5-Methyl-8-(6-methylhept-5-en-2-yl)cyclonona-1,4-diene-1-carbaldehyde
| Internal ID | 49480bfb-11e8-454f-8885-dd8fad2cbbb1 |
| Taxonomy | Organic oxygen compounds > Organic oxides |
| IUPAC Name | 5-methyl-8-(6-methylhept-5-en-2-yl)cyclonona-1,4-diene-1-carbaldehyde |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H30O/c1-15(2)7-5-9-17(4)19-12-11-16(3)8-6-10-18(13-19)14-20/h7-8,10,14,17,19H,5-6,9,11-13H2,1-4H3 |
| InChI Key | BOKICKKUMVGYBA-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H30O |
| Molecular Weight | 274.40 g/mol |
| Exact Mass | 274.229665576 g/mol |
| Topological Polar Surface Area (TPSA) | 17.10 Ų |
| XlogP | 5.70 |
| Atomic LogP (AlogP) | 5.63 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9960 | 99.60% |
| Caco-2 | + | 0.9617 | 96.17% |
| Blood Brain Barrier | + | 0.9750 | 97.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Nucleus | 0.3503 | 35.03% |
| OATP2B1 inhibitior | - | 0.8555 | 85.55% |
| OATP1B1 inhibitior | + | 0.8652 | 86.52% |
| OATP1B3 inhibitior | + | 0.9316 | 93.16% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.7817 | 78.17% |
| P-glycoprotein inhibitior | - | 0.6655 | 66.55% |
| P-glycoprotein substrate | - | 0.7614 | 76.14% |
| CYP3A4 substrate | + | 0.5129 | 51.29% |
| CYP2C9 substrate | - | 0.5929 | 59.29% |
| CYP2D6 substrate | - | 0.8385 | 83.85% |
| CYP3A4 inhibition | - | 0.9625 | 96.25% |
| CYP2C9 inhibition | - | 0.8404 | 84.04% |
| CYP2C19 inhibition | - | 0.8592 | 85.92% |
| CYP2D6 inhibition | - | 0.9575 | 95.75% |
| CYP1A2 inhibition | - | 0.6001 | 60.01% |
| CYP2C8 inhibition | - | 0.8944 | 89.44% |
| CYP inhibitory promiscuity | - | 0.6832 | 68.32% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7000 | 70.00% |
| Carcinogenicity (trinary) | Non-required | 0.5658 | 56.58% |
| Eye corrosion | + | 0.5124 | 51.24% |
| Eye irritation | - | 0.8817 | 88.17% |
| Skin irritation | + | 0.7635 | 76.35% |
| Skin corrosion | - | 0.9170 | 91.70% |
| Ames mutagenesis | - | 0.7800 | 78.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8674 | 86.74% |
| Micronuclear | - | 0.9900 | 99.00% |
| Hepatotoxicity | - | 0.5593 | 55.93% |
| skin sensitisation | + | 0.9519 | 95.19% |
| Respiratory toxicity | - | 0.5667 | 56.67% |
| Reproductive toxicity | - | 0.7889 | 78.89% |
| Mitochondrial toxicity | - | 0.7625 | 76.25% |
| Nephrotoxicity | + | 0.6218 | 62.18% |
| Acute Oral Toxicity (c) | III | 0.6932 | 69.32% |
| Estrogen receptor binding | - | 0.8179 | 81.79% |
| Androgen receptor binding | - | 0.6053 | 60.53% |
| Thyroid receptor binding | - | 0.5247 | 52.47% |
| Glucocorticoid receptor binding | - | 0.7040 | 70.40% |
| Aromatase binding | - | 0.7767 | 77.67% |
| PPAR gamma | - | 0.5581 | 55.81% |
| Honey bee toxicity | - | 0.9071 | 90.71% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.7400 | 74.00% |
| Fish aquatic toxicity | + | 0.9893 | 98.93% |
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 | 95.47% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.83% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.24% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.67% | 94.73% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.24% | 93.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.96% | 95.89% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 84.34% | 93.03% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 84.29% | 96.47% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.04% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.83% | 90.71% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 82.83% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.98% | 94.45% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.13% | 95.89% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 80.60% | 97.47% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 74000027 |
| LOTUS | LTS0269401 |
| wikiData | Q104939284 |