(E)-2-methyl-4-[(1R,5S)-2,5,6,6-tetramethylcyclohex-2-en-1-yl]but-2-enal
| Internal ID | 7c0a5efd-9f9a-4c5c-9fae-1a89b392a01a |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Monocyclic monoterpenoids |
| IUPAC Name | (E)-2-methyl-4-[(1R,5S)-2,5,6,6-tetramethylcyclohex-2-en-1-yl]but-2-enal |
| SMILES (Canonical) | CC1CC=C(C(C1(C)C)CC=C(C)C=O)C |
| SMILES (Isomeric) | C[C@H]1CC=C([C@H](C1(C)C)C/C=C(\C)/C=O)C |
| InChI | InChI=1S/C15H24O/c1-11(10-16)6-9-14-12(2)7-8-13(3)15(14,4)5/h6-7,10,13-14H,8-9H2,1-5H3/b11-6+/t13-,14+/m0/s1 |
| InChI Key | MDRHHPDGZDUMAW-QWAJQTJBSA-N |
| Popularity | 0 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 | 3.70 |
| 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,5S)-2,5,6,6-tetramethylcyclohex-2-en-1-yl]but-2-enal](https://plantaedb.com/storage/docs/compounds/2023/11/e-2-methyl-4-1r5s-2566-tetramethylcyclohex-2-en-1-ylbut-2-enal.jpg "2D Structure of (E)-2-methyl-4-[(1R,5S)-2,5,6,6-tetramethylcyclohex-2-en-1-yl]but-2-enal")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9960 | 99.60% |
| Caco-2 | + | 0.7326 | 73.26% |
| Blood Brain Barrier | + | 1.0000 | 100.00% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Lysosomes | 0.4699 | 46.99% |
| OATP2B1 inhibitior | - | 0.8577 | 85.77% |
| OATP1B1 inhibitior | + | 0.9213 | 92.13% |
| OATP1B3 inhibitior | - | 0.2780 | 27.80% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.6316 | 63.16% |
| P-glycoprotein inhibitior | - | 0.9383 | 93.83% |
| P-glycoprotein substrate | - | 0.7537 | 75.37% |
| CYP3A4 substrate | - | 0.5000 | 50.00% |
| CYP2C9 substrate | - | 0.8062 | 80.62% |
| CYP2D6 substrate | - | 0.8511 | 85.11% |
| CYP3A4 inhibition | - | 0.9299 | 92.99% |
| CYP2C9 inhibition | - | 0.8550 | 85.50% |
| CYP2C19 inhibition | - | 0.8502 | 85.02% |
| CYP2D6 inhibition | - | 0.9414 | 94.14% |
| CYP1A2 inhibition | - | 0.8447 | 84.47% |
| CYP2C8 inhibition | - | 0.9005 | 90.05% |
| CYP inhibitory promiscuity | - | 0.6045 | 60.45% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5217 | 52.17% |
| Carcinogenicity (trinary) | Non-required | 0.5636 | 56.36% |
| Eye corrosion | - | 0.7471 | 74.71% |
| Eye irritation | - | 0.8997 | 89.97% |
| Skin irritation | + | 0.7959 | 79.59% |
| Skin corrosion | - | 0.9025 | 90.25% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6654 | 66.54% |
| Micronuclear | - | 0.9800 | 98.00% |
| Hepatotoxicity | - | 0.5054 | 50.54% |
| skin sensitisation | + | 0.9537 | 95.37% |
| Respiratory toxicity | - | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.6444 | 64.44% |
| Mitochondrial toxicity | - | 0.8625 | 86.25% |
| Nephrotoxicity | + | 0.4615 | 46.15% |
| Acute Oral Toxicity (c) | III | 0.7612 | 76.12% |
| Estrogen receptor binding | - | 0.6644 | 66.44% |
| Androgen receptor binding | - | 0.8316 | 83.16% |
| Thyroid receptor binding | - | 0.7273 | 72.73% |
| Glucocorticoid receptor binding | - | 0.8609 | 86.09% |
| Aromatase binding | - | 0.7100 | 71.00% |
| PPAR gamma | - | 0.4859 | 48.59% |
| Honey bee toxicity | - | 0.8417 | 84.17% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.9940 | 99.40% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.78% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.66% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.13% | 95.56% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 89.94% | 90.24% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.64% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.93% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.85% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162850976 |
| LOTUS | LTS0009170 |
| wikiData | Q105161919 |