Heterodendrin
PubChem CID: 181804
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| Compound Synonyms | Heterodendrin, 66465-22-3, (2S)-3-methyl-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanenitrile, C08332, (2S)-3-methyl-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-butanenitrile, (S)-3-Methyl-2-(((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)butanenitrile, AC1L49PH, (2S)-3-methyl-2-((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxybutanenitrile, (2S)-3-methyl-2-((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl)oxy-butanenitrile, CHEBI:5687, DTXSID701317619, NS00094434, Q27106861 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 123.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Cyanogenic glycosides |
| Deep Smiles | OC[C@H]O[C@@H]O[C@@H]CC)C))C#N))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 18.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | C1CCOCC1 |
| Classyfire Subclass | Carbohydrates and carbohydrate conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 314.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (2S)-3-methyl-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanenitrile |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | -0.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C11H19NO6 |
| Scaffold Graph Node Bond Level | C1CCOCC1 |
| Inchi Key | CQWWASNOGSDPRL-MPVQUNCYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | heterodendrin |
| Esol Class | Very soluble |
| Functional Groups | CC#N, CO, CO[C@@H](C)OC |
| Compound Name | Heterodendrin |
| Exact Mass | 261.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 261.121 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 261.269 |
| 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 |
| Inchi | InChI=1S/C11H19NO6/c1-5(2)6(3-12)17-11-10(16)9(15)8(14)7(4-13)18-11/h5-11,13-16H,4H2,1-2H3/t6-,7-,8-,9+,10-,11-/m1/s1 |
| Smiles | CC(C)[C@@H](C#N)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O |
| Np Classifier Biosynthetic Pathway | Amino acids and Peptides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Amino acid glycosides |
- 1. Outgoing r'ship
FOUND_INto/from Juglans Regia (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/10616967