(5Z)-1,5-Heptadiene
| Internal ID | 3c551bff-f109-4296-bbb8-0ad0b169e1bb |
| Taxonomy | Hydrocarbons > Unsaturated hydrocarbons > Olefins > Acyclic olefins > Alkadienes |
| IUPAC Name | (5Z)-hepta-1,5-diene |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C7H12/c1-3-5-7-6-4-2/h3-4,6H,1,5,7H2,2H3/b6-4- |
| InChI Key | ZGXMNEKDFYUNDQ-XQRVVYSFSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C7H12 |
| Molecular Weight | 96.17 g/mol |
| Exact Mass | 96.093900383 g/mol |
| Topological Polar Surface Area (TPSA) | 0.00 Ų |
| XlogP | 2.70 |
| Atomic LogP (AlogP) | 2.53 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| (5Z)-1,5-Heptadiene |
| 1,cis-5-Heptadiene |
| ZGXMNEKDFYUNDQ-XQRVVYSFSA-N |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9873 | 98.73% |
| Caco-2 | + | 0.8277 | 82.77% |
| Blood Brain Barrier | + | 1.0000 | 100.00% |
| Human oral bioavailability | + | 0.8286 | 82.86% |
| Subcellular localzation | Lysosomes | 0.5186 | 51.86% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8852 | 88.52% |
| OATP1B3 inhibitior | + | 0.9389 | 93.89% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.9197 | 91.97% |
| P-glycoprotein inhibitior | - | 0.9854 | 98.54% |
| P-glycoprotein substrate | - | 0.9783 | 97.83% |
| CYP3A4 substrate | - | 0.7190 | 71.90% |
| CYP2C9 substrate | - | 0.8202 | 82.02% |
| CYP2D6 substrate | - | 0.7454 | 74.54% |
| CYP3A4 inhibition | - | 0.9815 | 98.15% |
| CYP2C9 inhibition | - | 0.9426 | 94.26% |
| CYP2C19 inhibition | - | 0.9170 | 91.70% |
| CYP2D6 inhibition | - | 0.9570 | 95.70% |
| CYP1A2 inhibition | - | 0.7370 | 73.70% |
| CYP2C8 inhibition | - | 0.9807 | 98.07% |
| CYP inhibitory promiscuity | - | 0.7888 | 78.88% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5100 | 51.00% |
| Carcinogenicity (trinary) | Non-required | 0.4836 | 48.36% |
| Eye corrosion | + | 0.9878 | 98.78% |
| Eye irritation | + | 0.9663 | 96.63% |
| Skin irritation | + | 0.9003 | 90.03% |
| Skin corrosion | - | 0.8337 | 83.37% |
| Ames mutagenesis | - | 0.8200 | 82.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6583 | 65.83% |
| Micronuclear | - | 0.9900 | 99.00% |
| Hepatotoxicity | + | 0.6875 | 68.75% |
| skin sensitisation | + | 0.9076 | 90.76% |
| Respiratory toxicity | - | 0.7333 | 73.33% |
| Reproductive toxicity | - | 0.9556 | 95.56% |
| Mitochondrial toxicity | - | 0.7250 | 72.50% |
| Nephrotoxicity | + | 0.5995 | 59.95% |
| Acute Oral Toxicity (c) | III | 0.5700 | 57.00% |
| Estrogen receptor binding | - | 0.9258 | 92.58% |
| Androgen receptor binding | - | 0.9392 | 93.92% |
| Thyroid receptor binding | - | 0.8879 | 88.79% |
| Glucocorticoid receptor binding | - | 0.8252 | 82.52% |
| Aromatase binding | - | 0.9180 | 91.80% |
| PPAR gamma | - | 0.8747 | 87.47% |
| Honey bee toxicity | - | 0.8174 | 81.74% |
| Biodegradation | + | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.8825 | 88.25% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 5364704 |
| LOTUS | LTS0092991 |
| wikiData | Q105375487 |