trans-1-Phenyl-1-pentene
| Internal ID | 7e4e6fe5-3899-4438-ab8b-60ad1ec03de8 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Styrenes |
| IUPAC Name | [(E)-pent-1-enyl]benzene |
| SMILES (Canonical) | CCCC=CC1=CC=CC=C1 |
| SMILES (Isomeric) | CCC/C=C/C1=CC=CC=C1 |
| InChI | InChI=1S/C11H14/c1-2-3-5-8-11-9-6-4-7-10-11/h4-10H,2-3H2,1H3/b8-5+ |
| InChI Key | KHMYONNPZWOTKW-VMPITWQZSA-N |
| Popularity | 24 references in papers |
| Molecular Formula | C11H14 |
| Molecular Weight | 146.23 g/mol |
| Exact Mass | 146.109550447 g/mol |
| Topological Polar Surface Area (TPSA) | 0.00 Ų |
| XlogP | 3.90 |
| Atomic LogP (AlogP) | 3.50 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| 52181-77-8 |
| Penten-1-ylbenzene |
| RefChem:1094538 |
| DTXSID101058209 |
| 257-711-6 |
| trans-1-Phenyl-1-pentene |
| 16002-93-0 |
| 1-Pentenylbenzene |
| [(E)-pent-1-enyl]benzene |
| Benzene, (1E)-1-penten-1-yl- |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9946 | 99.46% |
| Caco-2 | + | 0.9818 | 98.18% |
| Blood Brain Barrier | + | 1.0000 | 100.00% |
| Human oral bioavailability | + | 0.6571 | 65.71% |
| Subcellular localzation | Plasma membrane | 0.5692 | 56.92% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8429 | 84.29% |
| OATP1B3 inhibitior | + | 0.9489 | 94.89% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.8462 | 84.62% |
| P-glycoprotein inhibitior | - | 0.9886 | 98.86% |
| P-glycoprotein substrate | - | 0.9624 | 96.24% |
| CYP3A4 substrate | - | 0.7695 | 76.95% |
| CYP2C9 substrate | - | 0.8197 | 81.97% |
| CYP2D6 substrate | - | 0.7042 | 70.42% |
| CYP3A4 inhibition | - | 0.9432 | 94.32% |
| CYP2C9 inhibition | - | 0.8974 | 89.74% |
| CYP2C19 inhibition | - | 0.8222 | 82.22% |
| CYP2D6 inhibition | - | 0.9076 | 90.76% |
| CYP1A2 inhibition | + | 0.5154 | 51.54% |
| CYP2C8 inhibition | - | 0.8538 | 85.38% |
| CYP inhibitory promiscuity | + | 0.5650 | 56.50% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6100 | 61.00% |
| Carcinogenicity (trinary) | Warning | 0.5083 | 50.83% |
| Eye corrosion | + | 0.9627 | 96.27% |
| Eye irritation | + | 0.9897 | 98.97% |
| Skin irritation | + | 0.8422 | 84.22% |
| Skin corrosion | - | 0.9613 | 96.13% |
| Ames mutagenesis | - | 0.8600 | 86.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5564 | 55.64% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | - | 0.5750 | 57.50% |
| skin sensitisation | + | 0.9776 | 97.76% |
| Respiratory toxicity | - | 0.5778 | 57.78% |
| Reproductive toxicity | - | 0.7257 | 72.57% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.6269 | 62.69% |
| Acute Oral Toxicity (c) | III | 0.6619 | 66.19% |
| Estrogen receptor binding | - | 0.8106 | 81.06% |
| Androgen receptor binding | - | 0.7037 | 70.37% |
| Thyroid receptor binding | - | 0.8112 | 81.12% |
| Glucocorticoid receptor binding | - | 0.8636 | 86.36% |
| Aromatase binding | - | 0.8158 | 81.58% |
| PPAR gamma | - | 0.8394 | 83.94% |
| Honey bee toxicity | - | 0.9746 | 97.46% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.7400 | 74.00% |
| Fish aquatic toxicity | + | 0.9739 | 97.39% |
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 |
|---|---|---|---|---|
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.96% | 86.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 90.58% | 96.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.06% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.97% | 95.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.58% | 90.17% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 85.88% | 91.71% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 83.71% | 94.62% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 83.32% | 94.08% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 82.84% | 93.99% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.70% | 94.73% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 81.41% | 92.08% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 81.38% | 93.31% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 81.20% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 80.40% | 91.11% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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