2-Methyl-6-methyleneoct-7-en-4-ol
| Internal ID | e2105fb5-cc6c-49c8-8cf4-b3283316cda5 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Secondary alcohols |
| IUPAC Name | 2-methyl-6-methylideneoct-7-en-4-ol |
| SMILES (Canonical) | CC(C)CC(CC(=C)C=C)O |
| SMILES (Isomeric) | CC(C)CC(CC(=C)C=C)O |
| InChI | InChI=1S/C10H18O/c1-5-9(4)7-10(11)6-8(2)3/h5,8,10-11H,1,4,6-7H2,2-3H3 |
| InChI Key | RHAXCOKCIAVHPB-UHFFFAOYSA-N |
| Popularity | 94 references in papers |
| Molecular Formula | C10H18O |
| Molecular Weight | 154.25 g/mol |
| Exact Mass | 154.135765193 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 3.40 |
| Atomic LogP (AlogP) | 2.53 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| 14314-21-7 |
| 2-methyl-6-methylideneoct-7-en-4-ol |
| 2-Methyl-6-methylene-7-octen-4-ol |
| A529BY94X9 |
| EINECS 238-254-1 |
| DTXSID50865782 |
| 7-Octen-4-ol, 2-methyl-6-methylene- |
| RefChem:475806 |
| DTXCID00814149 |
| 238-254-1 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9874 | 98.74% |
| Caco-2 | + | 0.8485 | 84.85% |
| Blood Brain Barrier | + | 0.9250 | 92.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Lysosomes | 0.3731 | 37.31% |
| OATP2B1 inhibitior | - | 0.8593 | 85.93% |
| OATP1B1 inhibitior | + | 0.9281 | 92.81% |
| OATP1B3 inhibitior | + | 0.9531 | 95.31% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.9255 | 92.55% |
| P-glycoprotein inhibitior | - | 0.9768 | 97.68% |
| P-glycoprotein substrate | - | 0.8671 | 86.71% |
| CYP3A4 substrate | - | 0.6591 | 65.91% |
| CYP2C9 substrate | - | 0.8262 | 82.62% |
| CYP2D6 substrate | - | 0.7347 | 73.47% |
| CYP3A4 inhibition | - | 0.8550 | 85.50% |
| CYP2C9 inhibition | - | 0.9008 | 90.08% |
| CYP2C19 inhibition | - | 0.7346 | 73.46% |
| CYP2D6 inhibition | - | 0.9375 | 93.75% |
| CYP1A2 inhibition | - | 0.8025 | 80.25% |
| CYP2C8 inhibition | - | 0.9808 | 98.08% |
| CYP inhibitory promiscuity | - | 0.8341 | 83.41% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | + | 0.5983 | 59.83% |
| Carcinogenicity (trinary) | Non-required | 0.6410 | 64.10% |
| Eye corrosion | + | 0.5723 | 57.23% |
| Eye irritation | + | 0.9468 | 94.68% |
| Skin irritation | + | 0.6003 | 60.03% |
| Skin corrosion | - | 0.8867 | 88.67% |
| Ames mutagenesis | - | 0.8400 | 84.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7205 | 72.05% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | + | 0.7622 | 76.22% |
| skin sensitisation | + | 0.8812 | 88.12% |
| Respiratory toxicity | - | 0.8000 | 80.00% |
| Reproductive toxicity | - | 0.9778 | 97.78% |
| Mitochondrial toxicity | - | 0.9500 | 95.00% |
| Nephrotoxicity | + | 0.5924 | 59.24% |
| Acute Oral Toxicity (c) | III | 0.6303 | 63.03% |
| Estrogen receptor binding | - | 0.9050 | 90.50% |
| Androgen receptor binding | - | 0.7938 | 79.38% |
| Thyroid receptor binding | - | 0.8098 | 80.98% |
| Glucocorticoid receptor binding | - | 0.7300 | 73.00% |
| Aromatase binding | - | 0.7634 | 76.34% |
| PPAR gamma | - | 0.8402 | 84.02% |
| Honey bee toxicity | - | 0.8629 | 86.29% |
| Biodegradation | + | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | - | 0.8700 | 87.00% |
| Fish aquatic toxicity | + | 0.6398 | 63.98% |
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 | 92.29% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.60% | 96.09% |
| CHEMBL203 | P00533 | Epidermal growth factor receptor erbB1 | 87.60% | 97.34% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 87.20% | 87.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.22% | 97.25% |
| CHEMBL4246 | P42680 | Tyrosine-protein kinase TEC | 81.77% | 82.05% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 81.70% | 91.11% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.28% | 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 | 85712 |
| LOTUS | LTS0151201 |
| wikiData | Q105236229 |