(R)-alpha-Citronellal
| Internal ID | 8c6dc4c6-a527-464c-9d56-4f29decfd090 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Aldehydes > Medium-chain aldehydes |
| IUPAC Name | (3R)-3,7-dimethyloct-7-enal |
| SMILES (Canonical) | CC(CCCC(=C)C)CC=O |
| SMILES (Isomeric) | C[C@H](CCCC(=C)C)CC=O |
| InChI | InChI=1S/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h8,10H,1,4-7H2,2-3H3/t10-/m1/s1 |
| InChI Key | KQZAHMIZMBERJX-SNVBAGLBSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C10H18O |
| Molecular Weight | 154.25 g/mol |
| Exact Mass | 154.135765193 g/mol |
| Topological Polar Surface Area (TPSA) | 17.10 Ų |
| XlogP | 3.30 |
| Atomic LogP (AlogP) | 2.96 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 6 |
| alpha-Citronellal, (R)- |
| TQH4QXO4CV |
| UNII-TQH4QXO4CV |
| 7-Octenal, 3,7-dimethyl-, (3R)- |
| 105485-65-2 |
| (+)-Rhodinal |
| (R)-.ALPHA.-CITRONELLAL |
| .ALPHA.-CITRONELLAL, (R)- |
| Q27290180 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9909 | 99.09% |
| Caco-2 | + | 0.8561 | 85.61% |
| Blood Brain Barrier | + | 1.0000 | 100.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Lysosomes | 0.3109 | 31.09% |
| OATP2B1 inhibitior | - | 0.8503 | 85.03% |
| OATP1B1 inhibitior | + | 0.9167 | 91.67% |
| OATP1B3 inhibitior | + | 0.9088 | 90.88% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.8904 | 89.04% |
| P-glycoprotein inhibitior | - | 0.9839 | 98.39% |
| P-glycoprotein substrate | - | 0.8811 | 88.11% |
| CYP3A4 substrate | - | 0.5860 | 58.60% |
| CYP2C9 substrate | - | 0.5888 | 58.88% |
| CYP2D6 substrate | - | 0.7942 | 79.42% |
| CYP3A4 inhibition | - | 0.9499 | 94.99% |
| CYP2C9 inhibition | - | 0.9379 | 93.79% |
| CYP2C19 inhibition | - | 0.9313 | 93.13% |
| CYP2D6 inhibition | - | 0.9609 | 96.09% |
| CYP1A2 inhibition | - | 0.5456 | 54.56% |
| CYP2C8 inhibition | - | 0.9842 | 98.42% |
| CYP inhibitory promiscuity | - | 0.8421 | 84.21% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5600 | 56.00% |
| Carcinogenicity (trinary) | Non-required | 0.6251 | 62.51% |
| Eye corrosion | + | 0.8766 | 87.66% |
| Eye irritation | + | 0.9457 | 94.57% |
| Skin irritation | + | 0.7598 | 75.98% |
| Skin corrosion | - | 0.9490 | 94.90% |
| Ames mutagenesis | - | 0.9300 | 93.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6186 | 61.86% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | + | 0.5375 | 53.75% |
| skin sensitisation | + | 0.9290 | 92.90% |
| Respiratory toxicity | - | 0.7222 | 72.22% |
| Reproductive toxicity | - | 0.9889 | 98.89% |
| Mitochondrial toxicity | - | 0.9875 | 98.75% |
| Nephrotoxicity | + | 0.5386 | 53.86% |
| Acute Oral Toxicity (c) | III | 0.8792 | 87.92% |
| Estrogen receptor binding | - | 0.9520 | 95.20% |
| Androgen receptor binding | - | 0.9149 | 91.49% |
| Thyroid receptor binding | - | 0.6783 | 67.83% |
| Glucocorticoid receptor binding | - | 0.8109 | 81.09% |
| Aromatase binding | - | 0.7255 | 72.55% |
| PPAR gamma | - | 0.8087 | 80.87% |
| Honey bee toxicity | - | 0.9084 | 90.84% |
| Biodegradation | + | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | - | 0.8400 | 84.00% |
| Fish aquatic toxicity | + | 0.9800 | 98.00% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 94.14% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.42% | 96.09% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 91.37% | 97.29% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 85.31% | 96.47% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.58% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.93% | 94.73% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 83.92% | 85.94% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.52% | 90.71% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 82.53% | 95.71% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 82.34% | 91.11% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 81.12% | 89.34% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.11% | 95.56% |
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compound!
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