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Niazirin

PubChem CID: 129556

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Compound Synonyms niazirin, 4-(Rhamnosyloxy)phenylacetonitrile, 122001-32-5, Niazirine, 2-[4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]acetonitrile, 4-(alpha-L-Rhamnosyloxy)phenylacetonitrile, 4-((6-Deoxy-alpha-L-mannopyranosyl)oxy)benzeneacetonitrile, DTXSID60153465, Benzeneacetonitrile, 4-((6-deoxy-alpha-L-mannopyranosyl)oxy)-, 2-[4-(3,4,5-Trihydroxy-6-methyloxan-2-yl)oxyphenyl]acetonitrile, 4-((alpha-L-Rhamnosyloxy)benzyl)nitrile, 4-[(alpha-L-Rhamnosyloxy)benzyl]nitrile, 4-((6-Deoxy-I+--L-mannopyranosyl)oxy)benzeneacetonitrile, 4-[(6-Deoxy-alpha-L-mannopyranosyl)oxy]benzeneacetonitrile, 4-[(6-Deoxy-I+--L-mannopyranosyl)oxy]benzeneacetonitrile, CHEMBL446981, SCHEMBL4652379, DTXCID4075956, CHEBI:191636, HY-N9097, AKOS040762118, DA-76177, 4(alpha-l-rhamnosyloxy) phenylacetonitrile, CS-0158692, F94018, (4-((6-Deoxy-I+--L-mannopyranosyl)oxy)phenyl)acetonitrile, (4-((6-Deoxy-alpha-L-mannopyranosyl)oxy)phenyl)acetonitrile, 2-(4-(((2S,3R,4R,5R,6S)-3,4,5-Trihydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)phenyl)acetonitrile
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 103.0
Hydrogen Bond Donor Count 3.0
Pfizer 3 75 Rule True
Scaffold Graph Level C1CCC(CC2CCCCC2)CC1
Np Classifier Class Aminoacids
Deep Smiles N#CCcccccc6))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O
Heavy Atom Count 20.0
Classyfire Class Organooxygen compounds
Scaffold Graph Node Level C1CCC(OC2CCCCO2)CC1
Classyfire Subclass Carbohydrates and carbohydrate conjugates
Isotope Atom Count 0.0
Molecular Complexity 360.0
Database Name cmaup_ingredients;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 5.0
Iupac Name 2-[4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]acetonitrile
Prediction Hob 1.0
Class Organooxygen compounds
Veber Rule True
Classyfire Superclass Organic oxygen compounds
Xlogp 0.3
Superclass Organic oxygen compounds
Subclass Carbohydrates and carbohydrate conjugates
Gsk 4 400 Rule True
Molecular Formula C14H17NO5
Scaffold Graph Node Bond Level c1ccc(OC2CCCCO2)cc1
Prediction Swissadme 1.0
Inchi Key OBJREHLZEIEGDU-CNJBRALLSA-N
Silicos It Class Soluble
Fcsp3 0.5
Logs -2.426
Rotatable Bond Count 3.0
Logd 0.117
Synonyms 4-((6-Deoxy-alpha-L-mannopyranosyl)oxy)benzeneacetonitrile, 4-(alpha-L-Rhamnosyloxy)phenylacetonitrile, 4-(Rhamnosyloxy)phenylacetonitrile, 4-RMOPAN, 4-(Α-L-rhamnosyloxy)phenylacetonitrile, 4-[(6-Deoxy-alpha-L-mannopyranosyl)oxy]benzeneacetonitrile, 4-[(6-Deoxy-α-L-mannopyranosyl)oxy]benzeneacetonitrile, 4-[(alpha-L-Rhamnosyloxy)benzyl]nitrile, 4-[(Α-L-rhamnosyloxy)benzyl]nitrile, Niazirine, Niazirin, niazirin
Esol Class Very soluble
Functional Groups CC#N, CO, cO[C@@H](C)OC
Compound Name Niazirin
Kingdom Organic compounds
Prediction Hob Swissadme 1.0
Exact Mass 279.111
Formal Charge 0.0
Monoisotopic Mass 279.111
Hydrogen Bond Acceptor Count 6.0
Molecular Weight 279.29
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 5.0
Total Bond Stereocenter Count 0.0
Molecular Framework Aromatic heteromonocyclic compounds
Lipinski Rule Of 5 True
Esol -1.3625104
Inchi InChI=1S/C14H17NO5/c1-8-11(16)12(17)13(18)14(19-8)20-10-4-2-9(3-5-10)6-7-15/h2-5,8,11-14,16-18H,6H2,1H3/t8-,11-,12+,13+,14-/m0/s1
Smiles C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC=C(C=C2)CC#N)O)O)O
Nring 2.0
Np Classifier Biosynthetic Pathway Amino acids and Peptides, Shikimates and Phenylpropanoids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Taxonomy Direct Parent Phenolic glycosides
Np Classifier Superclass Small peptides

  • 1. Outgoing r'ship FOUND_IN to/from Daemonorops Draco (Plant) Rel Props:Source_db:npass_chem_all
  • 2. Outgoing r'ship FOUND_IN to/from Excoecaria Acerifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 3. Outgoing r'ship FOUND_IN to/from Garrya Laurifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 4. Outgoing r'ship FOUND_IN to/from Goupia Glabra (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 5. Outgoing r'ship FOUND_IN to/from Helipterum Gnaphaloides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 6. Outgoing r'ship FOUND_IN to/from Laggera Alata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 7. Outgoing r'ship FOUND_IN to/from Medinilla Magnifica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 8. Outgoing r'ship FOUND_IN to/from Mesua Ferrea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 9. Outgoing r'ship FOUND_IN to/from Monopteryx Uaucu (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 10. Outgoing r'ship FOUND_IN to/from Moringa Oleifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 11. Outgoing r'ship FOUND_IN to/from Moringa Pterygosperma (Plant) Rel Props:Reference:ISBN:9780387706375; ISBN:9789327275590
  • 12. Outgoing r'ship FOUND_IN to/from Onobrychis Bobrovii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 13. Outgoing r'ship FOUND_IN to/from Papaver Persicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 14. Outgoing r'ship FOUND_IN to/from Petteria Ramentacea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 15. Outgoing r'ship FOUND_IN to/from Senecio Cathcartensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 16. Outgoing r'ship FOUND_IN to/from Sequoia Sempervirens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 17. Outgoing r'ship FOUND_IN to/from Trifolium Strepens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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