(1R,4R,6R,7S,10S)-7-hydroxy-4,12,12-trimethyl-5-oxatricyclo[8.2.0.04,6]dodecan-9-one
| Internal ID | 9626182f-a7c2-4c49-8fd2-5e5d790b4161 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Cyclic alcohols and derivatives |
| IUPAC Name | (1R,4R,6R,7S,10S)-7-hydroxy-4,12,12-trimethyl-5-oxatricyclo[8.2.0.04,6]dodecan-9-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C14H22O3/c1-13(2)7-8-9(13)4-5-14(3)12(17-14)11(16)6-10(8)15/h8-9,11-12,16H,4-7H2,1-3H3/t8-,9+,11-,12+,14+/m0/s1 |
| InChI Key | BREAOXGMXUZHFR-ZVJUDGJZSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C14H22O3 |
| Molecular Weight | 238.32 g/mol |
| Exact Mass | 238.15689456 g/mol |
| Topological Polar Surface Area (TPSA) | 49.80 Ų |
| XlogP | 1.30 |
| Atomic LogP (AlogP) | 1.92 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of (1R,4R,6R,7S,10S)-7-hydroxy-4,12,12-trimethyl-5-oxatricyclo[8.2.0.04,6]dodecan-9-one](https://plantaedb.com/storage/docs/compounds/2023/11/1r4r6r7s10s-7-hydroxy-41212-trimethyl-5-oxatricyclo820046dodecan-9-one.jpg "2D Structure of (1R,4R,6R,7S,10S)-7-hydroxy-4,12,12-trimethyl-5-oxatricyclo[8.2.0.04,6]dodecan-9-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9844 | 98.44% |
| Caco-2 | + | 0.6595 | 65.95% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.5477 | 54.77% |
| OATP2B1 inhibitior | - | 0.8440 | 84.40% |
| OATP1B1 inhibitior | + | 0.9094 | 90.94% |
| OATP1B3 inhibitior | + | 0.9623 | 96.23% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.5750 | 57.50% |
| BSEP inhibitior | - | 0.8327 | 83.27% |
| P-glycoprotein inhibitior | - | 0.8557 | 85.57% |
| P-glycoprotein substrate | - | 0.8753 | 87.53% |
| CYP3A4 substrate | + | 0.6271 | 62.71% |
| CYP2C9 substrate | + | 0.5444 | 54.44% |
| CYP2D6 substrate | - | 0.7734 | 77.34% |
| CYP3A4 inhibition | - | 0.8353 | 83.53% |
| CYP2C9 inhibition | - | 0.6430 | 64.30% |
| CYP2C19 inhibition | - | 0.6490 | 64.90% |
| CYP2D6 inhibition | - | 0.9424 | 94.24% |
| CYP1A2 inhibition | - | 0.5254 | 52.54% |
| CYP2C8 inhibition | - | 0.9100 | 91.00% |
| CYP inhibitory promiscuity | - | 0.9864 | 98.64% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.6132 | 61.32% |
| Eye corrosion | - | 0.9507 | 95.07% |
| Eye irritation | - | 0.8763 | 87.63% |
| Skin irritation | + | 0.5000 | 50.00% |
| Skin corrosion | - | 0.8869 | 88.69% |
| Ames mutagenesis | - | 0.7700 | 77.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7504 | 75.04% |
| Micronuclear | - | 0.7200 | 72.00% |
| Hepatotoxicity | - | 0.5844 | 58.44% |
| skin sensitisation | - | 0.6046 | 60.46% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | - | 0.5053 | 50.53% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | + | 0.6571 | 65.71% |
| Acute Oral Toxicity (c) | III | 0.6485 | 64.85% |
| Estrogen receptor binding | + | 0.6122 | 61.22% |
| Androgen receptor binding | + | 0.5749 | 57.49% |
| Thyroid receptor binding | - | 0.5248 | 52.48% |
| Glucocorticoid receptor binding | + | 0.5965 | 59.65% |
| Aromatase binding | - | 0.7282 | 72.82% |
| PPAR gamma | - | 0.6632 | 66.32% |
| Honey bee toxicity | - | 0.8330 | 83.30% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | + | 0.5700 | 57.00% |
| Fish aquatic toxicity | - | 0.4229 | 42.29% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.93% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.74% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.56% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.25% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.17% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.97% | 97.25% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 85.78% | 95.93% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.52% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.28% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.28% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.18% | 89.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 83.84% | 93.04% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 83.20% | 95.38% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 81.73% | 97.05% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.99% | 94.45% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.43% | 97.14% |
| CHEMBL204 | P00734 | Thrombin | 80.24% | 96.01% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 23628195 |
| LOTUS | LTS0045013 |
| wikiData | Q104944742 |