1,4,4-Trimethyl-9-oxatricyclo[6.3.1.02,6]dodecane-7,8-diol
| Internal ID | d410b2c3-3b14-4696-9222-c4b942b47b58 |
| Taxonomy | Organoheterocyclic compounds > Oxanes |
| IUPAC Name | 1,4,4-trimethyl-9-oxatricyclo[6.3.1.02,6]dodecane-7,8-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C14H24O3/c1-12(2)6-9-10(7-12)13(3)4-5-17-14(16,8-13)11(9)15/h9-11,15-16H,4-8H2,1-3H3 |
| InChI Key | OCBOAGNEZBBXFV-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C14H24O3 |
| Molecular Weight | 240.34 g/mol |
| Exact Mass | 240.17254462 g/mol |
| Topological Polar Surface Area (TPSA) | 49.70 Ų |
| XlogP | 2.00 |
| Atomic LogP (AlogP) | 1.92 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of 1,4,4-Trimethyl-9-oxatricyclo[6.3.1.02,6]dodecane-7,8-diol](https://plantaedb.com/storage/docs/compounds/2023/11/144-trimethyl-9-oxatricyclo631026dodecane-78-diol.jpg "2D Structure of 1,4,4-Trimethyl-9-oxatricyclo[6.3.1.02,6]dodecane-7,8-diol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9439 | 94.39% |
| Caco-2 | + | 0.6671 | 66.71% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.7553 | 75.53% |
| OATP2B1 inhibitior | - | 0.8482 | 84.82% |
| OATP1B1 inhibitior | + | 0.9327 | 93.27% |
| OATP1B3 inhibitior | + | 0.8946 | 89.46% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7292 | 72.92% |
| BSEP inhibitior | - | 0.9129 | 91.29% |
| P-glycoprotein inhibitior | - | 0.9421 | 94.21% |
| P-glycoprotein substrate | - | 0.8850 | 88.50% |
| CYP3A4 substrate | + | 0.5444 | 54.44% |
| CYP2C9 substrate | - | 0.7861 | 78.61% |
| CYP2D6 substrate | - | 0.7768 | 77.68% |
| CYP3A4 inhibition | - | 0.9328 | 93.28% |
| CYP2C9 inhibition | - | 0.8727 | 87.27% |
| CYP2C19 inhibition | - | 0.8704 | 87.04% |
| CYP2D6 inhibition | - | 0.9588 | 95.88% |
| CYP1A2 inhibition | - | 0.8134 | 81.34% |
| CYP2C8 inhibition | - | 0.9022 | 90.22% |
| CYP inhibitory promiscuity | - | 0.9749 | 97.49% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6781 | 67.81% |
| Eye corrosion | - | 0.9885 | 98.85% |
| Eye irritation | - | 0.7573 | 75.73% |
| Skin irritation | - | 0.6551 | 65.51% |
| Skin corrosion | - | 0.9371 | 93.71% |
| Ames mutagenesis | + | 0.5093 | 50.93% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4935 | 49.35% |
| Micronuclear | - | 0.9200 | 92.00% |
| Hepatotoxicity | - | 0.6523 | 65.23% |
| skin sensitisation | - | 0.8439 | 84.39% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | + | 0.6049 | 60.49% |
| Acute Oral Toxicity (c) | III | 0.4694 | 46.94% |
| Estrogen receptor binding | - | 0.5961 | 59.61% |
| Androgen receptor binding | - | 0.5000 | 50.00% |
| Thyroid receptor binding | - | 0.5268 | 52.68% |
| Glucocorticoid receptor binding | - | 0.5081 | 50.81% |
| Aromatase binding | - | 0.5435 | 54.35% |
| PPAR gamma | - | 0.7920 | 79.20% |
| Honey bee toxicity | - | 0.8809 | 88.09% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.8974 | 89.74% |
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 | 96.20% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.35% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.90% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.56% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.65% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.63% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.29% | 94.45% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 81.54% | 95.58% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163009179 |
| LOTUS | LTS0058958 |
| wikiData | Q105189268 |