3-Octen-1-yne, (E)-
| Internal ID | bd341458-a0cf-4a65-bc50-0062668720de |
| Taxonomy | Hydrocarbons > Unsaturated hydrocarbons > Enynes |
| IUPAC Name | (E)-oct-3-en-1-yne |
| SMILES (Canonical) | CCCCC=CC#C |
| SMILES (Isomeric) | CCCC/C=C/C#C |
| InChI | InChI=1S/C8H12/c1-3-5-7-8-6-4-2/h1,5,7H,4,6,8H2,2H3/b7-5+ |
| InChI Key | FCNAWUZWKZOHKE-FNORWQNLSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C8H12 |
| Molecular Weight | 108.18 g/mol |
| Exact Mass | 108.093900383 g/mol |
| Topological Polar Surface Area (TPSA) | 0.00 Ų |
| XlogP | 3.10 |
| Atomic LogP (AlogP) | 2.37 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| 42104-42-7 |
| (3E)-3-Octen-1-yne # |
| SCHEMBL11422136 |
| SCHEMBL16287997 |
| (E)-n-C4H9CH=CHC.equiv.CH |
| FCNAWUZWKZOHKE-FNORWQNLSA-N |
| (E)-n-C4H9CH=CHC.$.CH |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9909 | 99.09% |
| Caco-2 | + | 0.9457 | 94.57% |
| Blood Brain Barrier | + | 0.9750 | 97.50% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Lysosomes | 0.4036 | 40.36% |
| OATP2B1 inhibitior | - | 0.8575 | 85.75% |
| OATP1B1 inhibitior | + | 0.8413 | 84.13% |
| OATP1B3 inhibitior | + | 0.9354 | 93.54% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.9340 | 93.40% |
| P-glycoprotein inhibitior | - | 0.9833 | 98.33% |
| P-glycoprotein substrate | - | 0.9415 | 94.15% |
| CYP3A4 substrate | - | 0.6989 | 69.89% |
| CYP2C9 substrate | - | 0.6093 | 60.93% |
| CYP2D6 substrate | - | 0.7826 | 78.26% |
| CYP3A4 inhibition | - | 0.9731 | 97.31% |
| CYP2C9 inhibition | - | 0.8839 | 88.39% |
| CYP2C19 inhibition | - | 0.8925 | 89.25% |
| CYP2D6 inhibition | - | 0.9475 | 94.75% |
| CYP1A2 inhibition | + | 0.5095 | 50.95% |
| CYP2C8 inhibition | - | 0.9100 | 91.00% |
| CYP inhibitory promiscuity | - | 0.5739 | 57.39% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5000 | 50.00% |
| Carcinogenicity (trinary) | Non-required | 0.4960 | 49.60% |
| Eye corrosion | + | 0.9576 | 95.76% |
| Eye irritation | + | 0.7424 | 74.24% |
| Skin irritation | + | 0.8855 | 88.55% |
| Skin corrosion | - | 0.8449 | 84.49% |
| Ames mutagenesis | - | 0.7900 | 79.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6707 | 67.07% |
| Micronuclear | - | 0.9500 | 95.00% |
| Hepatotoxicity | + | 0.5054 | 50.54% |
| skin sensitisation | + | 0.9270 | 92.70% |
| Respiratory toxicity | - | 0.8556 | 85.56% |
| Reproductive toxicity | - | 0.8111 | 81.11% |
| Mitochondrial toxicity | - | 0.7500 | 75.00% |
| Nephrotoxicity | + | 0.6173 | 61.73% |
| Acute Oral Toxicity (c) | III | 0.6391 | 63.91% |
| Estrogen receptor binding | - | 0.8884 | 88.84% |
| Androgen receptor binding | - | 0.8264 | 82.64% |
| Thyroid receptor binding | - | 0.7806 | 78.06% |
| Glucocorticoid receptor binding | - | 0.7885 | 78.85% |
| Aromatase binding | - | 0.8685 | 86.85% |
| PPAR gamma | - | 0.7780 | 77.80% |
| Honey bee toxicity | - | 0.9893 | 98.93% |
| Biodegradation | - | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | + | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9394 | 93.94% |
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 |
|---|---|---|---|---|
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 90.90% | 89.63% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 90.54% | 92.08% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.39% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.16% | 99.17% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.86% | 90.17% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 83.84% | 92.51% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 83.76% | 97.79% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 82.33% | 93.31% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 81.57% | 91.81% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.81% | 96.00% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 80.64% | 92.86% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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