2-Bromo-7-methyl-3-methylideneocta-1,6-diene
| Internal ID | 538b2d70-fcd1-49fb-be1b-bd1b7cf9eef5 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Acyclic monoterpenoids |
| IUPAC Name | 2-bromo-7-methyl-3-methylideneocta-1,6-diene |
| SMILES (Canonical) | CC(=CCCC(=C)C(=C)Br)C |
| SMILES (Isomeric) | CC(=CCCC(=C)C(=C)Br)C |
| InChI | InChI=1S/C10H15Br/c1-8(2)6-5-7-9(3)10(4)11/h6H,3-5,7H2,1-2H3 |
| InChI Key | CIUZFTFTYDBZIT-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C10H15Br |
| Molecular Weight | 215.13 g/mol |
| Exact Mass | 214.03571 g/mol |
| Topological Polar Surface Area (TPSA) | 0.00 Ų |
| XlogP | 4.80 |
| Atomic LogP (AlogP) | 4.20 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9880 | 98.80% |
| Caco-2 | + | 0.8355 | 83.55% |
| Blood Brain Barrier | + | 0.9750 | 97.50% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Nucleus | 0.4512 | 45.12% |
| OATP2B1 inhibitior | - | 0.8600 | 86.00% |
| OATP1B1 inhibitior | + | 0.9356 | 93.56% |
| OATP1B3 inhibitior | + | 0.9360 | 93.60% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.8462 | 84.62% |
| P-glycoprotein inhibitior | - | 0.9774 | 97.74% |
| P-glycoprotein substrate | - | 0.9652 | 96.52% |
| CYP3A4 substrate | - | 0.6300 | 63.00% |
| CYP2C9 substrate | - | 0.8165 | 81.65% |
| CYP2D6 substrate | - | 0.7677 | 76.77% |
| CYP3A4 inhibition | - | 0.9482 | 94.82% |
| CYP2C9 inhibition | - | 0.8159 | 81.59% |
| CYP2C19 inhibition | - | 0.7635 | 76.35% |
| CYP2D6 inhibition | - | 0.9094 | 90.94% |
| CYP1A2 inhibition | - | 0.7192 | 71.92% |
| CYP2C8 inhibition | - | 0.9748 | 97.48% |
| CYP inhibitory promiscuity | - | 0.7330 | 73.30% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | + | 0.5053 | 50.53% |
| Carcinogenicity (trinary) | Non-required | 0.4870 | 48.70% |
| Eye corrosion | + | 0.6870 | 68.70% |
| Eye irritation | + | 0.9862 | 98.62% |
| Skin irritation | + | 0.7096 | 70.96% |
| Skin corrosion | - | 0.7882 | 78.82% |
| Ames mutagenesis | - | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6094 | 60.94% |
| Micronuclear | - | 0.9100 | 91.00% |
| Hepatotoxicity | + | 0.5875 | 58.75% |
| skin sensitisation | + | 0.8069 | 80.69% |
| Respiratory toxicity | - | 0.8889 | 88.89% |
| Reproductive toxicity | - | 0.8111 | 81.11% |
| Mitochondrial toxicity | - | 0.8625 | 86.25% |
| Nephrotoxicity | + | 0.6959 | 69.59% |
| Acute Oral Toxicity (c) | III | 0.7940 | 79.40% |
| Estrogen receptor binding | - | 0.9398 | 93.98% |
| Androgen receptor binding | - | 0.9064 | 90.64% |
| Thyroid receptor binding | - | 0.8749 | 87.49% |
| Glucocorticoid receptor binding | - | 0.8328 | 83.28% |
| Aromatase binding | - | 0.7907 | 79.07% |
| PPAR gamma | - | 0.5460 | 54.60% |
| Honey bee toxicity | - | 0.8064 | 80.64% |
| Biodegradation | + | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.9799 | 97.99% |
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 |
|---|---|---|---|---|
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.06% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.70% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.64% | 96.09% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 81.28% | 92.08% |
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 | 23247411 |
| LOTUS | LTS0173533 |
| wikiData | Q104960442 |