(E)-2-methyl-4-[(1R,3S)-2,2,3-trimethyl-6-methylidenecyclohexyl]but-2-enal
| Internal ID | aed6de44-0da9-48cb-8c55-898ccd101cb5 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Monocyclic monoterpenoids |
| IUPAC Name | (E)-2-methyl-4-[(1R,3S)-2,2,3-trimethyl-6-methylidenecyclohexyl]but-2-enal |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H24O/c1-11(10-16)6-9-14-12(2)7-8-13(3)15(14,4)5/h6,10,13-14H,2,7-9H2,1,3-5H3/b11-6+/t13-,14+/m0/s1 |
| InChI Key | RPZAZSFFYAYDLY-QWAJQTJBSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C15H24O |
| Molecular Weight | 220.35 g/mol |
| Exact Mass | 220.182715385 g/mol |
| Topological Polar Surface Area (TPSA) | 17.10 Ų |
| XlogP | 3.90 |
| Atomic LogP (AlogP) | 4.15 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of (E)-2-methyl-4-[(1R,3S)-2,2,3-trimethyl-6-methylidenecyclohexyl]but-2-enal](https://plantaedb.com/storage/docs/compounds/2023/11/e-2-methyl-4-1r3s-223-trimethyl-6-methylidenecyclohexylbut-2-enal.jpg "2D Structure of (E)-2-methyl-4-[(1R,3S)-2,2,3-trimethyl-6-methylidenecyclohexyl]but-2-enal")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9933 | 99.33% |
| Caco-2 | + | 0.7865 | 78.65% |
| Blood Brain Barrier | + | 1.0000 | 100.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Lysosomes | 0.4397 | 43.97% |
| OATP2B1 inhibitior | - | 0.8559 | 85.59% |
| OATP1B1 inhibitior | + | 0.8969 | 89.69% |
| OATP1B3 inhibitior | - | 0.3794 | 37.94% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | - | 0.6509 | 65.09% |
| P-glycoprotein inhibitior | - | 0.9473 | 94.73% |
| P-glycoprotein substrate | - | 0.8277 | 82.77% |
| CYP3A4 substrate | + | 0.5353 | 53.53% |
| CYP2C9 substrate | - | 0.8062 | 80.62% |
| CYP2D6 substrate | - | 0.8511 | 85.11% |
| CYP3A4 inhibition | - | 0.9053 | 90.53% |
| CYP2C9 inhibition | - | 0.8426 | 84.26% |
| CYP2C19 inhibition | - | 0.8559 | 85.59% |
| CYP2D6 inhibition | - | 0.9559 | 95.59% |
| CYP1A2 inhibition | - | 0.7681 | 76.81% |
| CYP2C8 inhibition | - | 0.8608 | 86.08% |
| CYP inhibitory promiscuity | - | 0.6897 | 68.97% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7000 | 70.00% |
| Carcinogenicity (trinary) | Non-required | 0.5561 | 55.61% |
| Eye corrosion | - | 0.8350 | 83.50% |
| Eye irritation | - | 0.9053 | 90.53% |
| Skin irritation | + | 0.6642 | 66.42% |
| Skin corrosion | - | 0.9863 | 98.63% |
| Ames mutagenesis | - | 0.7500 | 75.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7143 | 71.43% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | - | 0.5608 | 56.08% |
| skin sensitisation | + | 0.9077 | 90.77% |
| Respiratory toxicity | - | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.5667 | 56.67% |
| Mitochondrial toxicity | - | 0.8375 | 83.75% |
| Nephrotoxicity | - | 0.5664 | 56.64% |
| Acute Oral Toxicity (c) | III | 0.7763 | 77.63% |
| Estrogen receptor binding | - | 0.6229 | 62.29% |
| Androgen receptor binding | - | 0.7263 | 72.63% |
| Thyroid receptor binding | - | 0.6527 | 65.27% |
| Glucocorticoid receptor binding | - | 0.7754 | 77.54% |
| Aromatase binding | - | 0.6114 | 61.14% |
| PPAR gamma | - | 0.5812 | 58.12% |
| Honey bee toxicity | - | 0.8281 | 82.81% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 | 95.72% | 91.11% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 90.59% | 95.92% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.94% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.18% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.23% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.20% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.52% | 100.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.06% | 95.89% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.04% | 91.19% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163049815 |
| LOTUS | LTS0150032 |
| wikiData | Q105243156 |