4,12-Dimethyl-9-methylidene-5-oxatricyclo[8.2.0.04,6]dodecan-12-ol
| Internal ID | 38352852-3989-4b58-a55e-94bbe3bb574c |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Tertiary alcohols |
| IUPAC Name | 4,12-dimethyl-9-methylidene-5-oxatricyclo[8.2.0.04,6]dodecan-12-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C14H22O2/c1-9-4-5-12-14(3,16-12)7-6-11-10(9)8-13(11,2)15/h10-12,15H,1,4-8H2,2-3H3 |
| InChI Key | FDXOLTKNPDKRPV-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C14H22O2 |
| Molecular Weight | 222.32 g/mol |
| Exact Mass | 222.161979940 g/mol |
| Topological Polar Surface Area (TPSA) | 32.80 Ų |
| XlogP | 1.80 |
| Atomic LogP (AlogP) | 2.66 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of 4,12-Dimethyl-9-methylidene-5-oxatricyclo[8.2.0.04,6]dodecan-12-ol](https://plantaedb.com/storage/docs/compounds/2023/11/412-dimethyl-9-methylidene-5-oxatricyclo820046dodecan-12-ol.jpg "2D Structure of 4,12-Dimethyl-9-methylidene-5-oxatricyclo[8.2.0.04,6]dodecan-12-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9922 | 99.22% |
| Caco-2 | + | 0.7276 | 72.76% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Lysosomes | 0.5296 | 52.96% |
| OATP2B1 inhibitior | - | 0.8473 | 84.73% |
| OATP1B1 inhibitior | + | 0.9328 | 93.28% |
| OATP1B3 inhibitior | + | 0.9644 | 96.44% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.5750 | 57.50% |
| BSEP inhibitior | - | 0.8071 | 80.71% |
| P-glycoprotein inhibitior | - | 0.9256 | 92.56% |
| P-glycoprotein substrate | - | 0.8730 | 87.30% |
| CYP3A4 substrate | + | 0.5939 | 59.39% |
| CYP2C9 substrate | - | 0.7801 | 78.01% |
| CYP2D6 substrate | - | 0.7636 | 76.36% |
| CYP3A4 inhibition | - | 0.5752 | 57.52% |
| CYP2C9 inhibition | - | 0.5639 | 56.39% |
| CYP2C19 inhibition | + | 0.5764 | 57.64% |
| CYP2D6 inhibition | - | 0.9197 | 91.97% |
| CYP1A2 inhibition | + | 0.6738 | 67.38% |
| CYP2C8 inhibition | - | 0.7026 | 70.26% |
| CYP inhibitory promiscuity | - | 0.9311 | 93.11% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8400 | 84.00% |
| Carcinogenicity (trinary) | Non-required | 0.5260 | 52.60% |
| Eye corrosion | - | 0.9572 | 95.72% |
| Eye irritation | - | 0.7237 | 72.37% |
| Skin irritation | - | 0.5393 | 53.93% |
| Skin corrosion | - | 0.9276 | 92.76% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5580 | 55.80% |
| Micronuclear | - | 0.7700 | 77.00% |
| Hepatotoxicity | + | 0.5286 | 52.86% |
| skin sensitisation | + | 0.5200 | 52.00% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.6900 | 69.00% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | - | 0.5733 | 57.33% |
| Acute Oral Toxicity (c) | III | 0.7167 | 71.67% |
| Estrogen receptor binding | - | 0.5786 | 57.86% |
| Androgen receptor binding | - | 0.5000 | 50.00% |
| Thyroid receptor binding | - | 0.5654 | 56.54% |
| Glucocorticoid receptor binding | + | 0.6698 | 66.98% |
| Aromatase binding | - | 0.7078 | 70.78% |
| PPAR gamma | - | 0.8005 | 80.05% |
| Honey bee toxicity | - | 0.9096 | 90.96% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.8644 | 86.44% |
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 | 93.37% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.78% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.46% | 100.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.23% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.88% | 97.09% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 84.63% | 89.05% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 84.06% | 95.38% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.99% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.16% | 95.89% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.74% | 92.94% |
| CHEMBL1871 | P10275 | Androgen Receptor | 81.68% | 96.43% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.54% | 82.69% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.34% | 97.14% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.32% | 90.17% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 81.24% | 94.78% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.92% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.20% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 72780207 |
| LOTUS | LTS0271257 |
| wikiData | Q104993843 |