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Alpha-Tocotrienol

PubChem CID: 5282347

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Compound Synonyms alpha-Tocotrienol, 58864-81-6, D-alpha-Tocotrienol, zeta1-Tocopherol, (R)-alpha-Tocotrienol, D-, A-Tocotrienol, (2R,3'E,7'E)-alpha-Tocotrienol, alpha-Tocotrienol [MI], 1721-51-3, Tocotrienol, alpha, UNII-B6LXL1832Y, .alpha.-Tocotrienol, (2R)-2,5,7,8-tetramethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-ol, CHEBI:33270, (2R)-2,5,7,8-tetramethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]chroman-6-ol, D-ALPHA TOCOTRIENOL, D-.ALPHA.-TOCOTRIENOL, B6LXL1832Y, (R)-.ALPHA.-TOCOTRIENOL, .ALPHA.-TOCOTRIENOL [MI], DTXSID901019976, ALPHA-TOCOTRIENOL [WHO-DD], (R)-a-Tocotrienol, VITAMIN E (ALPHA-TOCOTRIENOL), (2R)-2,5,7,8-Tetramethyl-2-((3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl)chroman-6-ol, 2H-1-Benzopyran-6-ol, 3,4-dihydro-2,5,7,8-tetramethyl-2-((3E,7E)-4,8,12-trimethyl-3,7,11-tridecatrienyl)-, (2R)-, 2H-1-Benzopyran-6-ol, 3,4-dihydro-2,5,7,8-tetramethyl-2-(4,8,12-trimethyl-3,7,11-tridecatrienyl)-, (R-(E,E))-, (2R,3'E,7'E)-.ALPHA.-TOCOTRIENOL, 2R,5,7,8-tetramethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]-3,4-dihydro-2H-chromen-6-ol, D-a-Tocotrienol (Rice) (>75%), (2R)-2,5,7,8-tetramethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]-3,4-dihydro-2H-chromen-6-ol, alpha -Tocotrienol, (2R)-2,5,7,8-Tetramethyl-2-((3E,7E)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl)-3,4-dihydro-2H-1-benzopyran-6-ol, (2R)-2,5,7,8-tetramethyl-2-((3E,7E)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl)-3,4-dihydro-2H-chromen-6-ol, (2R)-2,5,7,8-tetramethyl-2-((3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl)-3,4-dihydrochromen-6-ol, (2R)-2,5,7,8-tetramethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]-3,4-dihydro-2H-1-benzopyran-6-ol, 2H-1-Benzopyran-6-ol, 3,4-dihydro-2,5,7,8-tetramethyl-2-(4,8,12-trimethyl-3,7,11-tridecatrienyl)-, [R-(E,E)]-, 2H-1-benzopyran-6-ol, 3,4-dihydro-2,5,7,8-tetramethyl-2-[(3E,7E)-4,8,12-trimethyl-3,7,11-tridecatrienyl]-, (2R)-, 2R,5,7,8-tetramethyl-2-((3E,7E)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl)-3,4-dihydro-2H-chromen-6-ol, MFCD11045308, delta-alpha-tocotrienol, SCHEMBL242672, CHEMBL120276, Tocotrienol, 5,7,8-trimethyl, SCHEMBL16430461, CHEBI:33235, DTXCID101477835, HMS3650C04, LMPR02020054, alpha-Tocotrienol, analytical standard, AKOS027326801, HY-129459R, NCGC00253538-02, AS-78670, DA-68906, FT138156, HY-129459, CS-0105636, NS00125196, D-alpha-Tocotrienol, analytical reference material, Q171833, SR-01000946263, SR-01000946263-1, (2R)-3,4-Dihydro-2,5,7,8-tetramethyl-2-[(3E,7E)-4,8,12-trimethyl-3,7,11-tridecatrien-1-yl]-2H-1-benzopyran-6-ol, 2H-1-Benzopyran-6-ol, 3,4-dihydro-2,5,7,8-tetramethyl-2-[(3E,7E)-4,8,12-trimethyl-3,7,11-tridecatrienyl]-, (2R)- (9CI), 807-459-3
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 29.5
Hydrogen Bond Donor Count 1.0
Pfizer 3 75 Rule False
Scaffold Graph Level C1CCC2CCCCC2C1
Np Classifier Class Prenyl quinone meroterpenoids
Deep Smiles C/C=CCC[C@]C)CCccO6)cC)ccc6C))O))C)))))))))))/CC/C=C/CCC=CC)C)))))C
Heavy Atom Count 31.0
Classyfire Class Prenol lipids
Scaffold Graph Node Level C1CCC2OCCCC2C1
Classyfire Subclass Quinone and hydroquinone lipids
Isotope Atom Count 0.0
Molecular Complexity 654.0
Database Name cmaup_ingredients;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 1.0
Uniprot Id n.a.
