Dictyoxetane
| Internal ID | 26b4987e-b4d0-4450-8f1d-924a56410248 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | (1R,4R,7R,10S,15R)-7,10,15-trimethyl-4-propan-2-yl-14,16-dioxapentacyclo[8.4.2.01,9.03,7.013,15]hexadecan-4-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H32O3/c1-12(2)19(21)9-8-16(3)10-14-17(4)7-6-15-18(5,23-17)20(14,22-15)11-13(16)19/h12-15,21H,6-11H2,1-5H3/t13?,14?,15?,16-,17+,18-,19-,20-/m1/s1 |
| InChI Key | LLUFWVWPKVWQRC-SSUGZUOBSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C20H32O3 |
| Molecular Weight | 320.50 g/mol |
| Exact Mass | 320.23514488 g/mol |
| Topological Polar Surface Area (TPSA) | 38.70 Ų |
| XlogP | 3.10 |
| Atomic LogP (AlogP) | 3.68 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| RefChem:920112 |
| (1R,4R,7R,10S,15R)-7,10,15-trimethyl-4-propan-2-yl-14,16-dioxapentacyclo(8.4.2.01,9.03,7.013,15)hexadecan-4-ol |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9827 | 98.27% |
| Caco-2 | + | 0.7067 | 70.67% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.5479 | 54.79% |
| OATP2B1 inhibitior | - | 0.8537 | 85.37% |
| OATP1B1 inhibitior | + | 0.9258 | 92.58% |
| OATP1B3 inhibitior | + | 0.8391 | 83.91% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.5250 | 52.50% |
| BSEP inhibitior | - | 0.7560 | 75.60% |
| P-glycoprotein inhibitior | - | 0.8402 | 84.02% |
| P-glycoprotein substrate | - | 0.7603 | 76.03% |
| CYP3A4 substrate | + | 0.5753 | 57.53% |
| CYP2C9 substrate | - | 0.5918 | 59.18% |
| CYP2D6 substrate | - | 0.7440 | 74.40% |
| CYP3A4 inhibition | - | 0.9501 | 95.01% |
| CYP2C9 inhibition | - | 0.7825 | 78.25% |
| CYP2C19 inhibition | - | 0.7048 | 70.48% |
| CYP2D6 inhibition | - | 0.9312 | 93.12% |
| CYP1A2 inhibition | - | 0.7647 | 76.47% |
| CYP2C8 inhibition | - | 0.7473 | 74.73% |
| CYP inhibitory promiscuity | - | 0.9735 | 97.35% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.5404 | 54.04% |
| Eye corrosion | - | 0.9830 | 98.30% |
| Eye irritation | - | 0.8925 | 89.25% |
| Skin irritation | - | 0.6954 | 69.54% |
| Skin corrosion | - | 0.9089 | 90.89% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5000 | 50.00% |
| Micronuclear | - | 0.9100 | 91.00% |
| Hepatotoxicity | - | 0.6176 | 61.76% |
| skin sensitisation | - | 0.7930 | 79.30% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | + | 0.6889 | 68.89% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | + | 0.7349 | 73.49% |
| Acute Oral Toxicity (c) | III | 0.5527 | 55.27% |
| Estrogen receptor binding | + | 0.7638 | 76.38% |
| Androgen receptor binding | + | 0.5984 | 59.84% |
| Thyroid receptor binding | + | 0.6736 | 67.36% |
| Glucocorticoid receptor binding | + | 0.6364 | 63.64% |
| Aromatase binding | + | 0.6975 | 69.75% |
| PPAR gamma | + | 0.5344 | 53.44% |
| Honey bee toxicity | - | 0.8557 | 85.57% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.7300 | 73.00% |
| Fish aquatic toxicity | + | 0.7347 | 73.47% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.49% | 97.25% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 91.99% | 95.58% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.41% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.56% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.30% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.88% | 97.09% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 85.29% | 97.64% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 84.46% | 95.38% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.24% | 95.89% |
| CHEMBL2007625 | O75874 | Isocitrate dehydrogenase [NADP] cytoplasmic | 84.09% | 99.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.48% | 97.14% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 82.18% | 98.05% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 81.94% | 97.79% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.42% | 82.69% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 80.70% | 91.03% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.63% | 100.00% |
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 | 101189662 |
| LOTUS | LTS0048271 |
| wikiData | Q105153732 |