3-Methyl-1-heptene
| Internal ID | 7724d234-e77e-4be9-afbe-c386aeeb70b4 |
| Taxonomy | Hydrocarbons > Unsaturated hydrocarbons > Unsaturated aliphatic hydrocarbons |
| IUPAC Name | 3-methylhept-1-ene |
| SMILES (Canonical) | CCCCC(C)C=C |
| SMILES (Isomeric) | CCCCC(C)C=C |
| InChI | InChI=1S/C8H16/c1-4-6-7-8(3)5-2/h5,8H,2,4,6-7H2,1,3H3 |
| InChI Key | QDMFTFWKTYXBIW-UHFFFAOYSA-N |
| Popularity | 25 references in papers |
| Molecular Formula | C8H16 |
| Molecular Weight | 112.21 g/mol |
| Exact Mass | 112.125200510 g/mol |
| Topological Polar Surface Area (TPSA) | 0.00 Ų |
| XlogP | 3.80 |
| Atomic LogP (AlogP) | 3.00 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 4 |
| 3-Methylhept-1-ene |
| 4810-09-7 |
| 1-Heptene, 3-methyl- |
| EINECS 225-372-3 |
| 3-methyl-hept-1-ene |
| CHEBI:88860 |
| DTXSID50871101 |
| QDMFTFWKTYXBIW-UHFFFAOYSA-N |
| LMFA11000592 |
| AKOS006271536 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9907 | 99.07% |
| Caco-2 | + | 0.8403 | 84.03% |
| Blood Brain Barrier | + | 0.9750 | 97.50% |
| Human oral bioavailability | + | 0.7000 | 70.00% |
| Subcellular localzation | Lysosomes | 0.4740 | 47.40% |
| OATP2B1 inhibitior | - | 0.8547 | 85.47% |
| OATP1B1 inhibitior | + | 0.9369 | 93.69% |
| OATP1B3 inhibitior | + | 0.9271 | 92.71% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.9586 | 95.86% |
| P-glycoprotein inhibitior | - | 0.9841 | 98.41% |
| P-glycoprotein substrate | - | 0.9273 | 92.73% |
| CYP3A4 substrate | - | 0.6992 | 69.92% |
| CYP2C9 substrate | - | 0.8110 | 81.10% |
| CYP2D6 substrate | - | 0.7415 | 74.15% |
| CYP3A4 inhibition | - | 0.9827 | 98.27% |
| CYP2C9 inhibition | - | 0.9318 | 93.18% |
| CYP2C19 inhibition | - | 0.9137 | 91.37% |
| CYP2D6 inhibition | - | 0.9354 | 93.54% |
| CYP1A2 inhibition | - | 0.6274 | 62.74% |
| CYP2C8 inhibition | - | 0.9827 | 98.27% |
| CYP inhibitory promiscuity | - | 0.7594 | 75.94% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5400 | 54.00% |
| Carcinogenicity (trinary) | Non-required | 0.5395 | 53.95% |
| Eye corrosion | + | 0.9685 | 96.85% |
| Eye irritation | + | 0.9901 | 99.01% |
| Skin irritation | + | 0.8492 | 84.92% |
| Skin corrosion | - | 0.9635 | 96.35% |
| Ames mutagenesis | - | 0.9200 | 92.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6007 | 60.07% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | + | 0.7000 | 70.00% |
| skin sensitisation | + | 0.9658 | 96.58% |
| Respiratory toxicity | - | 0.5889 | 58.89% |
| Reproductive toxicity | - | 0.9444 | 94.44% |
| Mitochondrial toxicity | - | 0.7875 | 78.75% |
| Nephrotoxicity | + | 0.6268 | 62.68% |
| Acute Oral Toxicity (c) | III | 0.5265 | 52.65% |
| Estrogen receptor binding | - | 0.9310 | 93.10% |
| Androgen receptor binding | - | 0.8960 | 89.60% |
| Thyroid receptor binding | - | 0.8344 | 83.44% |
| Glucocorticoid receptor binding | - | 0.8521 | 85.21% |
| Aromatase binding | - | 0.8994 | 89.94% |
| PPAR gamma | - | 0.8981 | 89.81% |
| Honey bee toxicity | - | 0.9631 | 96.31% |
| Biodegradation | + | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.9703 | 97.03% |
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 | 94.25% | 98.95% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 93.35% | 93.31% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 91.74% | 85.94% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 90.67% | 87.45% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 89.09% | 97.29% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.58% | 97.25% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 87.02% | 91.81% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 86.75% | 92.86% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.38% | 93.56% |
| CHEMBL203 | P00533 | Epidermal growth factor receptor erbB1 | 85.95% | 97.34% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.24% | 96.09% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 83.24% | 97.79% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.45% | 99.17% |
| CHEMBL4105838 | Q96GG9 | DCN1-like protein 1 | 81.77% | 95.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.15% | 96.47% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 20946 |
| LOTUS | LTS0196146 |
| wikiData | Q27160866 |