2,7-Dimethyl-2,6-octadiene
| Internal ID | 639e38e3-c8c0-4270-838f-3ba611005a2b |
| Taxonomy | Hydrocarbons > Unsaturated hydrocarbons > Branched unsaturated hydrocarbons |
| IUPAC Name | 2,7-dimethylocta-2,6-diene |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C10H18/c1-9(2)7-5-6-8-10(3)4/h7-8H,5-6H2,1-4H3 |
| InChI Key | PSOPUECGKNQIPH-UHFFFAOYSA-N |
| Popularity | 9 references in papers |
| Molecular Formula | C10H18 |
| Molecular Weight | 138.25 g/mol |
| Exact Mass | 138.140850574 g/mol |
| Topological Polar Surface Area (TPSA) | 0.00 Ų |
| XlogP | 4.10 |
| Atomic LogP (AlogP) | 3.70 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| 16736-42-8 |
| 2,6-Octadiene, 2,7-dimethyl- |
| 2,7-dimethylocta-2,6-diene |
| DTXSID40333960 |
| RefChem:83427 |
| DTXCID80285050 |
| PSOPUECGKNQIPH-UHFFFAOYSA-N |
| 2,6-Octadiene,2,7-dimethyl- |
| SCHEMBL868859 |
| SCHEMBL1276454 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9898 | 98.98% |
| Caco-2 | + | 0.9082 | 90.82% |
| Blood Brain Barrier | + | 1.0000 | 100.00% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Nucleus | 0.7563 | 75.63% |
| OATP2B1 inhibitior | - | 0.8613 | 86.13% |
| OATP1B1 inhibitior | + | 0.9501 | 95.01% |
| OATP1B3 inhibitior | + | 0.9295 | 92.95% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.7816 | 78.16% |
| P-glycoprotein inhibitior | - | 0.9875 | 98.75% |
| P-glycoprotein substrate | - | 0.9915 | 99.15% |
| CYP3A4 substrate | - | 0.7791 | 77.91% |
| CYP2C9 substrate | - | 0.8315 | 83.15% |
| CYP2D6 substrate | - | 0.7358 | 73.58% |
| CYP3A4 inhibition | - | 0.9777 | 97.77% |
| CYP2C9 inhibition | - | 0.9200 | 92.00% |
| CYP2C19 inhibition | - | 0.9088 | 90.88% |
| CYP2D6 inhibition | - | 0.9384 | 93.84% |
| CYP1A2 inhibition | - | 0.8107 | 81.07% |
| CYP2C8 inhibition | - | 0.9959 | 99.59% |
| CYP inhibitory promiscuity | - | 0.6566 | 65.66% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5200 | 52.00% |
| Carcinogenicity (trinary) | Warning | 0.4644 | 46.44% |
| Eye corrosion | + | 0.7549 | 75.49% |
| Eye irritation | + | 0.9959 | 99.59% |
| Skin irritation | + | 0.9203 | 92.03% |
| Skin corrosion | - | 0.8158 | 81.58% |
| Ames mutagenesis | - | 0.9600 | 96.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6305 | 63.05% |
| Micronuclear | - | 0.9800 | 98.00% |
| Hepatotoxicity | + | 0.5375 | 53.75% |
| skin sensitisation | + | 0.9291 | 92.91% |
| Respiratory toxicity | - | 0.9667 | 96.67% |
| Reproductive toxicity | - | 0.8778 | 87.78% |
| Mitochondrial toxicity | - | 0.5875 | 58.75% |
| Nephrotoxicity | + | 0.6877 | 68.77% |
| Acute Oral Toxicity (c) | III | 0.8745 | 87.45% |
| Estrogen receptor binding | - | 0.9532 | 95.32% |
| Androgen receptor binding | - | 0.9430 | 94.30% |
| Thyroid receptor binding | - | 0.8703 | 87.03% |
| Glucocorticoid receptor binding | - | 0.8955 | 89.55% |
| Aromatase binding | - | 0.8925 | 89.25% |
| PPAR gamma | - | 0.6681 | 66.81% |
| Honey bee toxicity | - | 0.8850 | 88.50% |
| Biodegradation | + | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | - | 0.7600 | 76.00% |
| Fish aquatic toxicity | + | 0.8838 | 88.38% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 81.19% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.28% | 98.95% |
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