| P-glycoprotein inhibitior | - | 0.8399 | 83.99% |
| P-glycoprotein substrate | - | 0.7940 | 79.40% |
| CYP3A4 substrate | + | 0.6063 | 60.63% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8810 | 88.10% |
| CYP3A4 inhibition | - | 0.8345 | 83.45% |
| CYP2C9 inhibition | - | 0.6672 | 66.72% |
| CYP2C19 inhibition | - | 0.8063 | 80.63% |
| CYP2D6 inhibition | - | 0.8502 | 85.02% |
| CYP1A2 inhibition | - | 0.7023 | 70.23% |
| CYP2C8 inhibition | - | 0.8333 | 83.33% |
| CYP inhibitory promiscuity | - | 0.6222 | 62.22% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.5205 | 52.05% |
| Eye corrosion | - | 0.9456 | 94.56% |
| Eye irritation | - | 0.8603 | 86.03% |
| Skin irritation | - | 0.6305 | 63.05% |
| Skin corrosion | - | 0.8945 | 89.45% |
| Ames mutagenesis | + | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5000 | 50.00% |
| Micronuclear | - | 0.5600 | 56.00% |
| Hepatotoxicity | + | 0.7178 | 71.78% |
| skin sensitisation | - | 0.6290 | 62.90% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | + | 0.6000 | 60.00% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | + | 0.6883 | 68.83% |
| Acute Oral Toxicity (c) | III | 0.5602 | 56.02% |
| Estrogen receptor binding | + | 0.5538 | 55.38% |
| Androgen receptor binding | + | 0.6106 | 61.06% |
| Thyroid receptor binding | - | 0.5484 | 54.84% |
| Glucocorticoid receptor binding | - | 0.6794 | 67.94% |
| Aromatase binding | - | 0.7873 | 78.73% |
| PPAR gamma | + | 0.5459 | 54.59% |
| Honey bee toxicity | - | 0.7509 | 75.09% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9926 | 99.26% |
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 | 89.00% | 95.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.30% | 94.75% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.83% | 97.25% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.66% | 89.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.32% | 91.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.84% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.38% | 94.45% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.24% | 97.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.38% | 99.23% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 14433033 |
| LOTUS | LTS0222541 |
| wikiData | Q103817796 |