Benzeneacetonitrile, alpha-((6-O-alpha-L-arabinopyranosyl-beta-D-glucopyranosyl)oxy)-, (R)-
PubChem CID: 6451290
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| Compound Synonyms | UNII-CQU61CXY3D, CQU61CXY3D, Benzeneacetonitrile, alpha-((6-O-alpha-L-arabinopyranosyl-beta-D-glucopyranosyl)oxy)-, (R)-, (2R)-2-phenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyacetonitrile, 155-57-7, DTXSID70935113 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 182.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CCC2CCCC(CCC3CCCCC3)C2)CC1 |
| Np Classifier Class | Aminoacids |
| Deep Smiles | N#C[C@@H]cccccc6))))))O[C@H]O[C@H]CO[C@@H]OC[C@@H][C@@H][C@H]6O))O))O)))))))[C@H][C@@H][C@H]6O))O))O |
| Heavy Atom Count | 30.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | C1CCC(COC2CCCC(COC3CCCCO3)O2)CC1 |
| Classyfire Subclass | Carbohydrates and carbohydrate conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 593.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (2R)-2-phenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyacetonitrile |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | -2.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C19H25NO10 |
| Scaffold Graph Node Bond Level | c1ccc(COC2CCCC(COC3CCCCO3)O2)cc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YYYCJNDALLBNEG-YQCIQBACSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.631578947368421 |
| Logs | -3.543 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.772 |
| Synonyms | vicianin |
| Esol Class | Very soluble |
| Functional Groups | CC#N, CO, CO[C@@H](C)OC |
| Compound Name | Benzeneacetonitrile, alpha-((6-O-alpha-L-arabinopyranosyl-beta-D-glucopyranosyl)oxy)-, (R)- |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 427.148 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 427.148 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 427.4 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Esol | -0.572417200000001 |
| Inchi | InChI=1S/C19H25NO10/c20-6-11(9-4-2-1-3-5-9)29-19-17(26)15(24)14(23)12(30-19)8-28-18-16(25)13(22)10(21)7-27-18/h1-5,10-19,21-26H,7-8H2/t10-,11-,12+,13-,14+,15-,16+,17+,18-,19-/m0/s1 |
| Smiles | C1[C@@H]([C@@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)O[C@@H](C#N)C3=CC=CC=C3)O)O)O)O)O)O |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Amino acids and Peptides, Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Small peptides |
- 1. Outgoing r'ship
FOUND_INto/from Gerbera Jamesonii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Kansuensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Uralensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Perilla Frutescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Triticum Aestivum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Vaccaria Hispanica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Vicia Sativa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Vitex Lucens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all