(2S,5S,8S)-4,4,8-trimethyltricyclo[6.3.1.02,5]dodec-1(11)-en-10-one
| Internal ID | 69b6ac10-e2d9-4e79-8116-e77ec01c59d4 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones |
| IUPAC Name | (2S,5S,8S)-4,4,8-trimethyltricyclo[6.3.1.02,5]dodec-1(11)-en-10-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H22O/c1-14(2)9-12-10-6-11(16)8-15(3,7-10)5-4-13(12)14/h6,12-13H,4-5,7-9H2,1-3H3/t12-,13+,15+/m1/s1 |
| InChI Key | KLHLPFBFLHHISR-IPYPFGDCSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C15H22O |
| Molecular Weight | 218.33 g/mol |
| Exact Mass | 218.167065321 g/mol |
| Topological Polar Surface Area (TPSA) | 17.10 Ų |
| XlogP | 3.40 |
| Atomic LogP (AlogP) | 3.74 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of (2S,5S,8S)-4,4,8-trimethyltricyclo[6.3.1.02,5]dodec-1(11)-en-10-one](https://plantaedb.com/storage/docs/compounds/2023/11/2s5s8s-448-trimethyltricyclo631025dodec-111-en-10-one.jpg "2D Structure of (2S,5S,8S)-4,4,8-trimethyltricyclo[6.3.1.02,5]dodec-1(11)-en-10-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9964 | 99.64% |
| Caco-2 | + | 0.9269 | 92.69% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | + | 0.8143 | 81.43% |
| Subcellular localzation | Mitochondria | 0.4700 | 47.00% |
| OATP2B1 inhibitior | - | 0.8467 | 84.67% |
| OATP1B1 inhibitior | + | 0.8891 | 88.91% |
| OATP1B3 inhibitior | + | 0.9726 | 97.26% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | - | 0.7636 | 76.36% |
| P-glycoprotein inhibitior | - | 0.8844 | 88.44% |
| P-glycoprotein substrate | - | 0.9090 | 90.90% |
| CYP3A4 substrate | + | 0.5871 | 58.71% |
| CYP2C9 substrate | - | 0.8170 | 81.70% |
| CYP2D6 substrate | - | 0.8681 | 86.81% |
| CYP3A4 inhibition | - | 0.8944 | 89.44% |
| CYP2C9 inhibition | - | 0.7313 | 73.13% |
| CYP2C19 inhibition | - | 0.6848 | 68.48% |
| CYP2D6 inhibition | - | 0.9324 | 93.24% |
| CYP1A2 inhibition | - | 0.7338 | 73.38% |
| CYP2C8 inhibition | - | 0.9234 | 92.34% |
| CYP inhibitory promiscuity | - | 0.9081 | 90.81% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8700 | 87.00% |
| Carcinogenicity (trinary) | Non-required | 0.4910 | 49.10% |
| Eye corrosion | - | 0.9494 | 94.94% |
| Eye irritation | - | 0.7520 | 75.20% |
| Skin irritation | + | 0.6984 | 69.84% |
| Skin corrosion | - | 0.9654 | 96.54% |
| Ames mutagenesis | - | 0.8400 | 84.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4697 | 46.97% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | + | 0.5948 | 59.48% |
| skin sensitisation | + | 0.7725 | 77.25% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | - | 0.5444 | 54.44% |
| Mitochondrial toxicity | - | 0.5750 | 57.50% |
| Nephrotoxicity | + | 0.6601 | 66.01% |
| Acute Oral Toxicity (c) | III | 0.7411 | 74.11% |
| Estrogen receptor binding | - | 0.7924 | 79.24% |
| Androgen receptor binding | + | 0.5201 | 52.01% |
| Thyroid receptor binding | - | 0.6910 | 69.10% |
| Glucocorticoid receptor binding | - | 0.6638 | 66.38% |
| Aromatase binding | - | 0.7880 | 78.80% |
| PPAR gamma | - | 0.7936 | 79.36% |
| Honey bee toxicity | - | 0.8703 | 87.03% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9728 | 97.28% |
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 | 97.64% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.71% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.50% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.96% | 100.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.75% | 91.11% |
| CHEMBL1871 | P10275 | Androgen Receptor | 87.56% | 96.43% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.14% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.10% | 98.95% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 83.80% | 96.77% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 83.70% | 95.38% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 83.26% | 93.40% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.10% | 93.04% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.94% | 90.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 80.40% | 91.49% |
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 | 14731335 |
| LOTUS | LTS0149961 |
| wikiData | Q105142622 |