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Glucoraphanin(1-)

PubChem CID: 9548633

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Compound Synonyms glucoraphanin(1-), 4-(methylsulfinyl)butyl-glucosinolate, Q27106767
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 239.0
Hydrogen Bond Donor Count 4.0
Pfizer 3 75 Rule True
Scaffold Graph Level C1CCCCC1
Np Classifier Class Glucosinolates
Deep Smiles OC[C@H]O[C@@H]S/C=N/OS=O)=O)[O-]))))/CCCCS=O)C))))))))[C@@H][C@H][C@@H]6O))O))O
Heavy Atom Count 26.0
Classyfire Class Organooxygen compounds
Description Isolated from radish (Raphanus sativus) and Brassica species seeds or tops. Glucoraphanin is found in many foods, some of which are broccoli, white cabbage, cauliflower, and chinese cabbage.
Scaffold Graph Node Level C1CCOCC1
Classyfire Subclass Carbohydrates and carbohydrate conjugates
Isotope Atom Count 0.0
Molecular Complexity 579.0
Database Name cmaup_ingredients;fooddb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 5.0
Iupac Name [(E)-[5-methylsulfinyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpentylidene]amino] sulfate
Prediction Hob 0.0
Veber Rule False
Classyfire Superclass Organic oxygen compounds
Xlogp -2.1
Gsk 4 400 Rule False
Molecular Formula C12H22NO10S3-
Scaffold Graph Node Bond Level C1CCOCC1
Prediction Swissadme 0.0
Inchi Key GMMLNKINDDUDCF-RFOBZYEESA-M
Silicos It Class Soluble
Fcsp3 0.9166666666666666
Logs -0.54
Rotatable Bond Count 9.0
Logd -1.719
Synonyms 4-(Methylsulfinyl)butyl glucosinolate, 4-Methylsulfinylbutyl glucosinolate, Glucoraphanin, glucoraphanin
Esol Class Very soluble
Functional Groups C/C(=NOS(=O)(=O)[O-])S[C@@H](C)OC, CO, CS(C)=O
Compound Name Glucoraphanin(1-)
Prediction Hob Swissadme 0.0
Exact Mass 436.041
Formal Charge -1.0
Monoisotopic Mass 436.041
Hydrogen Bond Acceptor Count 13.0
Molecular Weight 436.5
Gi Absorption False
Covalent Unit Count 1.0
Total Atom Stereocenter Count 6.0
Total Bond Stereocenter Count 1.0
Lipinski Rule Of 5 True
Esol -0.5822372000000012
Inchi InChI=1S/C12H23NO10S3/c1-25(18)5-3-2-4-8(13-23-26(19,20)21)24-12-11(17)10(16)9(15)7(6-14)22-12/h7,9-12,14-17H,2-6H2,1H3,(H,19,20,21)/p-1/b13-8+/t7-,9-,10+,11-,12+,25?/m1/s1
Smiles CS(=O)CCCC/C(=N\OS(=O)(=O)[O-])/S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
Nring 1.0
Np Classifier Biosynthetic Pathway Amino acids and Peptides
Defined Bond Stereocenter Count 1.0
Egan Rule False
Np Classifier Superclass Amino acid glycosides

