Agrocybyne A
| Internal ID | e209338d-eecc-4502-a239-fb8ac8845548 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Primary carboxylic acid amides |
| IUPAC Name | octa-2,4-diynamide |
| SMILES (Canonical) | CCCC#CC#CC(=O)N |
| SMILES (Isomeric) | CCCC#CC#CC(=O)N |
| InChI | InChI=1S/C8H9NO/c1-2-3-4-5-6-7-8(9)10/h2-3H2,1H3,(H2,9,10) |
| InChI Key | NOLVHUDYFSBRFF-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C8H9NO |
| Molecular Weight | 135.16 g/mol |
| Exact Mass | 135.068413911 g/mol |
| Topological Polar Surface Area (TPSA) | 43.10 Ų |
| XlogP | 1.50 |
| Atomic LogP (AlogP) | 0.28 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9936 | 99.36% |
| Caco-2 | + | 0.7517 | 75.17% |
| Blood Brain Barrier | + | 1.0000 | 100.00% |
| Human oral bioavailability | + | 0.8571 | 85.71% |
| Subcellular localzation | Lysosomes | 0.4596 | 45.96% |
| OATP2B1 inhibitior | - | 0.8633 | 86.33% |
| OATP1B1 inhibitior | + | 0.9544 | 95.44% |
| OATP1B3 inhibitior | + | 0.9487 | 94.87% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.9406 | 94.06% |
| P-glycoprotein inhibitior | - | 0.9832 | 98.32% |
| P-glycoprotein substrate | - | 0.7628 | 76.28% |
| CYP3A4 substrate | - | 0.6576 | 65.76% |
| CYP2C9 substrate | + | 0.5894 | 58.94% |
| CYP2D6 substrate | - | 0.8581 | 85.81% |
| CYP3A4 inhibition | - | 0.9540 | 95.40% |
| CYP2C9 inhibition | - | 0.7326 | 73.26% |
| CYP2C19 inhibition | - | 0.9004 | 90.04% |
| CYP2D6 inhibition | - | 0.9683 | 96.83% |
| CYP1A2 inhibition | - | 0.6075 | 60.75% |
| CYP2C8 inhibition | - | 0.9703 | 97.03% |
| CYP inhibitory promiscuity | - | 0.8928 | 89.28% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5200 | 52.00% |
| Carcinogenicity (trinary) | Non-required | 0.4035 | 40.35% |
| Eye corrosion | + | 0.7376 | 73.76% |
| Eye irritation | + | 0.9681 | 96.81% |
| Skin irritation | - | 0.5778 | 57.78% |
| Skin corrosion | - | 0.9019 | 90.19% |
| Ames mutagenesis | - | 0.8778 | 87.78% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7893 | 78.93% |
| Micronuclear | - | 0.5500 | 55.00% |
| Hepatotoxicity | + | 0.5736 | 57.36% |
| skin sensitisation | - | 0.8881 | 88.81% |
| Respiratory toxicity | - | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.6556 | 65.56% |
| Mitochondrial toxicity | - | 0.7875 | 78.75% |
| Nephrotoxicity | + | 0.6115 | 61.15% |
| Acute Oral Toxicity (c) | III | 0.5993 | 59.93% |
| Estrogen receptor binding | - | 0.6396 | 63.96% |
| Androgen receptor binding | - | 0.7942 | 79.42% |
| Thyroid receptor binding | - | 0.7945 | 79.45% |
| Glucocorticoid receptor binding | - | 0.8300 | 83.00% |
| Aromatase binding | - | 0.8149 | 81.49% |
| PPAR gamma | - | 0.7805 | 78.05% |
| Honey bee toxicity | - | 0.9613 | 96.13% |
| Biodegradation | - | 0.5000 | 50.00% |
| Crustacea aquatic toxicity | - | 0.7500 | 75.00% |
| Fish aquatic toxicity | - | 0.8538 | 85.38% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.08% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.40% | 90.17% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.23% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.41% | 98.95% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 81.59% | 89.34% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 57328824 |
| LOTUS | LTS0079276 |
| wikiData | Q77425261 |