Neovasipyridone D
| Internal ID | 0aa69264-e6d9-454f-83db-2288c8130315 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Phenethylamines |
| IUPAC Name | 3-hydroxy-3-methyl-2-(4-methylhex-2-en-2-yl)-1-(2-phenylethyl)-5-propanoyl-2H-pyridin-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H33NO3/c1-6-17(3)15-18(4)22-24(5,28)23(27)20(21(26)7-2)16-25(22)14-13-19-11-9-8-10-12-19/h8-12,15-17,22,28H,6-7,13-14H2,1-5H3 |
| InChI Key | DICOZIHHHHFBMM-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C24H33NO3 |
| Molecular Weight | 383.50 g/mol |
| Exact Mass | 383.24604391 g/mol |
| Topological Polar Surface Area (TPSA) | 57.60 Ų |
| XlogP | 4.90 |
| Atomic LogP (AlogP) | 4.09 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 8 |
| RefChem:165428 |
| CHEBI:199227 |
| 3-hydroxy-3-methyl-2-(4-methylhex-2-en-2-yl)-1-(2-phenylethyl)-5-propanoyl-2H-pyridin-4-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8060 | 80.60% |
| Caco-2 | + | 0.6368 | 63.68% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.7499 | 74.99% |
| OATP2B1 inhibitior | - | 0.8581 | 85.81% |
| OATP1B1 inhibitior | + | 0.8556 | 85.56% |
| OATP1B3 inhibitior | + | 0.9428 | 94.28% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.5250 | 52.50% |
| BSEP inhibitior | + | 0.9769 | 97.69% |
| P-glycoprotein inhibitior | + | 0.7992 | 79.92% |
| P-glycoprotein substrate | - | 0.5548 | 55.48% |
| CYP3A4 substrate | + | 0.6185 | 61.85% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7218 | 72.18% |
| CYP3A4 inhibition | - | 0.7557 | 75.57% |
| CYP2C9 inhibition | - | 0.7507 | 75.07% |
| CYP2C19 inhibition | - | 0.6426 | 64.26% |
| CYP2D6 inhibition | - | 0.7392 | 73.92% |
| CYP1A2 inhibition | - | 0.7058 | 70.58% |
| CYP2C8 inhibition | - | 0.6632 | 66.32% |
| CYP inhibitory promiscuity | - | 0.6539 | 65.39% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.4980 | 49.80% |
| Eye corrosion | - | 0.9890 | 98.90% |
| Eye irritation | - | 0.9840 | 98.40% |
| Skin irritation | - | 0.7514 | 75.14% |
| Skin corrosion | - | 0.8997 | 89.97% |
| Ames mutagenesis | - | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.9168 | 91.68% |
| Micronuclear | - | 0.5300 | 53.00% |
| Hepatotoxicity | + | 0.5500 | 55.00% |
| skin sensitisation | - | 0.8163 | 81.63% |
| Respiratory toxicity | + | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | - | 0.7587 | 75.87% |
| Acute Oral Toxicity (c) | III | 0.7113 | 71.13% |
| Estrogen receptor binding | + | 0.6825 | 68.25% |
| Androgen receptor binding | + | 0.5836 | 58.36% |
| Thyroid receptor binding | + | 0.5428 | 54.28% |
| Glucocorticoid receptor binding | - | 0.5379 | 53.79% |
| Aromatase binding | - | 0.5000 | 50.00% |
| PPAR gamma | + | 0.6472 | 64.72% |
| Honey bee toxicity | - | 0.8180 | 81.80% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | - | 0.4052 | 40.52% |
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 | 99.34% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.86% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.57% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.11% | 94.45% |
| CHEMBL240 | Q12809 | HERG | 91.91% | 89.76% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 90.17% | 94.62% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.88% | 86.33% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.78% | 97.25% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.52% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.37% | 91.11% |
| CHEMBL3837 | P07711 | Cathepsin L | 83.89% | 96.61% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 83.26% | 92.67% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 82.76% | 82.69% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.72% | 93.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.88% | 89.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.28% | 85.14% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139583641 |
| LOTUS | LTS0057943 |
| wikiData | Q75064913 |