  • 1. Outgoing r'ship FOUND_IN to/from Acmella Oleracea (Plant) Rel Props:Reference:
  • 2. Outgoing r'ship FOUND_IN to/from Brassica Alba (Plant) Rel Props:Reference:
  • 3. Outgoing r'ship FOUND_IN to/from Brassica Campestris (Plant) Rel Props:Reference:
  • 4. Outgoing r'ship FOUND_IN to/from Brassica Carinata (Plant) Rel Props:Reference:
  • 5. Outgoing r'ship FOUND_IN to/from Brassica Integrifolia (Plant) Rel Props:Reference:
  • 6. Outgoing r'ship FOUND_IN to/from Brassica Juncea (Plant) Rel Props:Reference:
  • 7. Outgoing r'ship FOUND_IN to/from Brassica Napus (Plant) Rel Props:Reference:
  • 8. Outgoing r'ship FOUND_IN to/from Brassica Nigra (Plant) Rel Props:Reference:
  • 9. Outgoing r'ship FOUND_IN to/from Brassica Oleracea (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all
  • 10. Outgoing r'ship FOUND_IN to/from Brassica Rapa (Plant) Rel Props:Source_db:fooddb_chem_all
  • 11. Outgoing r'ship FOUND_IN to/from Brassica Rutabaga (Plant) Rel Props:Reference:
  • 12. Outgoing r'ship FOUND_IN to/from Brassica Varigiata (Plant) Rel Props:Reference:
  • 13. Outgoing r'ship FOUND_IN to/from Buxus Microphylla (Plant) Rel Props:Reference:
  • 14. Outgoing r'ship FOUND_IN to/from Caragana Sinica (Plant) Rel Props:Reference:
  • 15. Outgoing r'ship FOUND_IN to/from Coriaria Sinica (Plant) Rel Props:Reference:
  • 16. Outgoing r'ship FOUND_IN to/from Crocus Sativus (Plant) Rel Props:Reference:
  • 17. Outgoing r'ship FOUND_IN to/from Cucumis Sativus (Plant) Rel Props:Reference:
  • 18. Outgoing r'ship FOUND_IN to/from Daucus Sativus (Plant) Rel Props:Reference:
  • 19. Outgoing r'ship FOUND_IN to/from Ephedra Altissima (Plant) Rel Props:Reference:
  • 20. Outgoing r'ship FOUND_IN to/from Ephedra Aphylla (Plant) Rel Props:Reference:
  • 21. Outgoing r'ship FOUND_IN to/from Ephedra Distachya (Plant) Rel Props:Reference:
  • 22. Outgoing r'ship FOUND_IN to/from Ephedra Equisetina (Plant) Rel Props:Reference:
  • 23. Outgoing r'ship FOUND_IN to/from Ephedra Gerardiana (Plant) Rel Props:Reference:
  • 24. Outgoing r'ship FOUND_IN to/from Ephedra Herba (Plant) Rel Props:Reference:
  • 25. Outgoing r'ship FOUND_IN to/from Ephedra Intermedia (Plant) Rel Props:Reference:
  • 26. Outgoing r'ship FOUND_IN to/from Ephedra Lepidosperma (Plant) Rel Props:Reference:
  • 27. Outgoing r'ship FOUND_IN to/from Ephedra Likiangensis (Plant) Rel Props:Reference:
  • 28. Outgoing r'ship FOUND_IN to/from Ephedra Lomatolepis (Plant) Rel Props:Reference:
  • 29. Outgoing r'ship FOUND_IN to/from Ephedra Major (Plant) Rel Props:Reference:
  • 30. Outgoing r'ship FOUND_IN to/from Ephedra Minuta (Plant) Rel Props:Reference:
  • 31. Outgoing r'ship FOUND_IN to/from Ephedra Monosperma (Plant) Rel Props:Reference:
  • 32. Outgoing r'ship FOUND_IN to/from Ephedra Procera (Plant) Rel Props:Reference:
  • 33. Outgoing r'ship FOUND_IN to/from Ephedra Przewalskii (Plant) Rel Props:Reference:
  • 34. Outgoing r'ship FOUND_IN to/from Ephedra Regeliana (Plant) Rel Props:Reference:
  • 35. Outgoing r'ship FOUND_IN to/from Ephedra Saxatilis (Plant) Rel Props:Reference:
  • 36. Outgoing r'ship FOUND_IN to/from Ephedra Sinica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 37. Outgoing r'ship FOUND_IN to/from Eruca Vesicaria (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/10230637
  • 38. Outgoing r'ship FOUND_IN to/from Lathyrus Sativus (Plant) Rel Props:Reference:
  • 39. Outgoing r'ship FOUND_IN to/from Neptunia Oleracea (Plant) Rel Props:Reference:
  • 40. Outgoing r'ship FOUND_IN to/from Portulaca Oleracea (Plant) Rel Props:Reference:
  • 41. Outgoing r'ship FOUND_IN to/from Radermachera Sinica (Plant) Rel Props:Reference:
  • 42. Outgoing r'ship FOUND_IN to/from Raphanus Caudatus (Plant) Rel Props:Reference:
  • 43. Outgoing r'ship FOUND_IN to/from Raphanus Raphanistrum (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729
  • 44. Outgoing r'ship FOUND_IN to/from Raphanus Sativus (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all
  • 45. Outgoing r'ship FOUND_IN to/from Salvia Sinica (Plant) Rel Props:Reference:
  • 46. Outgoing r'ship FOUND_IN to/from Spilanthes Oleracea (Plant) Rel Props:Reference:
  • 47. Outgoing r'ship FOUND_IN to/from Spinacia Oleracea (Plant) Rel Props:Reference:
  • 48. Outgoing r'ship FOUND_IN to/from Stephania Sinica (Plant) Rel Props:Reference:
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