5'-O-beta-D-Glucosylpyridoxine
PubChem CID: 440188
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| Compound Synonyms | 5'-O-beta-D-Glucosylpyridoxine, 5'-Pyridoxine glucoside, beta-D-Glucopyranoside pyridoxol, Pyridoxine beta-glucoside, 5'-O-(beta-D-Glucopyranosyl)pyridoxine, Pyridoxine-5'-beta-D-glucoside, CHEBI:17382, [5-hydroxy-4-(hydroxymethyl)-6-methylpyridin-3-yl]methyl beta-D-glucopyranoside, (2R,3R,4S,5S,6R)-2-[[5-hydroxy-4-(hydroxymethyl)-6-methylpyridin-3-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol, (5-hydroxy-4-(hydroxymethyl)-6-methylpyridin-3-yl)methyl beta-D-glucopyranoside, SCHEMBL14142070, C03996, Q27102346, [5-Hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methyl ss-D-glucopyranoside, 5'-O-(ss-D-Glucopyranosyl)pyridoxine, Pyridoxine 5'-ss-D-glucoside |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 153.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CCC2CCCCC2)CC1 |
| Np Classifier Class | Pyridine alkaloids |
| Deep Smiles | OC[C@H]O[C@@H]OCccnccc6CO)))O))C)))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Pyridines and derivatives |
| Scaffold Graph Node Level | C1CCC(OCC2CCCNC2)OC1 |
| Classyfire Subclass | Pyridoxines |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 373.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (2R,3R,4S,5S,6R)-2-[[5-hydroxy-4-(hydroxymethyl)-6-methylpyridin-3-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Veber Rule | False |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | -1.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C14H21NO8 |
| Scaffold Graph Node Bond Level | c1cncc(COC2CCCCO2)c1 |
| Inchi Key | MDLTWTOQCHCLSZ-RGCYKPLRSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | 5'-o-beta-d-glucopyranosyl-pyridoxine, 5'o-(beta-d-glucopyranosyl)-pyroxidine, 5-o-beta-d-glucopyranosylpyridoxine |
| Esol Class | Very soluble |
| Functional Groups | CO, CO[C@@H](C)OC, cO, cnc |
| Compound Name | 5'-O-beta-D-Glucosylpyridoxine |
| Exact Mass | 331.127 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 331.127 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 331.32 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| 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/t9-,11-,12+,13-,14-/m1/s1 |
| Smiles | CC1=NC=C(C(=C1O)CO)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Nicotinic acid alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Oryza Sativa (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 2. Outgoing r'ship
FOUND_INto/from Pisum Sativum (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279