1,3,5,7-Undecatetraene
| Internal ID | 92b02d92-f32a-4153-b971-bd6213cb20cb |
| Taxonomy | Hydrocarbons > Unsaturated hydrocarbons > Olefins > Acyclic olefins > Alkatetraenes |
| IUPAC Name | undeca-1,3,5,7-tetraene |
| SMILES (Canonical) | CCCC=CC=CC=CC=C |
| SMILES (Isomeric) | CCCC=CC=CC=CC=C |
| InChI | InChI=1S/C11H16/c1-3-5-7-9-11-10-8-6-4-2/h3,5,7-11H,1,4,6H2,2H3 |
| InChI Key | IQQBFWHNQBNSSQ-UHFFFAOYSA-N |
| Popularity | 0 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 | 4.30 |
| Atomic LogP (AlogP) | 3.64 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 5 |
| 116963-97-4 |
| 8Y28G89VJR |
| FEMA No. 4652 |
| REAXYS/BRN 37847712 |
| UNII-8Y28G89VJR |
| 1,3,5,7-UNDECATRIENE |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9876 | 98.76% |
| Caco-2 | + | 0.9659 | 96.59% |
| Blood Brain Barrier | + | 1.0000 | 100.00% |
| Human oral bioavailability | + | 0.6714 | 67.14% |
| Subcellular localzation | Plasma membrane | 0.3800 | 38.00% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9029 | 90.29% |
| OATP1B3 inhibitior | + | 0.9417 | 94.17% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.8255 | 82.55% |
| P-glycoprotein inhibitior | - | 0.9836 | 98.36% |
| P-glycoprotein substrate | - | 0.9654 | 96.54% |
| CYP3A4 substrate | - | 0.6879 | 68.79% |
| CYP2C9 substrate | - | 0.8164 | 81.64% |
| CYP2D6 substrate | - | 0.7603 | 76.03% |
| CYP3A4 inhibition | - | 0.9748 | 97.48% |
| CYP2C9 inhibition | - | 0.9234 | 92.34% |
| CYP2C19 inhibition | - | 0.9030 | 90.30% |
| CYP2D6 inhibition | - | 0.9462 | 94.62% |
| CYP1A2 inhibition | - | 0.6626 | 66.26% |
| CYP2C8 inhibition | - | 0.9566 | 95.66% |
| CYP inhibitory promiscuity | - | 0.7065 | 70.65% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | + | 0.5400 | 54.00% |
| Carcinogenicity (trinary) | Warning | 0.5037 | 50.37% |
| Eye corrosion | + | 0.9884 | 98.84% |
| Eye irritation | + | 0.9787 | 97.87% |
| Skin irritation | + | 0.8082 | 80.82% |
| Skin corrosion | - | 0.9787 | 97.87% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4339 | 43.39% |
| Micronuclear | - | 0.9800 | 98.00% |
| Hepatotoxicity | + | 0.5875 | 58.75% |
| skin sensitisation | + | 0.9340 | 93.40% |
| Respiratory toxicity | - | 0.8111 | 81.11% |
| Reproductive toxicity | - | 0.8889 | 88.89% |
| Mitochondrial toxicity | - | 0.7625 | 76.25% |
| Nephrotoxicity | + | 0.7222 | 72.22% |
| Acute Oral Toxicity (c) | IV | 0.5862 | 58.62% |
| Estrogen receptor binding | - | 0.7075 | 70.75% |
| Androgen receptor binding | - | 0.7800 | 78.00% |
| Thyroid receptor binding | - | 0.5597 | 55.97% |
| Glucocorticoid receptor binding | - | 0.7014 | 70.14% |
| Aromatase binding | - | 0.7525 | 75.25% |
| PPAR gamma | - | 0.5312 | 53.12% |
| Honey bee toxicity | - | 0.7020 | 70.20% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9131 | 91.31% |
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 |
|---|---|---|---|---|
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 80.43% | 89.34% |
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| PubChem | 53930276 |
| LOTUS | LTS0157000 |
| wikiData | Q105118522 |