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2,8-dimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]-3,4-dihydro-2H-1-benzopyran-6-ol

PubChem CID: 9854614

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Compound Synonyms SCHEMBL4648783, SCHEMBL4648790, CHEBI:166698, (2R)-2,8-Dimethyl-2-(4,8,12-trimethyltrideca-3,7,11-trienyl)-3,4-dihydrochromen-6-ol, 2,8-dimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]-3,4-dihydro-2H-1-benzopyran-6-ol, 2,8-dimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-ol
Topological Polar Surface Area 29.5
Hydrogen Bond Donor Count 1.0
Heavy Atom Count 29.0
Description Constituent of palm oil. Nutriceutical with anticancer props. and a positive influence on the blood lipid profile. d-Tocotrienol is found in many foods, some of which are fennel, caraway, coconut, and lichee.
Isotope Atom Count 0.0
Molecular Complexity 596.0
Database Name fooddb_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Iupac Name 2,8-dimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-ol
Nih Violation False
Class Prenol lipids
Xlogp 8.6
Superclass Lipids and lipid-like molecules
Is Pains False
Subclass Quinone and hydroquinone lipids
Molecular Formula C27H40O2
Inchi Key ODADKLYLWWCHNB-QRCIITMISA-N
Rotatable Bond Count 9.0
Synonyms (r)-delta-tocotrienol, 2,8-Dimethyl-2-(4,8,12-trimethyl-3,7,11-tridecatrienyl)-6-chromanol, 3,4-Dihydro-2,8-dimethyl-2-(4,8,12-trimethyl-3,7,11-tridecatrienyl)-2H-1-benzopyran-6-ol, 9CI, 8-Methyltocotrienol, delta-Tocotrienol, Tocotrienol, delta
Substituent Name Tocotrienol, Diterpenoid, 1-benzopyran, Benzopyran, Chromane, Nitrotoluene, M-cresol, Alkyl aryl ether, Benzenoid, Oxacycle, Organoheterocyclic compound, Ether, Hydrocarbon derivative, Organooxygen compound, Aromatic heteropolycyclic compound
Compound Name 2,8-dimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]-3,4-dihydro-2H-1-benzopyran-6-ol
Kingdom Organic compounds
Exact Mass 396.303
Formal Charge 0.0
Brenk Violation True
Monoisotopic Mass 396.303
Hydrogen Bond Acceptor Count 2.0
Molecular Weight 396.6
Covalent Unit Count 1.0
Total Atom Stereocenter Count 1.0
Total Bond Stereocenter Count 2.0
Inchi InChI=1S/C27H40O2/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-16-27(6)17-15-24-19-25(28)18-23(5)26(24)29-27/h10,12,14,18-19,28H,7-9,11,13,15-17H2,1-6H3/b21-12+,22-14+
Smiles CC1=CC(=CC2=C1OC(CC2)(C)CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)O
Defined Bond Stereocenter Count 2.0

  • 1. Outgoing r'ship FOUND_IN to/from Avena Sativa (Plant) Rel Props:Source_db:fooddb_chem_all
  • 2. Outgoing r'ship FOUND_IN to/from Carum Carvi (Plant) Rel Props:Source_db:fooddb_chem_all
  • 3. Outgoing r'ship FOUND_IN to/from Cocos Nucifera (Plant) Rel Props:Source_db:fooddb_chem_all
  • 4. Outgoing r'ship FOUND_IN to/from Coriandrum Sativum (Plant) Rel Props:Source_db:fooddb_chem_all
  • 5. Outgoing r'ship FOUND_IN to/from Foeniculum Vulgare (Plant) Rel Props:Source_db:fooddb_chem_all
  • 6. Outgoing r'ship FOUND_IN to/from Hordeum Vulgare (Plant) Rel Props:Source_db:fooddb_chem_all
  • 7. Outgoing r'ship FOUND_IN to/from Juglans Regia (Plant) Rel Props:Source_db:fooddb_chem_all
  • 8. Outgoing r'ship FOUND_IN to/from Litchi Chinensis (Plant) Rel Props:Source_db:fooddb_chem_all
  • 9. Outgoing r'ship FOUND_IN to/from Oryza Sativa (Plant) Rel Props:Source_db:fooddb_chem_all
  • 10. Outgoing r'ship FOUND_IN to/from Rosmarinus Officinalis (Plant) Rel Props:Source_db:fooddb_chem_all
  • 11. Outgoing r'ship FOUND_IN to/from Vaccinium Macrocarpon (Plant) Rel Props:Source_db:fooddb_chem_all
  • 12. Outgoing r'ship FOUND_IN to/from Zea Mays (Plant) Rel Props:Source_db:fooddb_chem_all
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