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Sulforaphane

PubChem CID: 5350

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Compound Synonyms sulforaphane, 4478-93-7, DL-Sulforaphane, 1-Isothiocyanato-4-(methylsulfinyl)butane, D,L-Sulforaphane, Sulforafan, 1-isothiocyanato-4-methylsulfinylbutane, Sulphoraphane, 1-Isothiocyanato-4-(methylsulfinyl)-butane, Butane, 1-isothiocyanato-4-(methylsulfinyl)-, sulforaphane, (R)-, CCRIS 7221, CHEBI:47807, 4-Methylsulfinylbutyl isothiocyanate, (+/-)-sulforaphane, 4-(Methylsulfinyl)Butyl Isothiocyanate, DTXSID8036732, 41684WL1GL, 4-isothiocyanatobutyl methyl sulfoxide, NSC 749790, NSC-749790, 1-isothiocyanato-4-methylsulfinyl-butane, (S)-1-Isothiocyanato-4-(methylsulfinyl)butane, R,S-Sulforaphane, SFN, SULFORAPHANE [MI], SULFORAPHANE [WHO-DD], Sulfaforaphane, Sulforathane, UNII-41684WL1GL, 4-methylsulfoxybutylisothiocyanate, MFCD00198068, Sulforaphane Racemate, 1-isothiocyanato-4-methylsulphinylbutane, SULFORAPHANE [INCI], BUTANE, 1-ISOTHIOCYANATO-4-((R)-METHYLSULFINYL)-, CHEMBL48802, SCHEMBL105202, GTPL6569, DTXCID6016732, SULFORAPHANE, (+/-)-, GLXC-10959, HMS3746M17, BCP31547, 4-Methylsulfinyl butyl isothiocyanate, BDBM50073654, MFCD09039283, NSC749790, s5771, AKOS006282481, CS-7809, FS27960, 4-(Methylsulfinyl)-butyl isothiocyanate, SULFORAPHANE (+/-)-FORM [MI], AC-34421, DA-62944, HY-13755, 1-Isothiocyanato-4-(methylsulfinyl)butane #, U0142, F17072, Q424489, DL-Sulforaphane, >=90% (HPLC), synthetic, liquid, BRD-A58955223-001-02-0, BRD-A58955223-001-03-8, ISOTHIOCYANIC ACID, 4-(METHYLSULFINYL)BUTYL ESTER, Z1198151975, (R)-Sulforaphane, (-)-Sulforaphane, 4-Methylsulfinylbutyl isothiocyanate, 1-Isothiocyanato-4-(methylsulfinyl)-butane, 4-Methylsulfinylbutyl isothiocyanate, 878-934-0
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 80.7
Hydrogen Bond Donor Count 0.0
Pfizer 3 75 Rule False
Deep Smiles S=C=NCCCCS=O)C
Heavy Atom Count 10.0
Classyfire Class Sulfoxides
Description Present in brassicas. Potential nutriceutical. (R)-Sulforaphane is found in brassicas.
Isotope Atom Count 0.0
Molecular Complexity 152.0
Database Name cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Uniprot Id P47199, Q64669, P00184, n.a., P15559, Q60795, P30561, Q16236, P27338, P21397, Q14145, P14174, Q9Z2X8, P29477, Q06124, P18031, P00533, P54292, O14867
Iupac Name 1-isothiocyanato-4-methylsulfinylbutane
Prediction Hob 1.0
Class Sulfoxides
Veber Rule True
Classyfire Superclass Organosulfur compounds
Target Id NPT152, NPT1250, NPT285
Xlogp 1.4
Superclass Organosulfur compounds
Gsk 4 400 Rule True
Molecular Formula C6H11NOS2
Prediction Swissadme 1.0
Inchi Key SUVMJBTUFCVSAD-UHFFFAOYSA-N
Silicos It Class Soluble
Fcsp3 0.8333333333333334
Logs 0.117
Rotatable Bond Count 5.0
State Solid
Logd -0.433
Synonyms 1-Isothiocyanato-4-(methylsulfinyl)-butane, 1-Isothiocyanato-4-(methylsulfinyl)butane, 4-(Methylsulfinyl)butyl isothiocyanate, 4-Methylsulfinyl butyl isothiocyanate, DL-Sulforaphane, SFN, Sulforafan, Sulforaphane, Sulforathane, Sulphorafan, Sulphoraphane, (R)-Sulphoraphane, 1-Isothiocyanato-4-methylsulphinylbutane, Methylsulfoxybutylisothiocyanate, 4-Methylsulphinylbutyl glucosinolate, sulforaphan, sulforaphane
Substituent Name Sulfoxide, Isothiocyanate, Organic 1,3-dipolar compound, Propargyl-type 1,3-dipolar organic compound, Sulfinyl compound, Hydrocarbon derivative, Organonitrogen compound, Aliphatic acyclic compound
Esol Class Very soluble
Functional Groups CN=C=S, CS(C)=O
Compound Name Sulforaphane
Kingdom Organic compounds
Prediction Hob Swissadme 1.0
Exact Mass 177.028
Formal Charge 0.0
