(2S,3R,4R,5R,6S)-2-[2-[(Z)-hydroxyiminomethyl]-6-pyridin-2-ylpyridin-4-yl]oxy-3,5-dimethoxy-6-methyloxan-4-ol
| Internal ID | 90122d2c-0090-4a85-a75a-303fa5bc68c2 |
| Taxonomy | Organoheterocyclic compounds > Pyridines and derivatives > Bipyridines and oligopyridines |
| IUPAC Name | (2S,3R,4R,5R,6S)-2-[2-[(Z)-hydroxyiminomethyl]-6-pyridin-2-ylpyridin-4-yl]oxy-3,5-dimethoxy-6-methyloxan-4-ol |
| SMILES (Canonical) | CC1C(C(C(C(O1)OC2=CC(=NC(=C2)C3=CC=CC=N3)C=NO)OC)O)OC |
| SMILES (Isomeric) | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC(=NC(=C2)C3=CC=CC=N3)/C=N\O)OC)O)OC |
| InChI | InChI=1S/C19H23N3O6/c1-11-17(25-2)16(23)18(26-3)19(27-11)28-13-8-12(10-21-24)22-15(9-13)14-6-4-5-7-20-14/h4-11,16-19,23-24H,1-3H3/b21-10-/t11-,16+,17-,18+,19-/m0/s1 |
| InChI Key | POGOTIXPZKEDKH-NOXWKEDJSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H23N3O6 |
| Molecular Weight | 389.40 g/mol |
| Exact Mass | 389.15868546 g/mol |
| Topological Polar Surface Area (TPSA) | 116.00 Ų |
| XlogP | 0.90 |
| Atomic LogP (AlogP) | 1.47 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of (2S,3R,4R,5R,6S)-2-[2-[(Z)-hydroxyiminomethyl]-6-pyridin-2-ylpyridin-4-yl]oxy-3,5-dimethoxy-6-methyloxan-4-ol](https://plantaedb.com/storage/docs/compounds/2023/11/c1cd2620-856c-11ee-9944-ad1173560ca7.jpg "2D Structure of (2S,3R,4R,5R,6S)-2-[2-[(Z)-hydroxyiminomethyl]-6-pyridin-2-ylpyridin-4-yl]oxy-3,5-dimethoxy-6-methyloxan-4-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7170 | 71.70% |
| Caco-2 | - | 0.6253 | 62.53% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.7157 | 71.57% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9168 | 91.68% |
| OATP1B3 inhibitior | + | 0.9279 | 92.79% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.7294 | 72.94% |
| P-glycoprotein inhibitior | - | 0.4832 | 48.32% |
| P-glycoprotein substrate | - | 0.7023 | 70.23% |
| CYP3A4 substrate | + | 0.6063 | 60.63% |
| CYP2C9 substrate | - | 0.8005 | 80.05% |
| CYP2D6 substrate | - | 0.8720 | 87.20% |
| CYP3A4 inhibition | - | 0.7539 | 75.39% |
| CYP2C9 inhibition | - | 0.7903 | 79.03% |
| CYP2C19 inhibition | + | 0.5699 | 56.99% |
| CYP2D6 inhibition | - | 0.8389 | 83.89% |
| CYP1A2 inhibition | - | 0.7648 | 76.48% |
| CYP2C8 inhibition | + | 0.7772 | 77.72% |
| CYP inhibitory promiscuity | + | 0.5922 | 59.22% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8100 | 81.00% |
| Carcinogenicity (trinary) | Non-required | 0.4363 | 43.63% |
| Eye corrosion | - | 0.9822 | 98.22% |
| Eye irritation | - | 0.8768 | 87.68% |
| Skin irritation | - | 0.8023 | 80.23% |
| Skin corrosion | - | 0.9431 | 94.31% |
| Ames mutagenesis | + | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5549 | 55.49% |
| Micronuclear | + | 0.7300 | 73.00% |
| Hepatotoxicity | + | 0.5911 | 59.11% |
| skin sensitisation | - | 0.8629 | 86.29% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.5889 | 58.89% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.7682 | 76.82% |
| Acute Oral Toxicity (c) | III | 0.5994 | 59.94% |
| Estrogen receptor binding | + | 0.5530 | 55.30% |
| Androgen receptor binding | - | 0.5673 | 56.73% |
| Thyroid receptor binding | + | 0.7916 | 79.16% |
| Glucocorticoid receptor binding | + | 0.5417 | 54.17% |
| Aromatase binding | + | 0.7596 | 75.96% |
| PPAR gamma | + | 0.6166 | 61.66% |
| Honey bee toxicity | - | 0.7981 | 79.81% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.5500 | 55.00% |
| Fish aquatic toxicity | - | 0.4051 | 40.51% |
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 |
|---|---|---|---|---|
| CHEMBL1951 | P21397 | Monoamine oxidase A | 98.46% | 91.49% |
| CHEMBL240 | Q12809 | HERG | 98.40% | 89.76% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.12% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 97.65% | 86.33% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 96.08% | 97.53% |
| CHEMBL5678 | P34947 | G protein-coupled receptor kinase 5 | 94.58% | 88.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 94.56% | 94.73% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 93.91% | 87.67% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.32% | 96.09% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 90.50% | 93.10% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 87.91% | 100.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.42% | 94.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.54% | 96.00% |
| CHEMBL1868 | P17948 | Vascular endothelial growth factor receptor 1 | 86.48% | 96.47% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.88% | 99.17% |
| CHEMBL251 | P29274 | Adenosine A2a receptor | 85.01% | 94.40% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.95% | 90.00% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 83.73% | 83.00% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 82.32% | 81.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.64% | 89.00% |
| CHEMBL3891 | P07384 | Calpain 1 | 80.54% | 93.04% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 163062519 |
| LOTUS | LTS0051183 |
| wikiData | Q105212387 |