Nipyrone B
| Internal ID | 9a6d1712-df50-4d49-b695-a38a9536fd4e |
| Taxonomy | Organoheterocyclic compounds > Pyrans > Pyranones and derivatives |
| IUPAC Name | 4-hydroxy-3,5-dimethyl-6-[(2S,4S)-4-methylhexan-2-yl]pyran-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C14H22O3/c1-6-8(2)7-9(3)13-10(4)12(15)11(5)14(16)17-13/h8-9,15H,6-7H2,1-5H3/t8-,9-/m0/s1 |
| InChI Key | IWXSAAXASBMZBN-IUCAKERBSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C14H22O3 |
| Molecular Weight | 238.32 g/mol |
| Exact Mass | 238.15689456 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 3.30 |
| Atomic LogP (AlogP) | 3.50 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9896 | 98.96% |
| Caco-2 | + | 0.9287 | 92.87% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.7393 | 73.93% |
| OATP2B1 inhibitior | - | 0.8497 | 84.97% |
| OATP1B1 inhibitior | + | 0.7549 | 75.49% |
| OATP1B3 inhibitior | + | 0.9589 | 95.89% |
| MATE1 inhibitior | - | 0.6800 | 68.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.6460 | 64.60% |
| P-glycoprotein inhibitior | - | 0.8182 | 81.82% |
| P-glycoprotein substrate | - | 0.8553 | 85.53% |
| CYP3A4 substrate | - | 0.5896 | 58.96% |
| CYP2C9 substrate | + | 0.7396 | 73.96% |
| CYP2D6 substrate | - | 0.8707 | 87.07% |
| CYP3A4 inhibition | - | 0.9441 | 94.41% |
| CYP2C9 inhibition | - | 0.7855 | 78.55% |
| CYP2C19 inhibition | - | 0.7651 | 76.51% |
| CYP2D6 inhibition | - | 0.9461 | 94.61% |
| CYP1A2 inhibition | - | 0.5810 | 58.10% |
| CYP2C8 inhibition | - | 0.9374 | 93.74% |
| CYP inhibitory promiscuity | - | 0.8515 | 85.15% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8228 | 82.28% |
| Carcinogenicity (trinary) | Non-required | 0.6961 | 69.61% |
| Eye corrosion | - | 0.9187 | 91.87% |
| Eye irritation | - | 0.7408 | 74.08% |
| Skin irritation | - | 0.5295 | 52.95% |
| Skin corrosion | - | 0.8595 | 85.95% |
| Ames mutagenesis | - | 0.7391 | 73.91% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5230 | 52.30% |
| Micronuclear | - | 0.7341 | 73.41% |
| Hepatotoxicity | + | 0.5875 | 58.75% |
| skin sensitisation | + | 0.5156 | 51.56% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.5111 | 51.11% |
| Mitochondrial toxicity | - | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.7211 | 72.11% |
| Acute Oral Toxicity (c) | III | 0.5747 | 57.47% |
| Estrogen receptor binding | - | 0.6031 | 60.31% |
| Androgen receptor binding | - | 0.5291 | 52.91% |
| Thyroid receptor binding | + | 0.6452 | 64.52% |
| Glucocorticoid receptor binding | - | 0.5281 | 52.81% |
| Aromatase binding | + | 0.5331 | 53.31% |
| PPAR gamma | + | 0.7616 | 76.16% |
| Honey bee toxicity | - | 0.9642 | 96.42% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.7200 | 72.00% |
| Fish aquatic toxicity | + | 0.9640 | 96.40% |
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 | 96.73% | 98.95% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 91.10% | 83.57% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.74% | 95.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 88.42% | 90.71% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.01% | 93.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.98% | 94.73% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 87.21% | 93.65% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.43% | 94.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.08% | 91.11% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 83.99% | 99.15% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.73% | 89.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 146682968 |
| LOTUS | LTS0182221 |
| wikiData | Q105121961 |