Monoisotopic Mass 177.028
Hydrogen Bond Acceptor Count 4.0
Molecular Weight 177.3
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 1.0
Total Bond Stereocenter Count 0.0
Molecular Framework Aliphatic acyclic compounds
Lipinski Rule Of 5 True
Esol -1.4975227999999998
Inchi InChI=1S/C6H11NOS2/c1-10(8)5-3-2-4-7-6-9/h2-5H2,1H3
Smiles CS(=O)CCCCN=C=S
Nring 0.0
Defined Bond Stereocenter Count 0.0
Egan Rule True
Taxonomy Direct Parent Sulfoxides

  • 1. Outgoing r'ship FOUND_IN to/from Acmella Oleracea (Plant) Rel Props:Reference:
  • 2. Outgoing r'ship FOUND_IN to/from Alangium Kurzii (Plant) Rel Props:Reference:
  • 3. Outgoing r'ship FOUND_IN to/from Brassica Alba (Plant) Rel Props:Reference:
  • 4. Outgoing r'ship FOUND_IN to/from Brassica Campestris (Plant) Rel Props:Reference:
  • 5. Outgoing r'ship FOUND_IN to/from Brassica Carinata (Plant) Rel Props:Reference:
  • 6. Outgoing r'ship FOUND_IN to/from Brassica Integrifolia (Plant) Rel Props:Reference:
  • 7. Outgoing r'ship FOUND_IN to/from Brassica Juncea (Plant) Rel Props:Reference:
  • 8. Outgoing r'ship FOUND_IN to/from Brassica Napus (Plant) Rel Props:Reference:
  • 9. Outgoing r'ship FOUND_IN to/from Brassica Nigra (Plant) Rel Props:Reference:
  • 10. Outgoing r'ship FOUND_IN to/from Brassica Oleracea (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all
  • 11. Outgoing r'ship FOUND_IN to/from Brassica Rapa (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/12549763
  • 12. Outgoing r'ship FOUND_IN to/from Brassica Rutabaga (Plant) Rel Props:Reference:
  • 13. Outgoing r'ship FOUND_IN to/from Brassica Varigiata (Plant) Rel Props:Reference:
  • 14. Outgoing r'ship FOUND_IN to/from Casearia Esculenta (Plant) Rel Props:Reference:
  • 15. Outgoing r'ship FOUND_IN to/from Casearia Graveolens (Plant) Rel Props:Reference:
  • 16. Outgoing r'ship FOUND_IN to/from Casearia Grewiaefolia (Plant) Rel Props:Reference:
  • 17. Outgoing r'ship FOUND_IN to/from Casearia Membranacea (Plant) Rel Props:Reference:
  • 18. Outgoing r'ship FOUND_IN to/from Casearia Ovata (Plant) Rel Props:Reference:
  • 19. Outgoing r'ship FOUND_IN to/from Casearia Sylvestris (Plant) Rel Props:Reference:
  • 20. Outgoing r'ship FOUND_IN to/from Casearia Tomentosa (Plant) Rel Props:Reference:
  • 21. Outgoing r'ship FOUND_IN to/from Casearia Vareca (Plant) Rel Props:Reference:
  • 22. Outgoing r'ship FOUND_IN to/from Codonopsis Canescens (Plant) Rel Props:Reference:
  • 23. Outgoing r'ship FOUND_IN to/from Codonopsis Clematidea (Plant) Rel Props:Reference:
  • 24. Outgoing r'ship FOUND_IN to/from Codonopsis Cordifolioidea (Plant) Rel Props:Reference:
  • 25. Outgoing r'ship FOUND_IN to/from Codonopsis Ovata (Plant) Rel Props:Reference:
  • 26. Outgoing r'ship FOUND_IN to/from Codonopsis Pilosula (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 27. Outgoing r'ship FOUND_IN to/from Codonopsis Radix (Plant) Rel Props:Reference:
  • 28. Outgoing r'ship FOUND_IN to/from Codonopsis Rotundifolia (Plant) Rel Props:Reference:
  • 29. Outgoing r'ship FOUND_IN to/from Codonopsis Subglobosa (Plant) Rel Props:Reference:
  • 30. Outgoing r'ship FOUND_IN to/from Crocus Sativus (Plant) Rel Props:Reference:
  • 31. Outgoing r'ship FOUND_IN to/from Cucumis Sativus (Plant) Rel Props:Reference:
  • 32. Outgoing r'ship FOUND_IN to/from Daucus Sativus (Plant) Rel Props:Reference:
  • 33. Outgoing r'ship FOUND_IN to/from Dehaasia Kurzii (Plant) Rel Props:Reference:
  • 34. Outgoing r'ship FOUND_IN to/from Draba Setosa (Plant) Rel Props:Reference:
  • 35. Outgoing r'ship FOUND_IN to/from Draba Tibetica (Plant) Rel Props:Reference:
