3-Methylheptadiene
| Internal ID | 33554716-cbf3-4f1c-9738-36d80b92b131 |
| Taxonomy | Hydrocarbons > Unsaturated hydrocarbons > Branched unsaturated hydrocarbons |
| IUPAC Name | 3-methylhepta-1,3-diene |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C8H14/c1-4-6-7-8(3)5-2/h5,7H,2,4,6H2,1,3H3 |
| InChI Key | GITIYCQMJWQMKC-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C8H14 |
| Molecular Weight | 110.20 g/mol |
| Exact Mass | 110.109550447 g/mol |
| Topological Polar Surface Area (TPSA) | 0.00 Ų |
| XlogP | 3.70 |
| Atomic LogP (AlogP) | 2.92 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| SCHEMBL1555108 |
| SCHEMBL5894832 |
| SCHEMBL8126261 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9894 | 98.94% |
| Caco-2 | + | 0.9476 | 94.76% |
| Blood Brain Barrier | + | 0.9750 | 97.50% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Nucleus | 0.4684 | 46.84% |
| OATP2B1 inhibitior | - | 0.8605 | 86.05% |
| OATP1B1 inhibitior | + | 0.9312 | 93.12% |
| OATP1B3 inhibitior | + | 0.9299 | 92.99% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.9019 | 90.19% |
| P-glycoprotein inhibitior | - | 0.9848 | 98.48% |
| P-glycoprotein substrate | - | 0.9540 | 95.40% |
| CYP3A4 substrate | - | 0.6897 | 68.97% |
| CYP2C9 substrate | - | 0.8209 | 82.09% |
| CYP2D6 substrate | - | 0.7550 | 75.50% |
| CYP3A4 inhibition | - | 0.9695 | 96.95% |
| CYP2C9 inhibition | - | 0.9267 | 92.67% |
| CYP2C19 inhibition | - | 0.8939 | 89.39% |
| CYP2D6 inhibition | - | 0.9177 | 91.77% |
| CYP1A2 inhibition | - | 0.6461 | 64.61% |
| CYP2C8 inhibition | - | 0.9645 | 96.45% |
| CYP inhibitory promiscuity | - | 0.6224 | 62.24% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5300 | 53.00% |
| Carcinogenicity (trinary) | Non-required | 0.4558 | 45.58% |
| Eye corrosion | + | 0.8209 | 82.09% |
| Eye irritation | + | 0.9889 | 98.89% |
| Skin irritation | + | 0.7988 | 79.88% |
| Skin corrosion | - | 0.9574 | 95.74% |
| Ames mutagenesis | - | 0.8677 | 86.77% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6994 | 69.94% |
| Micronuclear | - | 0.9900 | 99.00% |
| Hepatotoxicity | + | 0.5500 | 55.00% |
| skin sensitisation | + | 0.9500 | 95.00% |
| Respiratory toxicity | - | 0.8889 | 88.89% |
| Reproductive toxicity | - | 0.9222 | 92.22% |
| Mitochondrial toxicity | - | 0.8750 | 87.50% |
| Nephrotoxicity | + | 0.5987 | 59.87% |
| Acute Oral Toxicity (c) | III | 0.6574 | 65.74% |
| Estrogen receptor binding | - | 0.9415 | 94.15% |
| Androgen receptor binding | - | 0.9343 | 93.43% |
| Thyroid receptor binding | - | 0.9002 | 90.02% |
| Glucocorticoid receptor binding | - | 0.8781 | 87.81% |
| Aromatase binding | - | 0.9283 | 92.83% |
| PPAR gamma | - | 0.8343 | 83.43% |
| Honey bee toxicity | - | 0.9313 | 93.13% |
| Biodegradation | + | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.7200 | 72.00% |
| Fish aquatic toxicity | + | 0.9795 | 97.95% |
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 | 85.48% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.44% | 96.09% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 81.37% | 87.45% |
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 | 53840534 |
| LOTUS | LTS0261354 |
| wikiData | Q104375753 |