piericidin B1 N-oxide
| Internal ID | 4d1abe81-4177-46ea-8844-f26bdb5d493b |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | 1-hydroxy-2,3-dimethoxy-6-[(2E,5E,7E,9S,10S,11E)-10-methoxy-3,7,9,11-tetramethyltrideca-2,5,7,11-tetraenyl]-5-methylpyridin-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C26H39NO5/c1-10-19(4)24(30-7)20(5)16-18(3)13-11-12-17(2)14-15-22-21(6)23(28)25(31-8)26(32-9)27(22)29/h10-11,13-14,16,20,24,29H,12,15H2,1-9H3/b13-11+,17-14+,18-16+,19-10+/t20-,24+/m0/s1 |
| InChI Key | UGGPSLQRTUOXFD-LAHHVIPTSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C26H39NO5 |
| Molecular Weight | 445.60 g/mol |
| Exact Mass | 445.28282334 g/mol |
| Topological Polar Surface Area (TPSA) | 68.20 Ų |
| XlogP | 6.30 |
| Atomic LogP (AlogP) | 5.41 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 11 |
| 4-Hydroxy-2,3-dimethoxy-6-((2E,5E,7E,9S,10S,11E)-10-methoxy-3,7,9,11-tetramethyltrideca-2,5,7,11-tetraen-1-yl)-5-methylpyridine 1-oxide |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9610 | 96.10% |
| Caco-2 | + | 0.4925 | 49.25% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.5057 | 50.57% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8788 | 87.88% |
| OATP1B3 inhibitior | + | 0.9381 | 93.81% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.9450 | 94.50% |
| P-glycoprotein inhibitior | + | 0.8358 | 83.58% |
| P-glycoprotein substrate | - | 0.5948 | 59.48% |
| CYP3A4 substrate | + | 0.6070 | 60.70% |
| CYP2C9 substrate | - | 0.5841 | 58.41% |
| CYP2D6 substrate | - | 0.8383 | 83.83% |
| CYP3A4 inhibition | - | 0.7275 | 72.75% |
| CYP2C9 inhibition | - | 0.7474 | 74.74% |
| CYP2C19 inhibition | - | 0.6314 | 63.14% |
| CYP2D6 inhibition | - | 0.8366 | 83.66% |
| CYP1A2 inhibition | - | 0.7025 | 70.25% |
| CYP2C8 inhibition | - | 0.6789 | 67.89% |
| CYP inhibitory promiscuity | - | 0.7183 | 71.83% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7600 | 76.00% |
| Carcinogenicity (trinary) | Non-required | 0.5645 | 56.45% |
| Eye corrosion | - | 0.9810 | 98.10% |
| Eye irritation | - | 0.9529 | 95.29% |
| Skin irritation | - | 0.7848 | 78.48% |
| Skin corrosion | - | 0.9372 | 93.72% |
| Ames mutagenesis | - | 0.5000 | 50.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7598 | 75.98% |
| Micronuclear | + | 0.5559 | 55.59% |
| Hepatotoxicity | + | 0.5283 | 52.83% |
| skin sensitisation | - | 0.8236 | 82.36% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | - | 0.6548 | 65.48% |
| Acute Oral Toxicity (c) | III | 0.6023 | 60.23% |
| Estrogen receptor binding | + | 0.8070 | 80.70% |
| Androgen receptor binding | + | 0.5581 | 55.81% |
| Thyroid receptor binding | + | 0.6840 | 68.40% |
| Glucocorticoid receptor binding | + | 0.7312 | 73.12% |
| Aromatase binding | + | 0.6764 | 67.64% |
| PPAR gamma | + | 0.7198 | 71.98% |
| Honey bee toxicity | - | 0.7801 | 78.01% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6700 | 67.00% |
| Fish aquatic toxicity | + | 0.8574 | 85.74% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.81% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.64% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.09% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.11% | 95.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 88.45% | 94.75% |
| CHEMBL2535 | P11166 | Glucose transporter | 88.10% | 98.75% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 85.76% | 97.21% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 84.30% | 93.10% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.81% | 96.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.76% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.26% | 99.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 15742716 |
| LOTUS | LTS0152930 |
| wikiData | Q105272336 |