  • 36. Outgoing r'ship FOUND_IN to/from Eruca Vesicaria (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/10230637
  • 37. Outgoing r'ship FOUND_IN to/from Hydnocarpus Kurzii (Plant) Rel Props:Reference:
  • 38. Outgoing r'ship FOUND_IN to/from Larix Laricina (Plant) Rel Props:Reference:
  • 39. Outgoing r'ship FOUND_IN to/from Lathyrus Sativus (Plant) Rel Props:Reference:
  • 40. Outgoing r'ship FOUND_IN to/from Lepidium Apetalum (Plant) Rel Props:Reference:
  • 41. Outgoing r'ship FOUND_IN to/from Lepidium Campestre (Plant) Rel Props:Reference:
  • 42. Outgoing r'ship FOUND_IN to/from Lepidium Didymum (Plant) Rel Props:Reference:
  • 43. Outgoing r'ship FOUND_IN to/from Lepidium Draba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 44. Outgoing r'ship FOUND_IN to/from Lepidium Graminifolium (Plant) Rel Props:Reference:
  • 45. Outgoing r'ship FOUND_IN to/from Lepidium Latifolium (Plant) Rel Props:Reference:
  • 46. Outgoing r'ship FOUND_IN to/from Lepidium Ruderale (Plant) Rel Props:Reference:
  • 47. Outgoing r'ship FOUND_IN to/from Lepidium Sativum (Plant) Rel Props:Reference:
  • 48. Outgoing r'ship FOUND_IN to/from Lepidium Virginicum (Plant) Rel Props:Reference:
  • 49. Outgoing r'ship FOUND_IN to/from Ludwigia Peruviana (Plant) Rel Props:Reference:
  • 50. Outgoing r'ship FOUND_IN to/from Neptunia Oleracea (Plant) Rel Props:Reference:
  • 51. Outgoing r'ship FOUND_IN to/from Physalis Alkekengi (Plant) Rel Props:Reference:
  • 52. Outgoing r'ship FOUND_IN to/from Physalis Angulata (Plant) Rel Props:Reference:
  • 53. Outgoing r'ship FOUND_IN to/from Physalis Edulis (Plant) Rel Props:Reference:
  • 54. Outgoing r'ship FOUND_IN to/from Physalis Indica (Plant) Rel Props:Reference:
  • 55. Outgoing r'ship FOUND_IN to/from Physalis Ixocarpa (Plant) Rel Props:Reference:
  • 56. Outgoing r'ship FOUND_IN to/from Physalis Longifolia (Plant) Rel Props:Reference:
  • 57. Outgoing r'ship FOUND_IN to/from Physalis Micrantha (Plant) Rel Props:Reference:
  • 58. Outgoing r'ship FOUND_IN to/from Physalis Minima (Plant) Rel Props:Reference:
  • 59. Outgoing r'ship FOUND_IN to/from Physalis Peruviana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 60. Outgoing r'ship FOUND_IN to/from Physalis Philadelphica (Plant) Rel Props:Reference:
  • 61. Outgoing r'ship FOUND_IN to/from Physalis Pubescens (Plant) Rel Props:Reference:
  • 62. Outgoing r'ship FOUND_IN to/from Physalis Solanaceus (Plant) Rel Props:Reference:
  • 63. Outgoing r'ship FOUND_IN to/from Physalis Sordida (Plant) Rel Props:Reference:
  • 64. Outgoing r'ship FOUND_IN to/from Portulaca Oleracea (Plant) Rel Props:Reference:
  • 65. Outgoing r'ship FOUND_IN to/from Raphanus Caudatus (Plant) Rel Props:Reference:
  • 66. Outgoing r'ship FOUND_IN to/from Raphanus Raphanistrum (Plant) Rel Props:Reference:
  • 67. Outgoing r'ship FOUND_IN to/from Raphanus Sativus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 68. Outgoing r'ship FOUND_IN to/from Scilla Peruviana (Plant) Rel Props:Reference:
  • 69. Outgoing r'ship FOUND_IN to/from Semecarpus Kurzii (Plant) Rel Props:Reference:
  • 70. Outgoing r'ship FOUND_IN to/from Semicarpus Kurzii (Plant) Rel Props:Reference:
  • 71. Outgoing r'ship FOUND_IN to/from Solanum Kurzii (Plant) Rel Props:Reference:
  • 72. Outgoing r'ship FOUND_IN to/from Spilanthes Oleracea (Plant) Rel Props:Reference:
  • 73. Outgoing r'ship FOUND_IN to/from Spinacia Oleracea (Plant) Rel Props:Reference:
  • 74. Outgoing r'ship FOUND_IN to/from Thevetia Peruviana (Plant) Rel Props:Reference:
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