(2R)-2-[[(2E,4E,6R)-7-[4-(dimethylamino)phenyl]-4,6-dimethyl-7-oxohepta-2,4-dienoyl]amino]-3-hydroxy-2-methylpropanoic acid
| Internal ID | 2a3d67ea-9e00-42e0-ab1e-db8e2eba10a4 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones |
| IUPAC Name | (2R)-2-[[(2E,4E,6R)-7-[4-(dimethylamino)phenyl]-4,6-dimethyl-7-oxohepta-2,4-dienoyl]amino]-3-hydroxy-2-methylpropanoic acid |
| SMILES (Canonical) | CC(C=C(C)C=CC(=O)NC(C)(CO)C(=O)O)C(=O)C1=CC=C(C=C1)N(C)C |
| SMILES (Isomeric) | C[C@H](/C=C(\C)/C=C/C(=O)N[C@](C)(CO)C(=O)O)C(=O)C1=CC=C(C=C1)N(C)C |
| InChI | InChI=1S/C21H28N2O5/c1-14(6-11-18(25)22-21(3,13-24)20(27)28)12-15(2)19(26)16-7-9-17(10-8-16)23(4)5/h6-12,15,24H,13H2,1-5H3,(H,22,25)(H,27,28)/b11-6+,14-12+/t15-,21-/m1/s1 |
| InChI Key | VTYVYDJWZOWXEE-PLHVXFENSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C21H28N2O5 |
| Molecular Weight | 388.50 g/mol |
| Exact Mass | 388.19982200 g/mol |
| Topological Polar Surface Area (TPSA) | 107.00 Ų |
| XlogP | 2.40 |
| Atomic LogP (AlogP) | 2.03 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 9 |
| BDBM50379297 |
![2D Structure of (2R)-2-[[(2E,4E,6R)-7-[4-(dimethylamino)phenyl]-4,6-dimethyl-7-oxohepta-2,4-dienoyl]amino]-3-hydroxy-2-methylpropanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/b98cee20-85de-11ee-86aa-27af02f8d5b0.jpg "2D Structure of (2R)-2-[[(2E,4E,6R)-7-[4-(dimethylamino)phenyl]-4,6-dimethyl-7-oxohepta-2,4-dienoyl]amino]-3-hydroxy-2-methylpropanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6658 | 66.58% |
| Caco-2 | - | 0.6053 | 60.53% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.6894 | 68.94% |
| OATP2B1 inhibitior | - | 0.8562 | 85.62% |
| OATP1B1 inhibitior | + | 0.8921 | 89.21% |
| OATP1B3 inhibitior | + | 0.9347 | 93.47% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.9374 | 93.74% |
| P-glycoprotein inhibitior | - | 0.5402 | 54.02% |
| P-glycoprotein substrate | - | 0.5509 | 55.09% |
| CYP3A4 substrate | + | 0.5456 | 54.56% |
| CYP2C9 substrate | - | 0.6017 | 60.17% |
| CYP2D6 substrate | - | 0.8588 | 85.88% |
| CYP3A4 inhibition | - | 0.8803 | 88.03% |
| CYP2C9 inhibition | - | 0.7778 | 77.78% |
| CYP2C19 inhibition | - | 0.7246 | 72.46% |
| CYP2D6 inhibition | - | 0.8568 | 85.68% |
| CYP1A2 inhibition | - | 0.8227 | 82.27% |
| CYP2C8 inhibition | - | 0.7074 | 70.74% |
| CYP inhibitory promiscuity | - | 0.9554 | 95.54% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.8300 | 83.00% |
| Carcinogenicity (trinary) | Non-required | 0.6736 | 67.36% |
| Eye corrosion | - | 0.9861 | 98.61% |
| Eye irritation | - | 0.9525 | 95.25% |
| Skin irritation | - | 0.7969 | 79.69% |
| Skin corrosion | - | 0.9386 | 93.86% |
| Ames mutagenesis | - | 0.5270 | 52.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4280 | 42.80% |
| Micronuclear | + | 0.7500 | 75.00% |
| Hepatotoxicity | - | 0.5250 | 52.50% |
| skin sensitisation | - | 0.8466 | 84.66% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | - | 0.6765 | 67.65% |
| Acute Oral Toxicity (c) | III | 0.6119 | 61.19% |
| Estrogen receptor binding | + | 0.7211 | 72.11% |
| Androgen receptor binding | + | 0.6556 | 65.56% |
| Thyroid receptor binding | + | 0.5831 | 58.31% |
| Glucocorticoid receptor binding | - | 0.6002 | 60.02% |
| Aromatase binding | + | 0.5734 | 57.34% |
| PPAR gamma | + | 0.7633 | 76.33% |
| Honey bee toxicity | - | 0.9005 | 90.05% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.8807 | 88.07% |
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 | 96.60% | 98.95% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 95.34% | 100.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.14% | 94.73% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 92.67% | 92.97% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.32% | 99.17% |
| CHEMBL1907588 | P02708 | Acetylcholine receptor; alpha1/beta1/delta/gamma | 90.05% | 98.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.14% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.64% | 86.33% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 86.50% | 89.34% |
| CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 86.07% | 89.44% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.87% | 95.56% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.96% | 93.56% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 80.73% | 89.67% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 57332106 |
| LOTUS | LTS0133452 |
| wikiData | Q105293097 |