2,2,6-Trimethyl-3-[(2-methylcyclopent-2-en-1-ylidene)methyl]-3,4-dihydropyran
| Internal ID | 3254eb34-bb0a-447a-b1b9-557ef802970e |
| Taxonomy | Organoheterocyclic compounds > Oxacyclic compounds |
| IUPAC Name | 2,2,6-trimethyl-3-[(2-methylcyclopent-2-en-1-ylidene)methyl]-3,4-dihydropyran |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H22O/c1-11-6-5-7-13(11)10-14-9-8-12(2)16-15(14,3)4/h6,8,10,14H,5,7,9H2,1-4H3 |
| InChI Key | MYZKUEUGZJCSJL-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 | 3.20 |
| Atomic LogP (AlogP) | 4.37 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 2,2,6-Trimethyl-3-[(2-methylcyclopent-2-en-1-ylidene)methyl]-3,4-dihydropyran](https://plantaedb.com/storage/docs/compounds/2023/11/226-trimethyl-3-2-methylcyclopent-2-en-1-ylidenemethyl-34-dihydropyran.jpg "2D Structure of 2,2,6-Trimethyl-3-[(2-methylcyclopent-2-en-1-ylidene)methyl]-3,4-dihydropyran")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9889 | 98.89% |
| Caco-2 | + | 0.8570 | 85.70% |
| Blood Brain Barrier | + | 0.9000 | 90.00% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Lysosomes | 0.5258 | 52.58% |
| OATP2B1 inhibitior | - | 0.8606 | 86.06% |
| OATP1B1 inhibitior | + | 0.9357 | 93.57% |
| OATP1B3 inhibitior | + | 0.8794 | 87.94% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | - | 0.5894 | 58.94% |
| P-glycoprotein inhibitior | - | 0.9093 | 90.93% |
| P-glycoprotein substrate | - | 0.9024 | 90.24% |
| CYP3A4 substrate | - | 0.5121 | 51.21% |
| CYP2C9 substrate | - | 0.8062 | 80.62% |
| CYP2D6 substrate | - | 0.7614 | 76.14% |
| CYP3A4 inhibition | - | 0.9238 | 92.38% |
| CYP2C9 inhibition | - | 0.7766 | 77.66% |
| CYP2C19 inhibition | - | 0.6608 | 66.08% |
| CYP2D6 inhibition | - | 0.9351 | 93.51% |
| CYP1A2 inhibition | - | 0.6309 | 63.09% |
| CYP2C8 inhibition | - | 0.7739 | 77.39% |
| CYP inhibitory promiscuity | - | 0.5269 | 52.69% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7828 | 78.28% |
| Carcinogenicity (trinary) | Non-required | 0.5523 | 55.23% |
| Eye corrosion | - | 0.9154 | 91.54% |
| Eye irritation | + | 0.5764 | 57.64% |
| Skin irritation | + | 0.6886 | 68.86% |
| Skin corrosion | - | 0.9444 | 94.44% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7073 | 70.73% |
| Micronuclear | - | 0.9400 | 94.00% |
| Hepatotoxicity | - | 0.6125 | 61.25% |
| skin sensitisation | + | 0.7965 | 79.65% |
| Respiratory toxicity | - | 0.6889 | 68.89% |
| Reproductive toxicity | - | 0.7111 | 71.11% |
| Mitochondrial toxicity | - | 0.7625 | 76.25% |
| Nephrotoxicity | + | 0.5580 | 55.80% |
| Acute Oral Toxicity (c) | III | 0.7688 | 76.88% |
| Estrogen receptor binding | - | 0.7001 | 70.01% |
| Androgen receptor binding | - | 0.7085 | 70.85% |
| Thyroid receptor binding | - | 0.6518 | 65.18% |
| Glucocorticoid receptor binding | - | 0.5964 | 59.64% |
| Aromatase binding | - | 0.6937 | 69.37% |
| PPAR gamma | - | 0.5902 | 59.02% |
| Honey bee toxicity | - | 0.8799 | 87.99% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.6700 | 67.00% |
| Fish aquatic toxicity | + | 0.8232 | 82.32% |
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 | 94.43% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.02% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.34% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.22% | 94.73% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 83.80% | 83.82% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.83% | 100.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.24% | 94.75% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.90% | 97.09% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 73803999 |
| LOTUS | LTS0211111 |
| wikiData | Q105175309 |