2-[1-[5-Acetyl-2-(hydroxymethyl)-4-oxopyridin-1-yl]-2-methylpropyl]imino-3-hydroxy-4-methylhexanoic acid
| Internal ID | 3ff61b7b-7ccc-4cd6-8127-84ec8d425c9a |
| Taxonomy | Organic acids and derivatives > Hydroxy acids and derivatives > Medium-chain hydroxy acids and derivatives |
| IUPAC Name | 2-[1-[5-acetyl-2-(hydroxymethyl)-4-oxopyridin-1-yl]-2-methylpropyl]imino-3-hydroxy-4-methylhexanoic acid |
| SMILES (Canonical) | CCC(C)C(C(=NC(C(C)C)N1C=C(C(=O)C=C1CO)C(=O)C)C(=O)O)O |
| SMILES (Isomeric) | CCC(C)C(C(=NC(C(C)C)N1C=C(C(=O)C=C1CO)C(=O)C)C(=O)O)O |
| InChI | InChI=1S/C19H28N2O6/c1-6-11(4)17(25)16(19(26)27)20-18(10(2)3)21-8-14(12(5)23)15(24)7-13(21)9-22/h7-8,10-11,17-18,22,25H,6,9H2,1-5H3,(H,26,27) |
| InChI Key | XELPLZCCFQVOFX-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H28N2O6 |
| Molecular Weight | 380.40 g/mol |
| Exact Mass | 380.19473662 g/mol |
| Topological Polar Surface Area (TPSA) | 128.00 Ų |
| XlogP | 1.40 |
| Atomic LogP (AlogP) | 1.63 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
![2D Structure of 2-[1-[5-Acetyl-2-(hydroxymethyl)-4-oxopyridin-1-yl]-2-methylpropyl]imino-3-hydroxy-4-methylhexanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/d32d8860-8615-11ee-b8c0-c75bd32c526c.jpg "2D Structure of 2-[1-[5-Acetyl-2-(hydroxymethyl)-4-oxopyridin-1-yl]-2-methylpropyl]imino-3-hydroxy-4-methylhexanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8260 | 82.60% |
| Caco-2 | - | 0.6413 | 64.13% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.6230 | 62.30% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8775 | 87.75% |
| OATP1B3 inhibitior | + | 0.9299 | 92.99% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.6622 | 66.22% |
| P-glycoprotein inhibitior | - | 0.7292 | 72.92% |
| P-glycoprotein substrate | + | 0.5398 | 53.98% |
| CYP3A4 substrate | - | 0.5350 | 53.50% |
| CYP2C9 substrate | + | 0.6083 | 60.83% |
| CYP2D6 substrate | - | 0.8865 | 88.65% |
| CYP3A4 inhibition | - | 0.9060 | 90.60% |
| CYP2C9 inhibition | - | 0.8398 | 83.98% |
| CYP2C19 inhibition | - | 0.7884 | 78.84% |
| CYP2D6 inhibition | - | 0.8517 | 85.17% |
| CYP1A2 inhibition | - | 0.7197 | 71.97% |
| CYP2C8 inhibition | - | 0.8618 | 86.18% |
| CYP inhibitory promiscuity | - | 0.9692 | 96.92% |
| UGT catelyzed | - | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.7326 | 73.26% |
| Carcinogenicity (trinary) | Non-required | 0.5968 | 59.68% |
| Eye corrosion | - | 0.9842 | 98.42% |
| Eye irritation | - | 0.9464 | 94.64% |
| Skin irritation | - | 0.7808 | 78.08% |
| Skin corrosion | - | 0.9368 | 93.68% |
| Ames mutagenesis | + | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6832 | 68.32% |
| Micronuclear | + | 0.7500 | 75.00% |
| Hepatotoxicity | + | 0.5025 | 50.25% |
| skin sensitisation | - | 0.8430 | 84.30% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | - | 0.7905 | 79.05% |
| Acute Oral Toxicity (c) | III | 0.6337 | 63.37% |
| Estrogen receptor binding | - | 0.5663 | 56.63% |
| Androgen receptor binding | - | 0.6384 | 63.84% |
| Thyroid receptor binding | - | 0.5673 | 56.73% |
| Glucocorticoid receptor binding | + | 0.6300 | 63.00% |
| Aromatase binding | - | 0.5974 | 59.74% |
| PPAR gamma | + | 0.5591 | 55.91% |
| Honey bee toxicity | - | 0.9129 | 91.29% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.8800 | 88.00% |
| Fish aquatic toxicity | - | 0.4575 | 45.75% |
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 | 98.48% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.41% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.98% | 85.14% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 91.76% | 83.82% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 88.24% | 90.71% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.15% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.14% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.51% | 97.25% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 84.47% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.21% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.12% | 99.17% |
| CHEMBL3202 | P48147 | Prolyl endopeptidase | 80.10% | 90.65% |
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 | 162967354 |
| LOTUS | LTS0222675 |
| wikiData | Q104200897 |