2,10,10-Trimethyl-6-methylidene-11-oxatricyclo[7.2.1.01,5]dodec-2-ene
| Internal ID | f7083b7e-859f-4f00-96cc-a5f23c42b43d |
| Taxonomy | Organoheterocyclic compounds > Tetrahydrofurans |
| IUPAC Name | 2,10,10-trimethyl-6-methylidene-11-oxatricyclo[7.2.1.01,5]dodec-2-ene |
| SMILES (Canonical) | CC1=CCC2C13CC(CCC2=C)C(O3)(C)C |
| SMILES (Isomeric) | CC1=CCC2C13CC(CCC2=C)C(O3)(C)C |
| InChI | InChI=1S/C15H22O/c1-10-5-7-12-9-15(16-14(12,3)4)11(2)6-8-13(10)15/h6,12-13H,1,5,7-9H2,2-4H3 |
| InChI Key | MGSOIRWVRUQEDG-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H22O |
| Molecular Weight | 218.33 g/mol |
| Exact Mass | 218.167065321 g/mol |
| Topological Polar Surface Area (TPSA) | 9.20 Ų |
| XlogP | 2.50 |
| Atomic LogP (AlogP) | 3.86 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of 2,10,10-Trimethyl-6-methylidene-11-oxatricyclo[7.2.1.01,5]dodec-2-ene](https://plantaedb.com/storage/docs/compounds/2023/11/21010-trimethyl-6-methylidene-11-oxatricyclo721015dodec-2-ene.jpg "2D Structure of 2,10,10-Trimethyl-6-methylidene-11-oxatricyclo[7.2.1.01,5]dodec-2-ene")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9932 | 99.32% |
| Caco-2 | + | 0.6823 | 68.23% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | + | 0.7000 | 70.00% |
| Subcellular localzation | Lysosomes | 0.5533 | 55.33% |
| OATP2B1 inhibitior | - | 0.8520 | 85.20% |
| OATP1B1 inhibitior | + | 0.9205 | 92.05% |
| OATP1B3 inhibitior | + | 0.9222 | 92.22% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.9635 | 96.35% |
| P-glycoprotein inhibitior | - | 0.9205 | 92.05% |
| P-glycoprotein substrate | - | 0.8895 | 88.95% |
| CYP3A4 substrate | + | 0.5420 | 54.20% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7210 | 72.10% |
| CYP3A4 inhibition | - | 0.9365 | 93.65% |
| CYP2C9 inhibition | - | 0.6276 | 62.76% |
| CYP2C19 inhibition | + | 0.5579 | 55.79% |
| CYP2D6 inhibition | - | 0.9269 | 92.69% |
| CYP1A2 inhibition | + | 0.5843 | 58.43% |
| CYP2C8 inhibition | - | 0.7266 | 72.66% |
| CYP inhibitory promiscuity | - | 0.7713 | 77.13% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7200 | 72.00% |
| Carcinogenicity (trinary) | Non-required | 0.5447 | 54.47% |
| Eye corrosion | - | 0.9158 | 91.58% |
| Eye irritation | - | 0.5188 | 51.88% |
| Skin irritation | - | 0.5393 | 53.93% |
| Skin corrosion | - | 0.9565 | 95.65% |
| Ames mutagenesis | - | 0.8224 | 82.24% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6917 | 69.17% |
| Micronuclear | - | 0.9200 | 92.00% |
| Hepatotoxicity | - | 0.5375 | 53.75% |
| skin sensitisation | + | 0.6769 | 67.69% |
| Respiratory toxicity | - | 0.5778 | 57.78% |
| Reproductive toxicity | - | 0.7000 | 70.00% |
| Mitochondrial toxicity | - | 0.5625 | 56.25% |
| Nephrotoxicity | + | 0.4746 | 47.46% |
| Acute Oral Toxicity (c) | III | 0.8050 | 80.50% |
| Estrogen receptor binding | - | 0.5656 | 56.56% |
| Androgen receptor binding | - | 0.5879 | 58.79% |
| Thyroid receptor binding | - | 0.6789 | 67.89% |
| Glucocorticoid receptor binding | - | 0.7320 | 73.20% |
| Aromatase binding | - | 0.7524 | 75.24% |
| PPAR gamma | - | 0.6531 | 65.31% |
| Honey bee toxicity | - | 0.8891 | 88.91% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | + | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9187 | 91.87% |
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 | 91.93% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.29% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.82% | 100.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 85.62% | 96.43% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.17% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.72% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 73803995 |
| LOTUS | LTS0071178 |
| wikiData | Q105163551 |