3,5,7-Trimethyl-2E,4E,6E,8E-decatetraene
| Internal ID | 1362d420-e25a-41fb-9ccf-57f6c19551fb |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Acyclic monoterpenoids |
| IUPAC Name | (2E,4E,6E,8E)-3,5,7-trimethyldeca-2,4,6,8-tetraene |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C13H20/c1-6-8-12(4)10-13(5)9-11(3)7-2/h6-10H,1-5H3/b8-6+,11-7+,12-10+,13-9+ |
| InChI Key | RRPFGKUHEMWGSW-RYNMLCPOSA-N |
| Popularity | 11 references in papers |
| Molecular Formula | C13H20 |
| Molecular Weight | 176.30 g/mol |
| Exact Mass | 176.156500638 g/mol |
| Topological Polar Surface Area (TPSA) | 0.00 Ų |
| XlogP | 5.50 |
| Atomic LogP (AlogP) | 4.42 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| CHEBI:187711 |
| RRPFGKUHEMWGSW-RYNMLCPOSA-N |
| LMFA11000054 |
| 3,5,7-Trimethyl-(E,E,E,E)-2,4,6,8-decatetraene |
| (2e,4e,6e,8e)-3,5,7-trimethyl-2,4,6,8-decatetraene |
| (2E,4E,6E,8E)-3,5,7-trimethyldeca-2,4,6,8-tetraene |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9907 | 99.07% |
| Caco-2 | + | 0.9181 | 91.81% |
| Blood Brain Barrier | + | 0.9750 | 97.50% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Lysosomes | 0.5360 | 53.60% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9271 | 92.71% |
| OATP1B3 inhibitior | + | 0.9600 | 96.00% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.6482 | 64.82% |
| P-glycoprotein inhibitior | - | 0.9742 | 97.42% |
| P-glycoprotein substrate | - | 0.9603 | 96.03% |
| CYP3A4 substrate | - | 0.6830 | 68.30% |
| CYP2C9 substrate | - | 0.8058 | 80.58% |
| CYP2D6 substrate | - | 0.7944 | 79.44% |
| CYP3A4 inhibition | - | 0.9225 | 92.25% |
| CYP2C9 inhibition | - | 0.9197 | 91.97% |
| CYP2C19 inhibition | - | 0.9040 | 90.40% |
| CYP2D6 inhibition | - | 0.9227 | 92.27% |
| CYP1A2 inhibition | - | 0.8777 | 87.77% |
| CYP2C8 inhibition | - | 0.9797 | 97.97% |
| CYP inhibitory promiscuity | - | 0.6776 | 67.76% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | + | 0.6983 | 69.83% |
| Carcinogenicity (trinary) | Warning | 0.5815 | 58.15% |
| Eye corrosion | + | 0.9310 | 93.10% |
| Eye irritation | + | 0.9198 | 91.98% |
| Skin irritation | + | 0.8578 | 85.78% |
| Skin corrosion | - | 0.6632 | 66.32% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7325 | 73.25% |
| Micronuclear | - | 0.9300 | 93.00% |
| Hepatotoxicity | + | 0.6323 | 63.23% |
| skin sensitisation | + | 0.8962 | 89.62% |
| Respiratory toxicity | - | 0.7556 | 75.56% |
| Reproductive toxicity | - | 0.9333 | 93.33% |
| Mitochondrial toxicity | - | 0.6539 | 65.39% |
| Nephrotoxicity | + | 0.6154 | 61.54% |
| Acute Oral Toxicity (c) | III | 0.7827 | 78.27% |
| Estrogen receptor binding | - | 0.7493 | 74.93% |
| Androgen receptor binding | - | 0.8350 | 83.50% |
| Thyroid receptor binding | - | 0.6509 | 65.09% |
| Glucocorticoid receptor binding | - | 0.6841 | 68.41% |
| Aromatase binding | - | 0.6387 | 63.87% |
| PPAR gamma | - | 0.8726 | 87.26% |
| Honey bee toxicity | - | 0.8766 | 87.66% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.6900 | 69.00% |
| Fish aquatic toxicity | + | 0.8097 | 80.97% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 88.09% | 83.82% |
| CHEMBL2061 | P19793 | Retinoid X receptor alpha | 82.88% | 91.67% |
| CHEMBL2004 | P48443 | Retinoid X receptor gamma | 80.91% | 100.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 80.83% | 96.09% |
| CHEMBL1870 | P28702 | Retinoid X receptor beta | 80.51% | 95.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 14656044 |
| LOTUS | LTS0078223 |
| wikiData | Q76423930 |