(1S,2S,5S,8R)-2-methoxy-4,4,8-trimethyltricyclo[6.3.1.01,5]dodecan-9-one
| Internal ID | 50305be5-68e3-4653-8236-1656677f208c |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | (1S,2S,5S,8R)-2-methoxy-4,4,8-trimethyltricyclo[6.3.1.01,5]dodecan-9-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H26O2/c1-14(2)9-13(18-4)16-8-6-12(17)15(3,10-16)7-5-11(14)16/h11,13H,5-10H2,1-4H3/t11-,13-,15+,16-/m0/s1 |
| InChI Key | OPOZLLBXDVIYTB-YUDUHTQSSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C16H26O2 |
| Molecular Weight | 250.38 g/mol |
| Exact Mass | 250.193280068 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 3.10 |
| Atomic LogP (AlogP) | 3.59 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of (1S,2S,5S,8R)-2-methoxy-4,4,8-trimethyltricyclo[6.3.1.01,5]dodecan-9-one](https://plantaedb.com/storage/docs/compounds/2023/11/1s2s5s8r-2-methoxy-448-trimethyltricyclo631015dodecan-9-one.jpg "2D Structure of (1S,2S,5S,8R)-2-methoxy-4,4,8-trimethyltricyclo[6.3.1.01,5]dodecan-9-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.8338 | 83.38% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | + | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.7220 | 72.20% |
| OATP2B1 inhibitior | - | 0.8451 | 84.51% |
| OATP1B1 inhibitior | + | 0.9361 | 93.61% |
| OATP1B3 inhibitior | + | 0.9697 | 96.97% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | - | 0.8736 | 87.36% |
| P-glycoprotein inhibitior | - | 0.9135 | 91.35% |
| P-glycoprotein substrate | - | 0.9297 | 92.97% |
| CYP3A4 substrate | + | 0.5911 | 59.11% |
| CYP2C9 substrate | - | 0.7896 | 78.96% |
| CYP2D6 substrate | - | 0.7731 | 77.31% |
| CYP3A4 inhibition | - | 0.8427 | 84.27% |
| CYP2C9 inhibition | - | 0.7873 | 78.73% |
| CYP2C19 inhibition | - | 0.6651 | 66.51% |
| CYP2D6 inhibition | - | 0.9685 | 96.85% |
| CYP1A2 inhibition | - | 0.8639 | 86.39% |
| CYP2C8 inhibition | - | 0.8358 | 83.58% |
| CYP inhibitory promiscuity | - | 0.9395 | 93.95% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9320 | 93.20% |
| Carcinogenicity (trinary) | Non-required | 0.5707 | 57.07% |
| Eye corrosion | - | 0.9682 | 96.82% |
| Eye irritation | + | 0.7081 | 70.81% |
| Skin irritation | + | 0.5355 | 53.55% |
| Skin corrosion | - | 0.9709 | 97.09% |
| Ames mutagenesis | - | 0.7800 | 78.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5164 | 51.64% |
| Micronuclear | - | 0.8900 | 89.00% |
| Hepatotoxicity | - | 0.6500 | 65.00% |
| skin sensitisation | + | 0.4837 | 48.37% |
| Respiratory toxicity | - | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | - | 0.7250 | 72.50% |
| Nephrotoxicity | + | 0.6450 | 64.50% |
| Acute Oral Toxicity (c) | III | 0.7168 | 71.68% |
| Estrogen receptor binding | - | 0.5055 | 50.55% |
| Androgen receptor binding | + | 0.6379 | 63.79% |
| Thyroid receptor binding | - | 0.5913 | 59.13% |
| Glucocorticoid receptor binding | - | 0.6825 | 68.25% |
| Aromatase binding | - | 0.4878 | 48.78% |
| PPAR gamma | - | 0.5452 | 54.52% |
| Honey bee toxicity | - | 0.8505 | 85.05% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | + | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9540 | 95.40% |
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 | 92.52% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.42% | 91.11% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 90.97% | 94.75% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.97% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.67% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.76% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.13% | 95.56% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 86.71% | 92.94% |
| CHEMBL301 | P24941 | Cyclin-dependent kinase 2 | 84.13% | 91.23% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.67% | 92.62% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 82.39% | 93.03% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 82.36% | 82.69% |
| CHEMBL1871 | P10275 | Androgen Receptor | 82.03% | 96.43% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.82% | 100.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.31% | 97.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.82% | 99.23% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 10634451 |
| LOTUS | LTS0274027 |
| wikiData | Q105196485 |