(4S)-4-(3-oxoprop-1-en-2-yl)cyclohexene-1-carbaldehyde
| Internal ID | 6fac44ea-10b7-44fd-a0b9-3156aaf5b6a7 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Menthane monoterpenoids |
| IUPAC Name | (4S)-4-(3-oxoprop-1-en-2-yl)cyclohexene-1-carbaldehyde |
| SMILES (Canonical) | C=C(C=O)C1CCC(=CC1)C=O |
| SMILES (Isomeric) | C=C(C=O)[C@H]1CCC(=CC1)C=O |
| InChI | InChI=1S/C10H12O2/c1-8(6-11)10-4-2-9(7-12)3-5-10/h2,6-7,10H,1,3-5H2/t10-/m1/s1 |
| InChI Key | LMTPRFICCZFNBL-SNVBAGLBSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C10H12O2 |
| Molecular Weight | 164.20 g/mol |
| Exact Mass | 164.083729621 g/mol |
| Topological Polar Surface Area (TPSA) | 34.10 Ų |
| XlogP | 1.30 |
| Atomic LogP (AlogP) | 1.67 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| NSC746540 |
| NSC-746540 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9903 | 99.03% |
| Caco-2 | - | 0.5346 | 53.46% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | + | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.5245 | 52.45% |
| OATP2B1 inhibitior | - | 0.8562 | 85.62% |
| OATP1B1 inhibitior | + | 0.9261 | 92.61% |
| OATP1B3 inhibitior | + | 0.9391 | 93.91% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | - | 0.9200 | 92.00% |
| P-glycoprotein inhibitior | - | 0.9784 | 97.84% |
| P-glycoprotein substrate | - | 0.9750 | 97.50% |
| CYP3A4 substrate | - | 0.6043 | 60.43% |
| CYP2C9 substrate | - | 0.7867 | 78.67% |
| CYP2D6 substrate | - | 0.8107 | 81.07% |
| CYP3A4 inhibition | - | 0.8721 | 87.21% |
| CYP2C9 inhibition | - | 0.9134 | 91.34% |
| CYP2C19 inhibition | - | 0.8920 | 89.20% |
| CYP2D6 inhibition | - | 0.9494 | 94.94% |
| CYP1A2 inhibition | - | 0.8412 | 84.12% |
| CYP2C8 inhibition | - | 0.8941 | 89.41% |
| CYP inhibitory promiscuity | - | 0.7916 | 79.16% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6343 | 63.43% |
| Carcinogenicity (trinary) | Non-required | 0.6665 | 66.65% |
| Eye corrosion | + | 0.9658 | 96.58% |
| Eye irritation | + | 0.8546 | 85.46% |
| Skin irritation | + | 0.7419 | 74.19% |
| Skin corrosion | - | 0.9110 | 91.10% |
| Ames mutagenesis | - | 0.8000 | 80.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5837 | 58.37% |
| Micronuclear | - | 0.9300 | 93.00% |
| Hepatotoxicity | + | 0.5940 | 59.40% |
| skin sensitisation | + | 0.8840 | 88.40% |
| Respiratory toxicity | - | 0.7889 | 78.89% |
| Reproductive toxicity | - | 0.8000 | 80.00% |
| Mitochondrial toxicity | - | 0.7625 | 76.25% |
| Nephrotoxicity | + | 0.5145 | 51.45% |
| Acute Oral Toxicity (c) | III | 0.6504 | 65.04% |
| Estrogen receptor binding | - | 0.7462 | 74.62% |
| Androgen receptor binding | - | 0.7702 | 77.02% |
| Thyroid receptor binding | - | 0.8119 | 81.19% |
| Glucocorticoid receptor binding | - | 0.6080 | 60.80% |
| Aromatase binding | - | 0.6474 | 64.74% |
| PPAR gamma | - | 0.7153 | 71.53% |
| Honey bee toxicity | - | 0.9238 | 92.38% |
| Biodegradation | - | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.9767 | 97.67% |
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 |
|---|---|---|---|---|
| CHEMBL1951 | P21397 | Monoamine oxidase A | 94.83% | 91.49% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.61% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.58% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.49% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.45% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 23625545 |
| LOTUS | LTS0066896 |
| wikiData | Q105154138 |