Nipyrone C
| Internal ID | 51b2d0b8-aa8b-4ff2-a713-33850220cdb8 |
| Taxonomy | Organoheterocyclic compounds > Pyrans > Pyranones and derivatives |
| IUPAC Name | 6-[(2S,4R)-4-hydroxy-4-methylhexan-2-yl]-4-methoxy-3-methylpyran-2-one |
| SMILES (Canonical) | CCC(C)(CC(C)C1=CC(=C(C(=O)O1)C)OC)O |
| SMILES (Isomeric) | CC[C@](C)(C[C@H](C)C1=CC(=C(C(=O)O1)C)OC)O |
| InChI | InChI=1S/C14H22O4/c1-6-14(4,16)8-9(2)11-7-12(17-5)10(3)13(15)18-11/h7,9,16H,6,8H2,1-5H3/t9-,14+/m0/s1 |
| InChI Key | ASQJXEOZHCDEDM-LKFCYVNXSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C14H22O4 |
| Molecular Weight | 254.32 g/mol |
| Exact Mass | 254.15180918 g/mol |
| Topological Polar Surface Area (TPSA) | 55.80 Ų |
| XlogP | 2.30 |
| Atomic LogP (AlogP) | 2.61 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| 6-[(2S,4R)-4-hydroxy-4-methylhexan-2-yl]-4-methoxy-3-methylpyran-2-one |
| 6-((2S,4R)-4-hydroxy-4-methylhexan-2-yl)-4-methoxy-3-methylpyran-2-one |
| RefChem:166000 |
| CHEBI:208291 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9816 | 98.16% |
| Caco-2 | + | 0.8788 | 87.88% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.6974 | 69.74% |
| OATP2B1 inhibitior | - | 0.8536 | 85.36% |
| OATP1B1 inhibitior | + | 0.9070 | 90.70% |
| OATP1B3 inhibitior | + | 0.9378 | 93.78% |
| MATE1 inhibitior | - | 0.7000 | 70.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.5932 | 59.32% |
| P-glycoprotein inhibitior | - | 0.7633 | 76.33% |
| P-glycoprotein substrate | - | 0.8497 | 84.97% |
| CYP3A4 substrate | - | 0.5490 | 54.90% |
| CYP2C9 substrate | + | 0.6077 | 60.77% |
| CYP2D6 substrate | - | 0.8574 | 85.74% |
| CYP3A4 inhibition | - | 0.9102 | 91.02% |
| CYP2C9 inhibition | - | 0.8643 | 86.43% |
| CYP2C19 inhibition | - | 0.8341 | 83.41% |
| CYP2D6 inhibition | - | 0.9422 | 94.22% |
| CYP1A2 inhibition | - | 0.7902 | 79.02% |
| CYP2C8 inhibition | - | 0.8255 | 82.55% |
| CYP inhibitory promiscuity | - | 0.9298 | 92.98% |
| UGT catelyzed | - | 0.5638 | 56.38% |
| Carcinogenicity (binary) | - | 0.8428 | 84.28% |
| Carcinogenicity (trinary) | Non-required | 0.6778 | 67.78% |
| Eye corrosion | - | 0.9746 | 97.46% |
| Eye irritation | - | 0.9166 | 91.66% |
| Skin irritation | - | 0.7039 | 70.39% |
| Skin corrosion | - | 0.9531 | 95.31% |
| Ames mutagenesis | - | 0.5644 | 56.44% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3635 | 36.35% |
| Micronuclear | - | 0.7082 | 70.82% |
| Hepatotoxicity | + | 0.5177 | 51.77% |
| skin sensitisation | - | 0.7359 | 73.59% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.5556 | 55.56% |
| Mitochondrial toxicity | - | 0.6625 | 66.25% |
| Nephrotoxicity | - | 0.8329 | 83.29% |
| Acute Oral Toxicity (c) | III | 0.5981 | 59.81% |
| Estrogen receptor binding | - | 0.5945 | 59.45% |
| Androgen receptor binding | - | 0.7150 | 71.50% |
| Thyroid receptor binding | + | 0.5780 | 57.80% |
| Glucocorticoid receptor binding | - | 0.7436 | 74.36% |
| Aromatase binding | - | 0.6970 | 69.70% |
| PPAR gamma | + | 0.6974 | 69.74% |
| Honey bee toxicity | - | 0.9176 | 91.76% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.8545 | 85.45% |
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 | 94.97% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.09% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.11% | 94.73% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.73% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.93% | 86.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.21% | 85.14% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 86.27% | 93.65% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.61% | 99.17% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 83.89% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 83.61% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.08% | 97.25% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.19% | 89.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 81.09% | 97.21% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 81.06% | 86.92% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.63% | 98.75% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.05% | 90.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 146682969 |
| LOTUS | LTS0184212 |
| wikiData | Q104918006 |