Pyridoxine + O-Hex
| Internal ID | 4d20385c-a146-4350-a0c8-a4391f58e9f3 |
| Taxonomy | Organoheterocyclic compounds > Pyridines and derivatives > Pyridoxines |
| IUPAC Name | 2-[[5-hydroxy-4-(hydroxymethyl)-6-methylpyridin-3-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| SMILES (Canonical) | CC1=NC=C(C(=C1O)CO)COC2C(C(C(C(O2)CO)O)O)O |
| SMILES (Isomeric) | CC1=NC=C(C(=C1O)CO)COC2C(C(C(C(O2)CO)O)O)O |
| InChI | InChI=1S/C14H21NO8/c1-6-10(18)8(3-16)7(2-15-6)5-22-14-13(21)12(20)11(19)9(4-17)23-14/h2,9,11-14,16-21H,3-5H2,1H3 |
| InChI Key | MDLTWTOQCHCLSZ-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C14H21NO8 |
| Molecular Weight | 331.32 g/mol |
| Exact Mass | 331.12671663 g/mol |
| Topological Polar Surface Area (TPSA) | 153.00 Ų |
| XlogP | -1.90 |
| Atomic LogP (AlogP) | -2.10 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.8478 | 84.78% |
| Caco-2 | - | 0.8673 | 86.73% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.5086 | 50.86% |
| OATP2B1 inhibitior | - | 0.8574 | 85.74% |
| OATP1B1 inhibitior | + | 0.8177 | 81.77% |
| OATP1B3 inhibitior | + | 0.9448 | 94.48% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.8810 | 88.10% |
| P-glycoprotein inhibitior | - | 0.9125 | 91.25% |
| P-glycoprotein substrate | - | 0.9085 | 90.85% |
| CYP3A4 substrate | + | 0.5485 | 54.85% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8595 | 85.95% |
| CYP3A4 inhibition | - | 0.9152 | 91.52% |
| CYP2C9 inhibition | - | 0.8589 | 85.89% |
| CYP2C19 inhibition | - | 0.8349 | 83.49% |
| CYP2D6 inhibition | - | 0.8895 | 88.95% |
| CYP1A2 inhibition | - | 0.8086 | 80.86% |
| CYP2C8 inhibition | + | 0.4866 | 48.66% |
| CYP inhibitory promiscuity | - | 0.6433 | 64.33% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.5857 | 58.57% |
| Eye corrosion | - | 0.9936 | 99.36% |
| Eye irritation | - | 0.9638 | 96.38% |
| Skin irritation | - | 0.8399 | 83.99% |
| Skin corrosion | - | 0.9497 | 94.97% |
| Ames mutagenesis | - | 0.5344 | 53.44% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4862 | 48.62% |
| Micronuclear | + | 0.5059 | 50.59% |
| Hepatotoxicity | - | 0.8538 | 85.38% |
| skin sensitisation | - | 0.8466 | 84.66% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.6778 | 67.78% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | - | 0.7531 | 75.31% |
| Acute Oral Toxicity (c) | III | 0.6806 | 68.06% |
| Estrogen receptor binding | - | 0.6473 | 64.73% |
| Androgen receptor binding | - | 0.6119 | 61.19% |
| Thyroid receptor binding | + | 0.5399 | 53.99% |
| Glucocorticoid receptor binding | - | 0.6378 | 63.78% |
| Aromatase binding | + | 0.5975 | 59.75% |
| PPAR gamma | + | 0.5346 | 53.46% |
| Honey bee toxicity | - | 0.8506 | 85.06% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.7000 | 70.00% |
| Fish aquatic toxicity | - | 0.7816 | 78.16% |
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 |
|---|---|---|---|---|
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 95.25% | 97.36% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.01% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.79% | 94.73% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 92.42% | 94.00% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 90.44% | 93.10% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.68% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.64% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.13% | 86.33% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 81.90% | 90.08% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.40% | 97.09% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 3321053 |
| LOTUS | LTS0098891 |
| wikiData | Q105161828 |