2-[[(2E,4E,6R)-7-[4-(dimethylamino)phenyl]-4,6-dimethyl-7-oxohepta-2,4-dienoyl]amino]-3-hydroxypropanoic acid
| Internal ID | d2c57991-3810-48d3-8714-ca5d8ed9568e |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > N-acyl-alpha amino acids |
| IUPAC Name | 2-[[(2E,4E,6R)-7-[4-(dimethylamino)phenyl]-4,6-dimethyl-7-oxohepta-2,4-dienoyl]amino]-3-hydroxypropanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H26N2O5/c1-13(5-10-18(24)21-17(12-23)20(26)27)11-14(2)19(25)15-6-8-16(9-7-15)22(3)4/h5-11,14,17,23H,12H2,1-4H3,(H,21,24)(H,26,27)/b10-5+,13-11+/t14-,17?/m1/s1 |
| InChI Key | KCRBMZBNQSKRNL-OFFUNWNUSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C20H26N2O5 |
| Molecular Weight | 374.40 g/mol |
| Exact Mass | 374.18417193 g/mol |
| Topological Polar Surface Area (TPSA) | 107.00 Ų |
| XlogP | 2.20 |
| Atomic LogP (AlogP) | 1.64 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
![2D Structure of 2-[[(2E,4E,6R)-7-[4-(dimethylamino)phenyl]-4,6-dimethyl-7-oxohepta-2,4-dienoyl]amino]-3-hydroxypropanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/75df7d50-8581-11ee-9c49-570a91bb2c26.jpg "2D Structure of 2-[[(2E,4E,6R)-7-[4-(dimethylamino)phenyl]-4,6-dimethyl-7-oxohepta-2,4-dienoyl]amino]-3-hydroxypropanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6075 | 60.75% |
| Caco-2 | - | 0.6693 | 66.93% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.7586 | 75.86% |
| OATP2B1 inhibitior | - | 0.8576 | 85.76% |
| OATP1B1 inhibitior | + | 0.8835 | 88.35% |
| OATP1B3 inhibitior | + | 0.9337 | 93.37% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.8717 | 87.17% |
| P-glycoprotein inhibitior | - | 0.5286 | 52.86% |
| P-glycoprotein substrate | - | 0.6300 | 63.00% |
| CYP3A4 substrate | + | 0.5000 | 50.00% |
| CYP2C9 substrate | - | 0.6017 | 60.17% |
| CYP2D6 substrate | - | 0.8588 | 85.88% |
| CYP3A4 inhibition | - | 0.8613 | 86.13% |
| CYP2C9 inhibition | - | 0.8134 | 81.34% |
| CYP2C19 inhibition | - | 0.7839 | 78.39% |
| CYP2D6 inhibition | - | 0.8884 | 88.84% |
| CYP1A2 inhibition | - | 0.8355 | 83.55% |
| CYP2C8 inhibition | - | 0.7419 | 74.19% |
| CYP inhibitory promiscuity | - | 0.9754 | 97.54% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8300 | 83.00% |
| Carcinogenicity (trinary) | Non-required | 0.6942 | 69.42% |
| Eye corrosion | - | 0.9876 | 98.76% |
| Eye irritation | - | 0.9621 | 96.21% |
| Skin irritation | - | 0.8007 | 80.07% |
| Skin corrosion | - | 0.9475 | 94.75% |
| Ames mutagenesis | - | 0.5070 | 50.70% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6695 | 66.95% |
| Micronuclear | + | 0.8300 | 83.00% |
| Hepatotoxicity | - | 0.7268 | 72.68% |
| skin sensitisation | - | 0.8640 | 86.40% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.6778 | 67.78% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | - | 0.6788 | 67.88% |
| Acute Oral Toxicity (c) | III | 0.6256 | 62.56% |
| Estrogen receptor binding | + | 0.7380 | 73.80% |
| Androgen receptor binding | + | 0.5621 | 56.21% |
| Thyroid receptor binding | + | 0.5551 | 55.51% |
| Glucocorticoid receptor binding | - | 0.5540 | 55.40% |
| Aromatase binding | + | 0.6129 | 61.29% |
| PPAR gamma | + | 0.7228 | 72.28% |
| Honey bee toxicity | - | 0.8948 | 89.48% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.7300 | 73.00% |
| Fish aquatic toxicity | + | 0.7790 | 77.90% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 97.03% | 98.95% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 93.35% | 100.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.14% | 99.17% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 92.20% | 92.97% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.75% | 90.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 89.34% | 93.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.93% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.88% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.74% | 95.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 87.23% | 96.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.24% | 94.75% |
| CHEMBL4072 | P07858 | Cathepsin B | 85.53% | 93.67% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 84.09% | 83.82% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 83.35% | 90.20% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.57% | 91.19% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 81.63% | 93.10% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 81.20% | 98.75% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 81.02% | 88.56% |
| CHEMBL1907588 | P02708 | Acetylcholine receptor; alpha1/beta1/delta/gamma | 80.87% | 98.33% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.25% | 90.71% |
| CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 80.22% | 89.44% |
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 | 139586487 |
| LOTUS | LTS0187549 |
| wikiData | Q105138900 |