1,5-Dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.04,9]undecane
| Internal ID | 93ec9bb0-fc9f-4843-8a7f-695b08b8adca |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | 1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.04,9]undecane |
| SMILES (Canonical) | CC1CCC2(C3C1CCC(C3)(O2)C)C(C)C |
| SMILES (Isomeric) | CC1CCC2(C3C1CCC(C3)(O2)C)C(C)C |
| InChI | InChI=1S/C15H26O/c1-10(2)15-8-5-11(3)12-6-7-14(4,16-15)9-13(12)15/h10-13H,5-9H2,1-4H3 |
| InChI Key | WNZXPDXXLQCXHX-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H26O |
| Molecular Weight | 222.37 g/mol |
| Exact Mass | 222.198365449 g/mol |
| Topological Polar Surface Area (TPSA) | 9.20 Ų |
| XlogP | 4.00 |
| Atomic LogP (AlogP) | 4.02 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 1,5-Dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.04,9]undecane](https://plantaedb.com/storage/docs/compounds/2023/11/15-dimethyl-8-propan-2-yl-11-oxatricyclo621049undecane.jpg "2D Structure of 1,5-Dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.04,9]undecane")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9956 | 99.56% |
| Caco-2 | + | 0.8276 | 82.76% |
| Blood Brain Barrier | + | 0.9000 | 90.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Lysosomes | 0.4566 | 45.66% |
| OATP2B1 inhibitior | - | 0.8476 | 84.76% |
| OATP1B1 inhibitior | + | 0.9369 | 93.69% |
| OATP1B3 inhibitior | + | 0.9629 | 96.29% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.9325 | 93.25% |
| P-glycoprotein inhibitior | - | 0.9292 | 92.92% |
| P-glycoprotein substrate | - | 0.8708 | 87.08% |
| CYP3A4 substrate | + | 0.5522 | 55.22% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.6683 | 66.83% |
| CYP3A4 inhibition | - | 0.9485 | 94.85% |
| CYP2C9 inhibition | - | 0.7017 | 70.17% |
| CYP2C19 inhibition | + | 0.5601 | 56.01% |
| CYP2D6 inhibition | - | 0.9373 | 93.73% |
| CYP1A2 inhibition | - | 0.7681 | 76.81% |
| CYP2C8 inhibition | - | 0.8916 | 89.16% |
| CYP inhibitory promiscuity | - | 0.8430 | 84.30% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7900 | 79.00% |
| Carcinogenicity (trinary) | Non-required | 0.5891 | 58.91% |
| Eye corrosion | - | 0.9289 | 92.89% |
| Eye irritation | + | 0.6804 | 68.04% |
| Skin irritation | - | 0.7391 | 73.91% |
| Skin corrosion | - | 0.9443 | 94.43% |
| Ames mutagenesis | - | 0.8300 | 83.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5091 | 50.91% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | - | 0.5324 | 53.24% |
| skin sensitisation | + | 0.5189 | 51.89% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | - | 0.8000 | 80.00% |
| Mitochondrial toxicity | - | 0.7625 | 76.25% |
| Nephrotoxicity | - | 0.5791 | 57.91% |
| Acute Oral Toxicity (c) | III | 0.8163 | 81.63% |
| Estrogen receptor binding | - | 0.7278 | 72.78% |
| Androgen receptor binding | + | 0.5453 | 54.53% |
| Thyroid receptor binding | - | 0.6033 | 60.33% |
| Glucocorticoid receptor binding | - | 0.6215 | 62.15% |
| Aromatase binding | - | 0.6328 | 63.28% |
| PPAR gamma | - | 0.7727 | 77.27% |
| Honey bee toxicity | - | 0.7839 | 78.39% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.9183 | 91.83% |
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 | 96.74% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.32% | 96.09% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 89.66% | 98.10% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 89.59% | 96.77% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 87.87% | 96.38% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 84.87% | 99.18% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 83.65% | 89.05% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 83.08% | 91.11% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 82.85% | 93.04% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.62% | 97.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.56% | 97.09% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 81.97% | 85.30% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 81.15% | 96.61% |
| CHEMBL4835 | P00338 | L-lactate dehydrogenase A chain | 81.06% | 95.34% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 80.96% | 94.78% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.90% | 100.00% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 80.09% | 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 | 122227603 |
| LOTUS | LTS0090279 |
| wikiData | Q104200461 |