2,2,6-Trimethyl-7,8-dioxatricyclo[7.3.1.01,6]tridecane-5,10-diol
| Internal ID | 966ea11e-954f-452a-8fbb-badc39000db1 |
| Taxonomy | Organoheterocyclic compounds > Dioxanes > 1,2-dioxanes |
| IUPAC Name | 2,2,6-trimethyl-7,8-dioxatricyclo[7.3.1.01,6]tridecane-5,10-diol |
| SMILES (Canonical) | CC1(CCC(C2(C13CCC(C(C3)OO2)O)C)O)C |
| SMILES (Isomeric) | CC1(CCC(C2(C13CCC(C(C3)OO2)O)C)O)C |
| InChI | InChI=1S/C14H24O4/c1-12(2)6-5-11(16)13(3)14(12)7-4-9(15)10(8-14)17-18-13/h9-11,15-16H,4-8H2,1-3H3 |
| InChI Key | GEWREVZHQQLGGO-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C14H24O4 |
| Molecular Weight | 256.34 g/mol |
| Exact Mass | 256.16745924 g/mol |
| Topological Polar Surface Area (TPSA) | 58.90 Ų |
| XlogP | 1.60 |
| Atomic LogP (AlogP) | 1.79 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of 2,2,6-Trimethyl-7,8-dioxatricyclo[7.3.1.01,6]tridecane-5,10-diol](https://plantaedb.com/storage/docs/compounds/2023/11/226-trimethyl-78-dioxatricyclo731016tridecane-510-diol.jpg "2D Structure of 2,2,6-Trimethyl-7,8-dioxatricyclo[7.3.1.01,6]tridecane-5,10-diol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9464 | 94.64% |
| Caco-2 | + | 0.6553 | 65.53% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.5837 | 58.37% |
| OATP2B1 inhibitior | - | 0.8522 | 85.22% |
| OATP1B1 inhibitior | + | 0.9395 | 93.95% |
| OATP1B3 inhibitior | + | 0.9113 | 91.13% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7321 | 73.21% |
| BSEP inhibitior | - | 0.9078 | 90.78% |
| P-glycoprotein inhibitior | - | 0.9184 | 91.84% |
| P-glycoprotein substrate | - | 0.8113 | 81.13% |
| CYP3A4 substrate | + | 0.5950 | 59.50% |
| CYP2C9 substrate | - | 0.7842 | 78.42% |
| CYP2D6 substrate | - | 0.7059 | 70.59% |
| CYP3A4 inhibition | - | 0.8956 | 89.56% |
| CYP2C9 inhibition | - | 0.9236 | 92.36% |
| CYP2C19 inhibition | - | 0.8850 | 88.50% |
| CYP2D6 inhibition | - | 0.9551 | 95.51% |
| CYP1A2 inhibition | - | 0.6336 | 63.36% |
| CYP2C8 inhibition | - | 0.8758 | 87.58% |
| CYP inhibitory promiscuity | - | 0.9819 | 98.19% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.6374 | 63.74% |
| Eye corrosion | - | 0.9862 | 98.62% |
| Eye irritation | - | 0.6715 | 67.15% |
| Skin irritation | - | 0.6233 | 62.33% |
| Skin corrosion | - | 0.8907 | 89.07% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6594 | 65.94% |
| Micronuclear | - | 0.9200 | 92.00% |
| Hepatotoxicity | - | 0.5574 | 55.74% |
| skin sensitisation | - | 0.8053 | 80.53% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.5809 | 58.09% |
| Acute Oral Toxicity (c) | III | 0.5195 | 51.95% |
| Estrogen receptor binding | - | 0.5198 | 51.98% |
| Androgen receptor binding | + | 0.5426 | 54.26% |
| Thyroid receptor binding | - | 0.5352 | 53.52% |
| Glucocorticoid receptor binding | - | 0.6849 | 68.49% |
| Aromatase binding | - | 0.6657 | 66.57% |
| PPAR gamma | - | 0.6656 | 66.56% |
| Honey bee toxicity | - | 0.8836 | 88.36% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.8422 | 84.22% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.44% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.33% | 85.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.66% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.59% | 91.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.79% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.70% | 97.09% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 84.60% | 95.38% |
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 | 163065922 |
| LOTUS | LTS0182872 |
| wikiData | Q104167100 |