2-[(1R,2S,5S,6S,8S)-1,5-dimethyl-11-oxatricyclo[6.2.1.02,6]undecan-8-yl]propan-1-ol
| Internal ID | f8a16a2f-6d8f-4b42-a9ad-472a4a5dc3be |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | 2-[(1R,2S,5S,6S,8S)-1,5-dimethyl-11-oxatricyclo[6.2.1.02,6]undecan-8-yl]propan-1-ol |
| SMILES (Canonical) | CC1CCC2C1CC3(CCC2(O3)C)C(C)CO |
| SMILES (Isomeric) | C[C@H]1CC[C@H]2[C@H]1C[C@@]3(CC[C@]2(O3)C)C(C)CO |
| InChI | InChI=1S/C15H26O2/c1-10-4-5-13-12(10)8-15(11(2)9-16)7-6-14(13,3)17-15/h10-13,16H,4-9H2,1-3H3/t10-,11?,12-,13-,14+,15-/m0/s1 |
| InChI Key | QDCOGXJHEDTDOW-MZMWMYRFSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C15H26O2 |
| Molecular Weight | 238.37 g/mol |
| Exact Mass | 238.193280068 g/mol |
| Topological Polar Surface Area (TPSA) | 29.50 Ų |
| XlogP | 2.90 |
| Atomic LogP (AlogP) | 2.99 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| 2-[(1R,2S,5S,6S,8S)-1,5-dimethyl-11-oxatricyclo[6.2.1.02,6]undecan-8-yl]propan-1-ol |
![2D Structure of 2-[(1R,2S,5S,6S,8S)-1,5-dimethyl-11-oxatricyclo[6.2.1.02,6]undecan-8-yl]propan-1-ol](https://plantaedb.com/storage/docs/compounds/2023/11/2-1r2s5s6s8s-15-dimethyl-11-oxatricyclo621026undecan-8-ylpropan-1-ol.jpg "2D Structure of 2-[(1R,2S,5S,6S,8S)-1,5-dimethyl-11-oxatricyclo[6.2.1.02,6]undecan-8-yl]propan-1-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9771 | 97.71% |
| Caco-2 | + | 0.8152 | 81.52% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Lysosomes | 0.5422 | 54.22% |
| OATP2B1 inhibitior | - | 0.8476 | 84.76% |
| OATP1B1 inhibitior | + | 0.9301 | 93.01% |
| OATP1B3 inhibitior | + | 0.9294 | 92.94% |
| MATE1 inhibitior | - | 0.9412 | 94.12% |
| OCT2 inhibitior | - | 0.6567 | 65.67% |
| BSEP inhibitior | - | 0.8478 | 84.78% |
| P-glycoprotein inhibitior | - | 0.9050 | 90.50% |
| P-glycoprotein substrate | - | 0.8439 | 84.39% |
| CYP3A4 substrate | + | 0.5973 | 59.73% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7095 | 70.95% |
| CYP3A4 inhibition | - | 0.9403 | 94.03% |
| CYP2C9 inhibition | - | 0.7176 | 71.76% |
| CYP2C19 inhibition | - | 0.7456 | 74.56% |
| CYP2D6 inhibition | - | 0.9316 | 93.16% |
| CYP1A2 inhibition | - | 0.7584 | 75.84% |
| CYP2C8 inhibition | - | 0.8495 | 84.95% |
| CYP inhibitory promiscuity | - | 0.9074 | 90.74% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8700 | 87.00% |
| Carcinogenicity (trinary) | Non-required | 0.6490 | 64.90% |
| Eye corrosion | - | 0.9477 | 94.77% |
| Eye irritation | - | 0.6769 | 67.69% |
| Skin irritation | - | 0.7911 | 79.11% |
| Skin corrosion | - | 0.9549 | 95.49% |
| Ames mutagenesis | - | 0.7748 | 77.48% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5230 | 52.30% |
| Micronuclear | - | 0.9500 | 95.00% |
| Hepatotoxicity | - | 0.6031 | 60.31% |
| skin sensitisation | - | 0.7105 | 71.05% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | - | 0.6444 | 64.44% |
| Mitochondrial toxicity | - | 0.5500 | 55.00% |
| Nephrotoxicity | - | 0.6575 | 65.75% |
| Acute Oral Toxicity (c) | III | 0.7241 | 72.41% |
| Estrogen receptor binding | - | 0.4832 | 48.32% |
| Androgen receptor binding | - | 0.5576 | 55.76% |
| Thyroid receptor binding | + | 0.5157 | 51.57% |
| Glucocorticoid receptor binding | - | 0.5000 | 50.00% |
| Aromatase binding | - | 0.5581 | 55.81% |
| PPAR gamma | - | 0.7714 | 77.14% |
| Honey bee toxicity | - | 0.8746 | 87.46% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | - | 0.6128 | 61.28% |
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 | 97.43% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.46% | 96.09% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 92.06% | 96.61% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 90.51% | 95.93% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.57% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.41% | 91.11% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 86.07% | 96.77% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.70% | 100.00% |
| CHEMBL233 | P35372 | Mu opioid receptor | 83.83% | 97.93% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 83.21% | 98.10% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 82.37% | 98.46% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 81.67% | 96.38% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.69% | 93.04% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.68% | 96.47% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.40% | 94.45% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.36% | 100.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.21% | 97.14% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 80.11% | 89.05% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.11% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 21581813 |
| LOTUS | LTS0038969 |
| wikiData | Q105218743 |