(R)-(beta-D-Glucopyranosyloxy)(3-hydroxyphenyl)acetonitrile
PubChem CID: 92323
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| Compound Synonyms | 41753-54-2, (R)-(beta-D-Glucopyranosyloxy)(3-hydroxyphenyl)acetonitrile, HOLOCALIN, EINECS 255-533-3, DTXSID10961956, NS00056599, (Hexopyranosyloxy)(3-hydroxyphenyl)acetonitrile, (R)-2-(3-Hydroxyphenyl)-2-(((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)acetonitrile |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 143.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CCC2CCCCC2)CC1 |
| Np Classifier Class | Cyanogenic glycosides |
| Deep Smiles | OC[C@H]O[C@@H]O[C@H]cccccc6)O))))))C#N))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | C1CCC(COC2CCCCO2)CC1 |
| Classyfire Subclass | Carbohydrates and carbohydrate conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 411.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (2R)-2-(3-hydroxyphenyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetonitrile |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | -0.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C14H17NO7 |
| Scaffold Graph Node Bond Level | c1ccc(COC2CCCCO2)cc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KCVXNPDAHDGXFD-GMDXDWKASA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.5 |
| Logs | -1.063 |
| Rotatable Bond Count | 4.0 |
| Logd | -0.636 |
| Synonyms | holocalin |
| Esol Class | Very soluble |
| Functional Groups | CC#N, CO, CO[C@H](C)OC, cO |
| Compound Name | (R)-(beta-D-Glucopyranosyloxy)(3-hydroxyphenyl)acetonitrile |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 311.101 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 311.101 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 311.29 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -1.128216181818182 |
| Inchi | InChI=1S/C14H17NO7/c15-5-9(7-2-1-3-8(17)4-7)21-14-13(20)12(19)11(18)10(6-16)22-14/h1-4,9-14,16-20H,6H2/t9-,10+,11+,12-,13+,14+/m0/s1 |
| Smiles | C1=CC(=CC(=C1)O)[C@H](C#N)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Amino acids and Peptides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Amino acid glycosides |
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