4-Methyl-7,11-heptadecadienal
| Internal ID | c42420b8-fcdd-401a-8751-05f88b4c4cfd |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty aldehydes |
| IUPAC Name | (7Z,11Z)-4-methylheptadeca-7,11-dienal |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H32O/c1-3-4-5-6-7-8-9-10-11-12-13-15-18(2)16-14-17-19/h7-8,11-12,17-18H,3-6,9-10,13-16H2,1-2H3/b8-7-,12-11- |
| InChI Key | BXUVLPDAJOPHFD-MQEUWQHPSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C18H32O |
| Molecular Weight | 264.40 g/mol |
| Exact Mass | 264.245315640 g/mol |
| Topological Polar Surface Area (TPSA) | 17.10 Ų |
| XlogP | 6.00 |
| Atomic LogP (AlogP) | 5.85 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 13 |
| (7Z,11Z)-4-methylheptadeca-7,11-dienal |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9954 | 99.54% |
| Caco-2 | + | 0.8671 | 86.71% |
| Blood Brain Barrier | + | 0.9750 | 97.50% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Plasma membrane | 0.5063 | 50.63% |
| OATP2B1 inhibitior | - | 0.8523 | 85.23% |
| OATP1B1 inhibitior | + | 0.8468 | 84.68% |
| OATP1B3 inhibitior | + | 0.9058 | 90.58% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.6160 | 61.60% |
| P-glycoprotein inhibitior | - | 0.8465 | 84.65% |
| P-glycoprotein substrate | - | 0.7931 | 79.31% |
| CYP3A4 substrate | - | 0.5841 | 58.41% |
| CYP2C9 substrate | - | 0.6039 | 60.39% |
| CYP2D6 substrate | - | 0.8091 | 80.91% |
| CYP3A4 inhibition | - | 0.9771 | 97.71% |
| CYP2C9 inhibition | - | 0.9441 | 94.41% |
| CYP2C19 inhibition | - | 0.9614 | 96.14% |
| CYP2D6 inhibition | - | 0.9594 | 95.94% |
| CYP1A2 inhibition | + | 0.7216 | 72.16% |
| CYP2C8 inhibition | - | 0.9719 | 97.19% |
| CYP inhibitory promiscuity | - | 0.8349 | 83.49% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5900 | 59.00% |
| Carcinogenicity (trinary) | Non-required | 0.7300 | 73.00% |
| Eye corrosion | + | 0.9810 | 98.10% |
| Eye irritation | + | 0.6663 | 66.63% |
| Skin irritation | + | 0.8176 | 81.76% |
| Skin corrosion | - | 0.9388 | 93.88% |
| Ames mutagenesis | - | 0.9400 | 94.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3679 | 36.79% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | - | 0.6875 | 68.75% |
| skin sensitisation | + | 0.9551 | 95.51% |
| Respiratory toxicity | - | 0.6444 | 64.44% |
| Reproductive toxicity | - | 0.9889 | 98.89% |
| Mitochondrial toxicity | - | 1.0000 | 100.00% |
| Nephrotoxicity | + | 0.4892 | 48.92% |
| Acute Oral Toxicity (c) | III | 0.7722 | 77.22% |
| Estrogen receptor binding | - | 0.6244 | 62.44% |
| Androgen receptor binding | - | 0.7898 | 78.98% |
| Thyroid receptor binding | + | 0.7884 | 78.84% |
| Glucocorticoid receptor binding | - | 0.5548 | 55.48% |
| Aromatase binding | - | 0.7121 | 71.21% |
| PPAR gamma | + | 0.7888 | 78.88% |
| Honey bee toxicity | - | 0.9597 | 95.97% |
| Biodegradation | + | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | + | 0.6253 | 62.53% |
| Fish aquatic toxicity | + | 0.9608 | 96.08% |
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 |
|---|---|---|---|---|
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 96.35% | 97.29% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.27% | 98.95% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 94.54% | 85.94% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 94.47% | 89.63% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.91% | 99.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 90.96% | 93.56% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 90.92% | 93.31% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 90.76% | 92.86% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.63% | 97.25% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 88.44% | 92.08% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 87.72% | 96.47% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 87.08% | 89.34% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.92% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.76% | 90.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.40% | 94.73% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.15% | 96.00% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 84.82% | 97.00% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 81.95% | 91.81% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 81.65% | 100.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.31% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10400609 |
| LOTUS | LTS0097705 |
| wikiData | Q77571411 |