(5,5,8-Trimethyl-12-oxabicyclo[9.1.0]dodeca-3,7-dien-1-yl)methanol
| Internal ID | 9b31f47b-abc2-4ec9-8446-52818f5141e1 |
| Taxonomy | Organoheterocyclic compounds > Epoxides |
| IUPAC Name | (5,5,8-trimethyl-12-oxabicyclo[9.1.0]dodeca-3,7-dien-1-yl)methanol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H24O2/c1-12-5-6-13-15(11-16,17-13)9-4-8-14(2,3)10-7-12/h4,7-8,13,16H,5-6,9-11H2,1-3H3 |
| InChI Key | VUTIDMDYYQYLMZ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H24O2 |
| Molecular Weight | 236.35 g/mol |
| Exact Mass | 236.177630004 g/mol |
| Topological Polar Surface Area (TPSA) | 32.80 Ų |
| XlogP | 2.80 |
| Atomic LogP (AlogP) | 3.22 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of (5,5,8-Trimethyl-12-oxabicyclo[9.1.0]dodeca-3,7-dien-1-yl)methanol](https://plantaedb.com/storage/docs/compounds/2023/11/558-trimethyl-12-oxabicyclo910dodeca-37-dien-1-ylmethanol.jpg "2D Structure of (5,5,8-Trimethyl-12-oxabicyclo[9.1.0]dodeca-3,7-dien-1-yl)methanol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9837 | 98.37% |
| Caco-2 | + | 0.8089 | 80.89% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.4183 | 41.83% |
| OATP2B1 inhibitior | - | 0.8512 | 85.12% |
| OATP1B1 inhibitior | + | 0.9183 | 91.83% |
| OATP1B3 inhibitior | + | 0.9421 | 94.21% |
| MATE1 inhibitior | - | 0.9612 | 96.12% |
| OCT2 inhibitior | - | 0.6817 | 68.17% |
| BSEP inhibitior | - | 0.6266 | 62.66% |
| P-glycoprotein inhibitior | - | 0.9407 | 94.07% |
| P-glycoprotein substrate | - | 0.8323 | 83.23% |
| CYP3A4 substrate | + | 0.5323 | 53.23% |
| CYP2C9 substrate | - | 0.8004 | 80.04% |
| CYP2D6 substrate | - | 0.7596 | 75.96% |
| CYP3A4 inhibition | - | 0.8479 | 84.79% |
| CYP2C9 inhibition | + | 0.5172 | 51.72% |
| CYP2C19 inhibition | - | 0.5384 | 53.84% |
| CYP2D6 inhibition | - | 0.9063 | 90.63% |
| CYP1A2 inhibition | - | 0.5779 | 57.79% |
| CYP2C8 inhibition | - | 0.7321 | 73.21% |
| CYP inhibitory promiscuity | - | 0.8261 | 82.61% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8000 | 80.00% |
| Carcinogenicity (trinary) | Non-required | 0.6041 | 60.41% |
| Eye corrosion | - | 0.9514 | 95.14% |
| Eye irritation | - | 0.7160 | 71.60% |
| Skin irritation | - | 0.6443 | 64.43% |
| Skin corrosion | - | 0.9502 | 95.02% |
| Ames mutagenesis | - | 0.6970 | 69.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4375 | 43.75% |
| Micronuclear | - | 0.7200 | 72.00% |
| Hepatotoxicity | + | 0.5478 | 54.78% |
| skin sensitisation | + | 0.5068 | 50.68% |
| Respiratory toxicity | - | 0.5778 | 57.78% |
| Reproductive toxicity | - | 0.5889 | 58.89% |
| Mitochondrial toxicity | - | 0.6000 | 60.00% |
| Nephrotoxicity | + | 0.4852 | 48.52% |
| Acute Oral Toxicity (c) | III | 0.5697 | 56.97% |
| Estrogen receptor binding | - | 0.6056 | 60.56% |
| Androgen receptor binding | - | 0.7893 | 78.93% |
| Thyroid receptor binding | - | 0.5569 | 55.69% |
| Glucocorticoid receptor binding | - | 0.5820 | 58.20% |
| Aromatase binding | - | 0.6375 | 63.75% |
| PPAR gamma | - | 0.5676 | 56.76% |
| Honey bee toxicity | - | 0.9364 | 93.64% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.6899 | 68.99% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.18% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.91% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.38% | 97.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 86.67% | 95.93% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 85.52% | 86.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.51% | 100.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 83.84% | 96.43% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.85% | 97.25% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.43% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.60% | 89.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162868990 |
| LOTUS | LTS0139238 |
| wikiData | Q105297417 |