(E)-1-[(4S)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]but-2-en-1-one
| Internal ID | 57b36068-8177-4d13-94b5-8112bea671e8 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Alpha,beta-unsaturated ketones > Enones |
| IUPAC Name | (E)-1-[(4S)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]but-2-en-1-one |
| SMILES (Canonical) | CC=CC(=O)C1=C(CC(CC1(C)C)O)C |
| SMILES (Isomeric) | C/C=C/C(=O)C1=C(C[C@@H](CC1(C)C)O)C |
| InChI | InChI=1S/C13H20O2/c1-5-6-11(15)12-9(2)7-10(14)8-13(12,3)4/h5-6,10,14H,7-8H2,1-4H3/b6-5+/t10-/m0/s1 |
| InChI Key | UPRXEFYRIACHQZ-PORFMDCZSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C13H20O2 |
| Molecular Weight | 208.30 g/mol |
| Exact Mass | 208.146329876 g/mol |
| Topological Polar Surface Area (TPSA) | 37.30 Ų |
| XlogP | 2.10 |
| Atomic LogP (AlogP) | 2.63 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of (E)-1-[(4S)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]but-2-en-1-one](https://plantaedb.com/storage/docs/compounds/2023/07/e-1-4s-4-hydroxy-266-trimethylcyclohexen-1-ylbut-2-en-1-one.jpg "2D Structure of (E)-1-[(4S)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]but-2-en-1-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9970 | 99.70% |
| Caco-2 | + | 0.8543 | 85.43% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.7261 | 72.61% |
| OATP2B1 inhibitior | - | 0.8542 | 85.42% |
| OATP1B1 inhibitior | + | 0.9029 | 90.29% |
| OATP1B3 inhibitior | + | 0.9637 | 96.37% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.7440 | 74.40% |
| P-glycoprotein inhibitior | - | 0.9859 | 98.59% |
| P-glycoprotein substrate | - | 0.9201 | 92.01% |
| CYP3A4 substrate | + | 0.5091 | 50.91% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8719 | 87.19% |
| CYP3A4 inhibition | - | 0.8941 | 89.41% |
| CYP2C9 inhibition | - | 0.9074 | 90.74% |
| CYP2C19 inhibition | - | 0.8071 | 80.71% |
| CYP2D6 inhibition | - | 0.9447 | 94.47% |
| CYP1A2 inhibition | - | 0.9162 | 91.62% |
| CYP2C8 inhibition | - | 0.8743 | 87.43% |
| CYP inhibitory promiscuity | - | 0.9130 | 91.30% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.7057 | 70.57% |
| Carcinogenicity (trinary) | Non-required | 0.5606 | 56.06% |
| Eye corrosion | - | 0.9431 | 94.31% |
| Eye irritation | + | 0.7136 | 71.36% |
| Skin irritation | + | 0.6254 | 62.54% |
| Skin corrosion | - | 0.9558 | 95.58% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6337 | 63.37% |
| Micronuclear | - | 0.9200 | 92.00% |
| Hepatotoxicity | - | 0.6088 | 60.88% |
| skin sensitisation | + | 0.9201 | 92.01% |
| Respiratory toxicity | - | 0.5778 | 57.78% |
| Reproductive toxicity | - | 0.5667 | 56.67% |
| Mitochondrial toxicity | - | 0.7750 | 77.50% |
| Nephrotoxicity | - | 0.6508 | 65.08% |
| Acute Oral Toxicity (c) | III | 0.8385 | 83.85% |
| Estrogen receptor binding | - | 0.9644 | 96.44% |
| Androgen receptor binding | - | 0.7495 | 74.95% |
| Thyroid receptor binding | - | 0.7438 | 74.38% |
| Glucocorticoid receptor binding | - | 0.8069 | 80.69% |
| Aromatase binding | - | 0.9106 | 91.06% |
| PPAR gamma | - | 0.8379 | 83.79% |
| Honey bee toxicity | - | 0.8936 | 89.36% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.8802 | 88.02% |
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 | 94.37% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.96% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.53% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.66% | 89.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.74% | 90.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 92254819 |
| NPASS | NPC224205 |
| LOTUS | LTS0141510 |
| wikiData | Q105276965 |