Benzoic acid, 4-[[(2E)-1-oxo-2-nonene-4,6,8-triynyl]amino]-
| Internal ID | 76ebb2f4-8802-465b-9ca3-6616663a2389 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Acylaminobenzoic acid and derivatives |
| IUPAC Name | 4-[[(E)-non-2-en-4,6,8-triynoyl]amino]benzoic acid |
| SMILES (Canonical) | C#CC#CC#CC=CC(=O)NC1=CC=C(C=C1)C(=O)O |
| SMILES (Isomeric) | C#CC#CC#C/C=C/C(=O)NC1=CC=C(C=C1)C(=O)O |
| InChI | InChI=1S/C16H9NO3/c1-2-3-4-5-6-7-8-15(18)17-14-11-9-13(10-12-14)16(19)20/h1,7-12H,(H,17,18)(H,19,20)/b8-7+ |
| InChI Key | ZMNUDGJNLWIUAJ-BQYQJAHWSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C16H9NO3 |
| Molecular Weight | 263.25 g/mol |
| Exact Mass | 263.058243149 g/mol |
| Topological Polar Surface Area (TPSA) | 66.40 Ų |
| XlogP | 2.10 |
| Atomic LogP (AlogP) | 1.52 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| CHEMBL525593 |
| 2E-non-2-ene-4,6,8-triynoic acid p-aminobenzoic acid amide |
![2D Structure of Benzoic acid, 4-[[(2E)-1-oxo-2-nonene-4,6,8-triynyl]amino]-](https://plantaedb.com/storage/docs/compounds/2023/11/benzoic-acid-4-2e-1-oxo-2-nonene-468-triynylamino-.jpg "2D Structure of Benzoic acid, 4-[[(2E)-1-oxo-2-nonene-4,6,8-triynyl]amino]-")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8754 | 87.54% |
| Caco-2 | - | 0.6596 | 65.96% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.6283 | 62.83% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9277 | 92.77% |
| OATP1B3 inhibitior | + | 0.9546 | 95.46% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.9431 | 94.31% |
| P-glycoprotein inhibitior | - | 0.9034 | 90.34% |
| P-glycoprotein substrate | - | 0.9246 | 92.46% |
| CYP3A4 substrate | - | 0.5856 | 58.56% |
| CYP2C9 substrate | - | 0.8038 | 80.38% |
| CYP2D6 substrate | - | 0.8634 | 86.34% |
| CYP3A4 inhibition | - | 0.9445 | 94.45% |
| CYP2C9 inhibition | - | 0.9253 | 92.53% |
| CYP2C19 inhibition | - | 0.8796 | 87.96% |
| CYP2D6 inhibition | - | 0.9290 | 92.90% |
| CYP1A2 inhibition | - | 0.8854 | 88.54% |
| CYP2C8 inhibition | + | 0.4843 | 48.43% |
| CYP inhibitory promiscuity | - | 0.9786 | 97.86% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5447 | 54.47% |
| Carcinogenicity (trinary) | Non-required | 0.6211 | 62.11% |
| Eye corrosion | - | 0.9688 | 96.88% |
| Eye irritation | + | 0.6016 | 60.16% |
| Skin irritation | - | 0.6503 | 65.03% |
| Skin corrosion | - | 0.9658 | 96.58% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8454 | 84.54% |
| Micronuclear | + | 0.7100 | 71.00% |
| Hepatotoxicity | + | 0.5178 | 51.78% |
| skin sensitisation | - | 0.9061 | 90.61% |
| Respiratory toxicity | - | 0.5444 | 54.44% |
| Reproductive toxicity | - | 0.6444 | 64.44% |
| Mitochondrial toxicity | + | 0.5750 | 57.50% |
| Nephrotoxicity | + | 0.6700 | 67.00% |
| Acute Oral Toxicity (c) | III | 0.5241 | 52.41% |
| Estrogen receptor binding | + | 0.7166 | 71.66% |
| Androgen receptor binding | + | 0.5688 | 56.88% |
| Thyroid receptor binding | - | 0.5120 | 51.20% |
| Glucocorticoid receptor binding | - | 0.6435 | 64.35% |
| Aromatase binding | + | 0.7912 | 79.12% |
| PPAR gamma | + | 0.8433 | 84.33% |
| Honey bee toxicity | - | 0.9108 | 91.08% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9501 | 95.01% |
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 |
|---|---|---|---|---|
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 95.64% | 81.11% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 91.08% | 89.34% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.43% | 90.17% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 88.19% | 87.67% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.77% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.79% | 95.56% |
| CHEMBL2409 | P34913 | Epoxide hydratase | 86.76% | 94.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.65% | 94.73% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.48% | 90.00% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 83.67% | 94.42% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.50% | 96.00% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 82.46% | 96.00% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 81.64% | 100.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.44% | 99.17% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.07% | 91.19% |
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 | 11391382 |
| LOTUS | LTS0276458 |
| wikiData | Q105379583 |