1-(E,Z,Z)-3,5,8-undecatetraene
| Internal ID | a4ded650-fc1e-4663-83cb-753ac003dd86 |
| Taxonomy | Hydrocarbons > Unsaturated hydrocarbons > Olefins > Acyclic olefins > Alkatetraenes |
| IUPAC Name | (3E,5Z,8Z)-undeca-1,3,5,8-tetraene |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C11H16/c1-3-5-7-9-11-10-8-6-4-2/h3,5-9,11H,1,4,10H2,2H3/b7-5+,8-6-,11-9- |
| InChI Key | JXRWPVZILDJGFO-PWYDJTSCSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C11H16 |
| Molecular Weight | 148.24 g/mol |
| Exact Mass | 148.125200510 g/mol |
| Topological Polar Surface Area (TPSA) | 0.00 Ų |
| XlogP | 4.10 |
| Atomic LogP (AlogP) | 3.64 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 5 |
| 29837-19-2 |
| Finavarrene |
| (3E,5Z,8Z)-1,3,5,8-undecatetraene |
| DTXSID501318304 |
| (e,z,z)-1,3,5,8-undecatetraene |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9890 | 98.90% |
| Caco-2 | + | 0.9496 | 94.96% |
| Blood Brain Barrier | + | 1.0000 | 100.00% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Lysosomes | 0.5129 | 51.29% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8164 | 81.64% |
| OATP1B3 inhibitior | + | 0.9404 | 94.04% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.7456 | 74.56% |
| P-glycoprotein inhibitior | - | 0.9784 | 97.84% |
| P-glycoprotein substrate | - | 0.9570 | 95.70% |
| CYP3A4 substrate | - | 0.6801 | 68.01% |
| CYP2C9 substrate | - | 0.8164 | 81.64% |
| CYP2D6 substrate | - | 0.7603 | 76.03% |
| CYP3A4 inhibition | - | 0.9595 | 95.95% |
| CYP2C9 inhibition | - | 0.8792 | 87.92% |
| CYP2C19 inhibition | - | 0.8970 | 89.70% |
| CYP2D6 inhibition | - | 0.9463 | 94.63% |
| CYP1A2 inhibition | - | 0.6459 | 64.59% |
| CYP2C8 inhibition | - | 0.9364 | 93.64% |
| CYP inhibitory promiscuity | - | 0.6494 | 64.94% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | + | 0.6900 | 69.00% |
| Carcinogenicity (trinary) | Warning | 0.4897 | 48.97% |
| Eye corrosion | + | 0.9796 | 97.96% |
| Eye irritation | + | 0.9902 | 99.02% |
| Skin irritation | + | 0.8554 | 85.54% |
| Skin corrosion | - | 0.8734 | 87.34% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5113 | 51.13% |
| Micronuclear | - | 0.9000 | 90.00% |
| Hepatotoxicity | + | 0.5625 | 56.25% |
| skin sensitisation | + | 0.9485 | 94.85% |
| Respiratory toxicity | - | 0.6667 | 66.67% |
| Reproductive toxicity | - | 0.9667 | 96.67% |
| Mitochondrial toxicity | - | 0.8000 | 80.00% |
| Nephrotoxicity | + | 0.5059 | 50.59% |
| Acute Oral Toxicity (c) | III | 0.5881 | 58.81% |
| Estrogen receptor binding | - | 0.7180 | 71.80% |
| Androgen receptor binding | - | 0.8367 | 83.67% |
| Thyroid receptor binding | - | 0.6978 | 69.78% |
| Glucocorticoid receptor binding | - | 0.6828 | 68.28% |
| Aromatase binding | - | 0.7300 | 73.00% |
| PPAR gamma | - | 0.6015 | 60.15% |
| Honey bee toxicity | - | 0.7363 | 73.63% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9617 | 96.17% |
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 |
|---|---|---|---|---|
| CHEMBL239 | Q07869 | Peroxisome proliferator-activated receptor alpha | 88.52% | 90.75% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.88% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.56% | 98.95% |
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 | 5352368 |
| LOTUS | LTS0220714 |
| wikiData | Q105136754 |