N-[(2R)-4-(5-amino-2,2-dimethyl-4-oxo-3H-chromen-6-yl)-1-hydroxy-4-oxobutan-2-yl]formamide
| Internal ID | 1956eef1-4fc0-4130-a407-a9532afb9d39 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > 2,2-dimethyl-1-benzopyrans |
| IUPAC Name | N-[(2R)-4-(5-amino-2,2-dimethyl-4-oxo-3H-chromen-6-yl)-1-hydroxy-4-oxobutan-2-yl]formamide |
| SMILES (Canonical) | CC1(CC(=O)C2=C(O1)C=CC(=C2N)C(=O)CC(CO)NC=O)C |
| SMILES (Isomeric) | CC1(CC(=O)C2=C(O1)C=CC(=C2N)C(=O)C[C@H](CO)NC=O)C |
| InChI | InChI=1S/C16H20N2O5/c1-16(2)6-12(22)14-13(23-16)4-3-10(15(14)17)11(21)5-9(7-19)18-8-20/h3-4,8-9,19H,5-7,17H2,1-2H3,(H,18,20)/t9-/m1/s1 |
| InChI Key | ZSARLQOBZZVZSB-SECBINFHSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C16H20N2O5 |
| Molecular Weight | 320.34 g/mol |
| Exact Mass | 320.13722174 g/mol |
| Topological Polar Surface Area (TPSA) | 119.00 Ų |
| XlogP | 0.20 |
| Atomic LogP (AlogP) | 0.69 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of N-[(2R)-4-(5-amino-2,2-dimethyl-4-oxo-3H-chromen-6-yl)-1-hydroxy-4-oxobutan-2-yl]formamide](https://plantaedb.com/storage/docs/compounds/2023/11/n-2r-4-5-amino-22-dimethyl-4-oxo-3h-chromen-6-yl-1-hydroxy-4-oxobutan-2-ylformamide.jpg "2D Structure of N-[(2R)-4-(5-amino-2,2-dimethyl-4-oxo-3H-chromen-6-yl)-1-hydroxy-4-oxobutan-2-yl]formamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9125 | 91.25% |
| Caco-2 | - | 0.7384 | 73.84% |
| Blood Brain Barrier | - | 0.9000 | 90.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.4639 | 46.39% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8696 | 86.96% |
| OATP1B3 inhibitior | + | 0.9477 | 94.77% |
| MATE1 inhibitior | - | 0.8812 | 88.12% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.7580 | 75.80% |
| P-glycoprotein inhibitior | - | 0.8457 | 84.57% |
| P-glycoprotein substrate | - | 0.6174 | 61.74% |
| CYP3A4 substrate | + | 0.5373 | 53.73% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7835 | 78.35% |
| CYP3A4 inhibition | - | 0.8835 | 88.35% |
| CYP2C9 inhibition | - | 0.8043 | 80.43% |
| CYP2C19 inhibition | - | 0.7221 | 72.21% |
| CYP2D6 inhibition | - | 0.8848 | 88.48% |
| CYP1A2 inhibition | - | 0.7085 | 70.85% |
| CYP2C8 inhibition | - | 0.7909 | 79.09% |
| CYP inhibitory promiscuity | - | 0.8252 | 82.52% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.6016 | 60.16% |
| Eye corrosion | - | 0.9903 | 99.03% |
| Eye irritation | - | 0.9866 | 98.66% |
| Skin irritation | - | 0.8154 | 81.54% |
| Skin corrosion | - | 0.9367 | 93.67% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6181 | 61.81% |
| Micronuclear | + | 0.8500 | 85.00% |
| Hepatotoxicity | - | 0.6387 | 63.87% |
| skin sensitisation | - | 0.8649 | 86.49% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | + | 0.7987 | 79.87% |
| Acute Oral Toxicity (c) | III | 0.6515 | 65.15% |
| Estrogen receptor binding | + | 0.6755 | 67.55% |
| Androgen receptor binding | + | 0.5427 | 54.27% |
| Thyroid receptor binding | - | 0.5391 | 53.91% |
| Glucocorticoid receptor binding | + | 0.7655 | 76.55% |
| Aromatase binding | + | 0.6252 | 62.52% |
| PPAR gamma | + | 0.7172 | 71.72% |
| Honey bee toxicity | - | 0.8766 | 87.66% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.7500 | 75.00% |
| Fish aquatic toxicity | + | 0.6844 | 68.44% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.63% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.63% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.34% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.90% | 98.95% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 93.32% | 83.82% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.47% | 95.56% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 87.38% | 96.77% |
| CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 83.63% | 80.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.55% | 86.33% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 82.29% | 90.24% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.05% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.40% | 89.00% |
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 | 162931103 |
| LOTUS | LTS0172079 |
| wikiData | Q105382380 |