2-Undecene, 9-methyl-, (E)-
| Internal ID | 786b571e-9d40-47d5-be23-1e0df84c8fbb |
| Taxonomy | Hydrocarbons > Unsaturated hydrocarbons > Unsaturated aliphatic hydrocarbons |
| IUPAC Name | (E)-9-methylundec-2-ene |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C12H24/c1-4-6-7-8-9-10-11-12(3)5-2/h4,6,12H,5,7-11H2,1-3H3/b6-4+ |
| InChI Key | KPHXWWCESYQGHX-GQCTYLIASA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C12H24 |
| Molecular Weight | 168.32 g/mol |
| Exact Mass | 168.187800766 g/mol |
| Topological Polar Surface Area (TPSA) | 0.00 Ų |
| XlogP | 5.60 |
| Atomic LogP (AlogP) | 4.56 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 7 |
| SCHEMBL2012578 |
| (2E)-9-Methyl-2-undecene # |
| KPHXWWCESYQGHX-GQCTYLIASA-N |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9924 | 99.24% |
| Caco-2 | + | 0.9777 | 97.77% |
| Blood Brain Barrier | + | 0.9750 | 97.50% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Lysosomes | 0.4078 | 40.78% |
| OATP2B1 inhibitior | - | 0.8473 | 84.73% |
| OATP1B1 inhibitior | + | 0.8499 | 84.99% |
| OATP1B3 inhibitior | + | 0.9355 | 93.55% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.8672 | 86.72% |
| P-glycoprotein inhibitior | - | 0.9682 | 96.82% |
| P-glycoprotein substrate | - | 0.8840 | 88.40% |
| CYP3A4 substrate | - | 0.6343 | 63.43% |
| CYP2C9 substrate | - | 0.8071 | 80.71% |
| CYP2D6 substrate | - | 0.7561 | 75.61% |
| CYP3A4 inhibition | - | 0.9799 | 97.99% |
| CYP2C9 inhibition | - | 0.9218 | 92.18% |
| CYP2C19 inhibition | - | 0.9377 | 93.77% |
| CYP2D6 inhibition | - | 0.9392 | 93.92% |
| CYP1A2 inhibition | - | 0.5383 | 53.83% |
| CYP2C8 inhibition | - | 0.9584 | 95.84% |
| CYP inhibitory promiscuity | - | 0.6649 | 66.49% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6000 | 60.00% |
| Carcinogenicity (trinary) | Non-required | 0.5587 | 55.87% |
| Eye corrosion | + | 0.9696 | 96.96% |
| Eye irritation | + | 0.9296 | 92.96% |
| Skin irritation | + | 0.8759 | 87.59% |
| Skin corrosion | - | 0.9675 | 96.75% |
| Ames mutagenesis | - | 0.8600 | 86.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3881 | 38.81% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | + | 0.5533 | 55.33% |
| skin sensitisation | + | 0.9539 | 95.39% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | - | 0.9889 | 98.89% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | - | 0.6701 | 67.01% |
| Acute Oral Toxicity (c) | III | 0.7717 | 77.17% |
| Estrogen receptor binding | - | 0.8368 | 83.68% |
| Androgen receptor binding | - | 0.8270 | 82.70% |
| Thyroid receptor binding | - | 0.6098 | 60.98% |
| Glucocorticoid receptor binding | - | 0.7232 | 72.32% |
| Aromatase binding | - | 0.8386 | 83.86% |
| PPAR gamma | - | 0.7675 | 76.75% |
| Honey bee toxicity | - | 0.9587 | 95.87% |
| Biodegradation | + | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | + | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9900 | 99.00% |
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 | 92.00% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.36% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.15% | 96.09% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 87.43% | 97.29% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 87.27% | 92.86% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 86.48% | 93.31% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 85.54% | 96.47% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.23% | 90.17% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 83.84% | 87.45% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.49% | 93.56% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 81.62% | 94.66% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 81.52% | 89.34% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.49% | 96.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 80.84% | 97.21% |
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