Iupac Name (2R)-2,5,7,8-tetramethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-ol
Prediction Hob 0.0
Class Prenol lipids
Veber Rule True
Classyfire Superclass Lipids and lipid-like molecules
Xlogp 9.3
Superclass Lipids and lipid-like molecules
Subclass Quinone and hydroquinone lipids
Gsk 4 400 Rule False
Molecular Formula C29H44O2
Scaffold Graph Node Bond Level c1ccc2c(c1)CCCO2
Prediction Swissadme 0.0
Inchi Key RZFHLOLGZPDCHJ-XZXLULOTSA-N
Silicos It Class Soluble
Fcsp3 0.5862068965517241
Logs -2.044
Rotatable Bond Count 9.0
State Solid
Logd 0.972
Synonyms (2R)-2,5,7,8-Tetramethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]-3,4-dihydro-2H-1-benzopyran-6-ol, zeta1-Tocopherol, Ζ1-tocopherol, a-Tocotrienol, Α-tocotrienol, (2R,3'e,7'e)-alpha-Tocotrienol, (R)-alpha-Tocotrienol, Tocotrienol, alpha, (2R,3'e,7'e)-Α-tocotrienol, (2R,3’E,7’e)-α-tocotrienol, (R)-Α-tocotrienol, 5,7,8-Trimethyltocotrienol, alpha-Tocotrienol, alpha-tocotrienol, α-tocotrienol
Esol Class Very soluble
Functional Groups C/C=C(/C)C, CC=C(C)C, cO, cOC
Compound Name Alpha-Tocotrienol
Kingdom Organic compounds
Prediction Hob Swissadme 0.0
Exact Mass 424.334
Formal Charge 0.0
Monoisotopic Mass 424.334
Hydrogen Bond Acceptor Count 2.0
Molecular Weight 424.7
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 1.0
Total Bond Stereocenter Count 2.0
Molecular Framework Aromatic heteropolycyclic compounds
Lipinski Rule Of 5 True
Esol -7.887473606451614
Inchi InChI=1S/C29H44O2/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29/h12,14,16,30H,9-11,13,15,17-19H2,1-8H3/b21-14+,22-16+/t29-/m1/s1
Smiles CC1=C(C2=C(CC[C@@](O2)(C)CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)C(=C1O)C)C
Nring 1.0
Np Classifier Biosynthetic Pathway Terpenoids
Defined Bond Stereocenter Count 2.0
Egan Rule False
Taxonomy Direct Parent Tocotrienols
Np Classifier Superclass Meroterpenoids

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  • 43. Outgoing r'ship FOUND_IN to/from Phyllocephalum Indicum (Plant) Rel Props:Reference:
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  • 50. Outgoing r'ship FOUND_IN to/from Sesamum Indicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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  • 53. Outgoing r'ship FOUND_IN to/from Seseli Indicum (Plant) Rel Props:Reference:
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  • 55. Outgoing r'ship FOUND_IN to/from Solanum Indicum (Plant) Rel Props:Reference:
  • 56. Outgoing r'ship FOUND_IN to/from Sonchus Arvensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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  • 61. Outgoing r'ship FOUND_IN to/from Sonchus Oleraceus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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  • 63. Outgoing r'ship FOUND_IN to/from Sonchus Wightianus (Plant) Rel Props:Reference:
