2-Ethenyl-2,6,6-trimethyl-3,6-dihydro-2H-pyran
| Internal ID | e4407f22-61a1-49c6-b8d0-75fc997a22f4 |
| Taxonomy | Organoheterocyclic compounds > Pyrans |
| IUPAC Name | 2-ethenyl-2,6,6-trimethyl-3H-pyran |
| SMILES (Canonical) | CC1(C=CCC(O1)(C)C=C)C |
| SMILES (Isomeric) | CC1(C=CCC(O1)(C)C=C)C |
| InChI | InChI=1S/C10H16O/c1-5-10(4)8-6-7-9(2,3)11-10/h5-7H,1,8H2,2-4H3 |
| InChI Key | XFDJWESOIHLOCV-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C10H16O |
| Molecular Weight | 152.23 g/mol |
| Exact Mass | 152.120115130 g/mol |
| Topological Polar Surface Area (TPSA) | 9.20 Ų |
| XlogP | 2.20 |
| Atomic LogP (AlogP) | 2.69 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| 133946-25-5 |
| 2-Ethenyl-2,6,6-trimethyl-3,6-dihydro-2H-pyran |
| DTXSID80768136 |
| XFDJWESOIHLOCV-UHFFFAOYSA-N |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9790 | 97.90% |
| Caco-2 | + | 0.9041 | 90.41% |
| Blood Brain Barrier | + | 0.9250 | 92.50% |
| Human oral bioavailability | + | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.4101 | 41.01% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9289 | 92.89% |
| OATP1B3 inhibitior | + | 0.9491 | 94.91% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.8364 | 83.64% |
| P-glycoprotein inhibitior | - | 0.9773 | 97.73% |
| P-glycoprotein substrate | - | 0.9623 | 96.23% |
| CYP3A4 substrate | - | 0.5731 | 57.31% |
| CYP2C9 substrate | - | 0.8000 | 80.00% |
| CYP2D6 substrate | - | 0.7355 | 73.55% |
| CYP3A4 inhibition | - | 0.6701 | 67.01% |
| CYP2C9 inhibition | - | 0.6664 | 66.64% |
| CYP2C19 inhibition | - | 0.5341 | 53.41% |
| CYP2D6 inhibition | - | 0.9387 | 93.87% |
| CYP1A2 inhibition | - | 0.5417 | 54.17% |
| CYP2C8 inhibition | - | 0.9004 | 90.04% |
| CYP inhibitory promiscuity | - | 0.8106 | 81.06% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6163 | 61.63% |
| Carcinogenicity (trinary) | Warning | 0.4974 | 49.74% |
| Eye corrosion | + | 0.5318 | 53.18% |
| Eye irritation | + | 0.9220 | 92.20% |
| Skin irritation | + | 0.6740 | 67.40% |
| Skin corrosion | - | 0.9031 | 90.31% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7651 | 76.51% |
| Micronuclear | - | 0.9100 | 91.00% |
| Hepatotoxicity | + | 0.6500 | 65.00% |
| skin sensitisation | + | 0.8705 | 87.05% |
| Respiratory toxicity | - | 0.6333 | 63.33% |
| Reproductive toxicity | - | 0.8222 | 82.22% |
| Mitochondrial toxicity | - | 0.8685 | 86.85% |
| Nephrotoxicity | + | 0.7974 | 79.74% |
| Acute Oral Toxicity (c) | III | 0.8774 | 87.74% |
| Estrogen receptor binding | - | 0.8821 | 88.21% |
| Androgen receptor binding | - | 0.9318 | 93.18% |
| Thyroid receptor binding | - | 0.8494 | 84.94% |
| Glucocorticoid receptor binding | - | 0.6953 | 69.53% |
| Aromatase binding | - | 0.8656 | 86.56% |
| PPAR gamma | - | 0.9041 | 90.41% |
| Honey bee toxicity | - | 0.8365 | 83.65% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | - | 0.4507 | 45.07% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 92.41% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.74% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.15% | 96.09% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 81.40% | 85.30% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 71341137 |
| LOTUS | LTS0143466 |
| wikiData | Q82726305 |