(3E,5Z)-1,3,5-Tridecatriene-7,9,11-triyne
| Internal ID | 5328d3fb-252a-4cb3-a6d1-6c6db1a90cd6 |
| Taxonomy | Hydrocarbons > Unsaturated hydrocarbons > Enynes |
| IUPAC Name | (3E,5E)-trideca-1,3,5-trien-7,9,11-triyne |
| SMILES (Canonical) | CC#CC#CC#CC=CC=CC=C |
| SMILES (Isomeric) | CC#CC#CC#C/C=C/C=C/C=C |
| InChI | InChI=1S/C13H10/c1-3-5-7-9-11-13-12-10-8-6-4-2/h3,5,7,9,11H,1H2,2H3/b7-5+,11-9+ |
| InChI Key | AJWRNFIZKHPOHC-JEGFTUTRSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C13H10 |
| Molecular Weight | 166.22 g/mol |
| Exact Mass | 166.078250319 g/mol |
| Topological Polar Surface Area (TPSA) | 0.00 Ų |
| XlogP | 3.90 |
| Atomic LogP (AlogP) | 2.31 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| (3E,5E)-trideca-1,3,5-trien-7,9,11-triyne |
| AJWRNFIZKHPOHC-JEGFTUTRSA-N |
| 1,3,5-Tridecatriene-7,9,11-triyne |
| (E,E)-1,3,5-Tridecatriene-7,9,11-triyne |
| (3E,5E)-1,3,5-Tridecatriene-7,9,11-triyne |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9872 | 98.72% |
| Caco-2 | + | 0.8276 | 82.76% |
| Blood Brain Barrier | + | 1.0000 | 100.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Lysosomes | 0.5631 | 56.31% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9100 | 91.00% |
| OATP1B3 inhibitior | + | 0.9599 | 95.99% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.9183 | 91.83% |
| P-glycoprotein inhibitior | - | 0.9637 | 96.37% |
| P-glycoprotein substrate | - | 0.9582 | 95.82% |
| CYP3A4 substrate | - | 0.5728 | 57.28% |
| CYP2C9 substrate | - | 0.5942 | 59.42% |
| CYP2D6 substrate | - | 0.8080 | 80.80% |
| CYP3A4 inhibition | - | 0.9539 | 95.39% |
| CYP2C9 inhibition | - | 0.8695 | 86.95% |
| CYP2C19 inhibition | - | 0.9067 | 90.67% |
| CYP2D6 inhibition | - | 0.9671 | 96.71% |
| CYP1A2 inhibition | - | 0.7708 | 77.08% |
| CYP2C8 inhibition | - | 0.9470 | 94.70% |
| CYP inhibitory promiscuity | - | 0.7939 | 79.39% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | + | 0.7483 | 74.83% |
| Carcinogenicity (trinary) | Non-required | 0.4259 | 42.59% |
| Eye corrosion | + | 0.9806 | 98.06% |
| Eye irritation | + | 0.9148 | 91.48% |
| Skin irritation | + | 0.8712 | 87.12% |
| Skin corrosion | + | 0.7907 | 79.07% |
| Ames mutagenesis | - | 0.5000 | 50.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7782 | 77.82% |
| Micronuclear | - | 0.7900 | 79.00% |
| Hepatotoxicity | + | 0.7625 | 76.25% |
| skin sensitisation | + | 0.8377 | 83.77% |
| Respiratory toxicity | - | 0.7333 | 73.33% |
| Reproductive toxicity | - | 1.0000 | 100.00% |
| Mitochondrial toxicity | - | 0.6625 | 66.25% |
| Nephrotoxicity | + | 0.8494 | 84.94% |
| Acute Oral Toxicity (c) | III | 0.4906 | 49.06% |
| Estrogen receptor binding | - | 0.8261 | 82.61% |
| Androgen receptor binding | - | 0.6484 | 64.84% |
| Thyroid receptor binding | - | 0.5834 | 58.34% |
| Glucocorticoid receptor binding | - | 0.7354 | 73.54% |
| Aromatase binding | - | 0.5732 | 57.32% |
| PPAR gamma | - | 0.5386 | 53.86% |
| Honey bee toxicity | + | 0.6294 | 62.94% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | + | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.8820 | 88.20% |
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 |
|---|---|---|---|---|
| CHEMBL3227 | P41594 | Metabotropic glutamate receptor 5 | 88.13% | 96.42% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 5322029 |
| NPASS | NPC201969 |
| LOTUS | LTS0189296 |
| wikiData | Q76303610 |