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  • 65. Outgoing r'ship FOUND_IN to/from Streblus Asper (Plant) Rel Props:Reference:
  • 66. Outgoing r'ship FOUND_IN to/from Tiaridium Indicum (Plant) Rel Props:Reference:
  • 67. Outgoing r'ship FOUND_IN to/from Torilis Arvensis (Plant) Rel Props:Reference:
  • 68. Outgoing r'ship FOUND_IN to/from Trichodesma Indicum (Plant) Rel Props:Reference:
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  • 70. Outgoing r'ship FOUND_IN to/from Veronica Arvensis (Plant) Rel Props:Reference:
  • 71. Outgoing r'ship FOUND_IN to/from Vitis Adnata (Plant) Rel Props:Reference:
  • 72. Outgoing r'ship FOUND_IN to/from Vitis Amurensis (Plant) Rel Props:Reference:
  • 73. Outgoing r'ship FOUND_IN to/from Vitis Araneosus (Plant) Rel Props:Reference:
  • 74. Outgoing r'ship FOUND_IN to/from Vitis Betulifolia (Plant) Rel Props:Reference:
  • 75. Outgoing r'ship FOUND_IN to/from Vitis Bifurcate (Plant) Rel Props:Reference:
  • 76. Outgoing r'ship FOUND_IN to/from Vitis Carnosa (Plant) Rel Props:Reference:
  • 77. Outgoing r'ship FOUND_IN to/from Vitis Coignetiae (Plant) Rel Props:Reference:
  • 78. Outgoing r'ship FOUND_IN to/from Vitis Heyneana (Plant) Rel Props:Reference:
  • 79. Outgoing r'ship FOUND_IN to/from Vitis Indica (Plant) Rel Props:Reference:
  • 80. Outgoing r'ship FOUND_IN to/from Vitis Labrusca (Plant) Rel Props:Reference:
  • 81. Outgoing r'ship FOUND_IN to/from Vitis Lanata (Plant) Rel Props:Reference:
  • 82. Outgoing r'ship FOUND_IN to/from Vitis Latifolia (Plant) Rel Props:Reference:
  • 83. Outgoing r'ship FOUND_IN to/from Vitis Pallida (Plant) Rel Props:Reference:
  • 84. Outgoing r'ship FOUND_IN to/from Vitis Pedata (Plant) Rel Props:Reference:
  • 85. Outgoing r'ship FOUND_IN to/from Vitis Planicaulis (Plant) Rel Props:Reference:
  • 86. Outgoing r'ship FOUND_IN to/from Vitis Quadrangularis (Plant) Rel Props:Reference:
  • 87. Outgoing r'ship FOUND_IN to/from Vitis Repens (Plant) Rel Props:Reference:
  • 88. Outgoing r'ship FOUND_IN to/from Vitis Rugosa (Plant) Rel Props:Reference:
  • 89. Outgoing r'ship FOUND_IN to/from Vitis Setosa (Plant) Rel Props:Reference:
  • 90. Outgoing r'ship FOUND_IN to/from Vitis Silvestris (Plant) Rel Props:Reference:
  • 91. Outgoing r'ship FOUND_IN to/from Vitis Tomentosa (Plant) Rel Props:Reference:
  • 92. Outgoing r'ship FOUND_IN to/from Vitis Trifolia (Plant) Rel Props:Reference:
  • 93. Outgoing r'ship FOUND_IN to/from Vitis Vinifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 94. Outgoing r'ship FOUND_IN to/from Vitis Vulpina (Plant) Rel Props:Reference:
  • 95. Outgoing r'ship FOUND_IN to/from Xanthium Indicum (Plant) Rel Props:Reference:
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