Agrocybyne B
| Internal ID | df16257a-daa0-4e82-94ee-0078ee298670 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Primary carboxylic acid amides |
| IUPAC Name | (E)-oct-4-en-2-ynamide |
| SMILES (Canonical) | CCCC=CC#CC(=O)N |
| SMILES (Isomeric) | CCC/C=C/C#CC(=O)N |
| InChI | InChI=1S/C8H11NO/c1-2-3-4-5-6-7-8(9)10/h4-5H,2-3H2,1H3,(H2,9,10)/b5-4+ |
| InChI Key | BSFALDPDRQICTI-SNAWJCMRSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C8H11NO |
| Molecular Weight | 137.18 g/mol |
| Exact Mass | 137.084063974 g/mol |
| Topological Polar Surface Area (TPSA) | 43.10 Ų |
| XlogP | 1.70 |
| Atomic LogP (AlogP) | 0.83 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9949 | 99.49% |
| Caco-2 | + | 0.8963 | 89.63% |
| Blood Brain Barrier | + | 1.0000 | 100.00% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Plasma membrane | 0.3647 | 36.47% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9038 | 90.38% |
| OATP1B3 inhibitior | + | 0.9443 | 94.43% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.9385 | 93.85% |
| P-glycoprotein inhibitior | - | 0.9858 | 98.58% |
| P-glycoprotein substrate | - | 0.9236 | 92.36% |
| CYP3A4 substrate | - | 0.6443 | 64.43% |
| CYP2C9 substrate | + | 0.5962 | 59.62% |
| CYP2D6 substrate | - | 0.8580 | 85.80% |
| CYP3A4 inhibition | - | 0.9060 | 90.60% |
| CYP2C9 inhibition | - | 0.6918 | 69.18% |
| CYP2C19 inhibition | - | 0.8688 | 86.88% |
| CYP2D6 inhibition | - | 0.9671 | 96.71% |
| CYP1A2 inhibition | + | 0.5428 | 54.28% |
| CYP2C8 inhibition | - | 0.9565 | 95.65% |
| CYP inhibitory promiscuity | - | 0.8100 | 81.00% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5200 | 52.00% |
| Carcinogenicity (trinary) | Danger | 0.4096 | 40.96% |
| Eye corrosion | + | 0.6164 | 61.64% |
| Eye irritation | + | 0.6959 | 69.59% |
| Skin irritation | - | 0.5996 | 59.96% |
| Skin corrosion | - | 0.9145 | 91.45% |
| Ames mutagenesis | - | 0.7900 | 79.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6941 | 69.41% |
| Micronuclear | - | 0.5000 | 50.00% |
| Hepatotoxicity | + | 0.5149 | 51.49% |
| skin sensitisation | - | 0.8493 | 84.93% |
| Respiratory toxicity | - | 0.7778 | 77.78% |
| Reproductive toxicity | - | 0.5556 | 55.56% |
| Mitochondrial toxicity | - | 0.8125 | 81.25% |
| Nephrotoxicity | + | 0.6123 | 61.23% |
| Acute Oral Toxicity (c) | III | 0.6984 | 69.84% |
| Estrogen receptor binding | - | 0.7742 | 77.42% |
| Androgen receptor binding | - | 0.8859 | 88.59% |
| Thyroid receptor binding | - | 0.7816 | 78.16% |
| Glucocorticoid receptor binding | - | 0.7179 | 71.79% |
| Aromatase binding | - | 0.7020 | 70.20% |
| PPAR gamma | - | 0.7944 | 79.44% |
| Honey bee toxicity | - | 0.9598 | 95.98% |
| Biodegradation | - | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | - | 0.6700 | 67.00% |
| Fish aquatic toxicity | - | 0.6854 | 68.54% |
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 | 93.52% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.49% | 90.17% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 90.61% | 89.34% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.80% | 99.17% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 86.77% | 96.95% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 82.18% | 83.82% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.62% | 86.33% |
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 | 57328825 |
| LOTUS | LTS0248763 |
| wikiData | Q75062998 |