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Gamma-Tocotrienol

PubChem CID: 5282349

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Compound Synonyms gamma-Tocotrienol, 14101-61-2, D-gamma-Tocotrienol, 7,8-Dimethyltocotrienol, .gamma.-Tocotrienol, D-.gamma.-Tocotrienol, (R)-.gamma.-Tocotrienol, Plastochromanol 3, 185QAE24TR, CHEBI:33277, (R)-gamma-Tocotrienol, (2R)-2,7,8-trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-ol, D-?-Tocotrienol, DTXSID101019984, GAMMA TOCOTRIENOL [WHO-DD], (R)-2,7,8-Trimethyl-2-((3E,7E)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl)chroman-6-ol, (R-(E,E))-3,4-Dihydro-2,7,8-trimethyl-2-(4,8,12-trimethyl-3,7,11-tridecatrienyl)-2H-1-benzopyran-6-ol, 2H-1-Benzopyran-6-ol, 3,4-dihydro-2,7,8-trimethyl-2-(4,8,12-trimethyl-3,7,11-tridecatrienyl)-, (R-(E,E))-, J13.903C, 2R,7,8-trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]-3,4-dihydro-2H-chromen-6-ol, Gama-Tocotrienol, Plastochromanol 3, (R)-?-Tocotrienol, (2R)-2,7,8-trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]-3,4-dihydro-2H-chromen-6-ol, 2H-1-BENZOPYRAN-6-OL, 3,4-DIHYDRO-2,7,8-TRIMETHYL-2-((3E,7E)-4,8,12-TRIMETHYL-3,7,11-TRIDECATRIEN-1-YL)-, (2R)-, 2H-1-BENZOPYRAN-6-OL, 3,4-DIHYDRO-2,7,8-TRIMETHYL-2-((3E,7E)-4,8,12-TRIMETHYL-3,7,11-TRIDECATRIENYL)-, (2R)-, 2H-1-Benzopyran-6-ol, 3,4-dihydro-2,7,8-trimethyl-2-(4,8,12-trimethyl-3,7,11-tridecatrienyl)-, [R-(E,E)]-, 2H-1-Benzopyran-6-ol, 3,4-dihydro-2,7,8-trimethyl-2-[(3E,7E)-4,8,12-trimethyl-3,7,11-tridecatrien-1-yl]-, (2R)-, 2H-1-benzopyran-6-ol, 3,4-dihydro-2,7,8-trimethyl-2-[(3E,7E)-4,8,12-trimethyl-3,7,11-tridecatrienyl]-, (2R)-, UNII-185QAE24TR, Plastochromanol, _-Tocotrienol, gamma Tocotrienol, gamma -Tocotrienol, (2R)-2,7,8-trimethyl-2-((3E,7E)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl)-3,4-dihydro-2H-1-benzopyran-6-ol, (2R)-2,7,8-trimethyl-2-((3E,7E)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl)-3,4-dihydro-2H-chromen-6-ol, (2R)-2,7,8-trimethyl-2-((3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl)-3,4-dihydrochromen-6-ol, (2R)-2,7,8-trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]-3,4-dihydro-2H-1-benzopyran-6-ol, 2R,7,8-trimethyl-2-((3E,7E)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl)-3,4-dihydro-2H-chromen-6-ol, 2R-gamma-tocotrienol, BIDD:PXR0016, CHEMBL120697, SCHEMBL3272929, SCHEMBL16430897, DTXCID901477841, HMS3650C14, 3,4-Dihydro-2,7,8-trimethyl-2-[(3E,7E)-4,8,12-trimethyl-3,7,11-tridecatrienyl]-2H-1-benzopyran-6-ol, LMPR02020057, gamma-Tocotrienol, analytical standard, AKOS040744431, HY-108694R, DA-73639, FT138332, HY-108694, CS-0029988, G13332, SR-01000946268, SR-01000946268-1, Q15633932, 6-Chromanol, 2,7,8-trimethyl-2-(4,8,12-trimethyl-3,7,11-tridecatrienyl)-, 6-Chromanol, 2,7,8-trimethyl-2-(4,8,12-trimethyl-3,7,11-tridecatrienyl)- (7CI,8CI), (2R)-2,7,8-trimethyl-2-(4',8',12'-trimethyl-trideca-3',7',11'-trienyl)-6-hydroxychroman, (2R)-3,4-Dihydro-2,7,8-trimethyl-2-[(3E,7E)-4,8,12-trimethyl-3,7,11-tridecatrien-1-yl]-2H-1-benzopyran-6-ol, (r)-2,7,8-trimethyl-2-((3e,7e)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl) chroman-6-ol, 2,7,8-TRIMETHYL-2-[(3E,7E,11E,15E,19E,23E,27E)-4,8,12,16,20,24,28,32-O CTAMETHYL-3,7,11,15,19,23,27,31-TRITRIACONTAOCTAENYL]-6-CHROMANOL, 2H-1-Benzopyran-6-ol, 3,4-dihydro-2,7,8-trimethyl-2-[(3E,7E)-4,8,12-trimethyl-3,7,11-tridecatrienyl]-, (2R)- (9CI), 604-216-1
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)ccc6)O))C)))))))))))/CC/C=C/CCC=CC)C)))))C
Heavy Atom Count 30.0
Classyfire Class Prenol lipids
Scaffold Graph Node Level C1CCC2OCCCC2C1
Classyfire Subclass Quinone and hydroquinone lipids
Isotope Atom Count 0.0
Molecular Complexity 625.0
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)-2,7,8-trimethyl-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 8.9
Superclass Lipids and lipid-like molecules
Subclass Quinone and hydroquinone lipids
Gsk 4 400 Rule False
Molecular Formula C28H42O2
Scaffold Graph Node Bond Level c1ccc2c(c1)CCCO2
Prediction Swissadme 0.0
Inchi Key OTXNTMVVOOBZCV-WAZJVIJMSA-N
Silicos It Class Soluble
Fcsp3 0.5714285714285714
Logs -6.126
Rotatable Bond Count 9.0
State Solid
Logd 5.751
Synonyms (2R)-2,7,8-Trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]-3,4-dihydro-2H-1-benzopyran-6-ol, g-Tocotrienol, Γ-tocotrienol, Tocotrienol, gamma, (2R)-3,4-Dihydro-2,7,8-trimethyl-2-[(3E,7E)-4,8,12-trimethyl-3,7,11-tridecatrien-1-yl]-2H-1-benzopyran-6-ol, (R)-gamma-Tocotrienol, (R)-Γ-tocotrienol, 7,8-Dimethyltocotrienol, D-gamma-Tocotrienol, D-Γ-tocotrienol, Plastochromanol 3, gamma-Tocotrienol, gama-tocotrienol, gamma-tocotrienol, γ-tocotrienol
Esol Class Very soluble
Functional Groups C/C=C(/C)C, CC=C(C)C, cO, cOC
Compound Name Gamma-Tocotrienol
Kingdom Organic compounds
Prediction Hob Swissadme 0.0
Exact Mass 410.318
Formal Charge 0.0
Monoisotopic Mass 410.318
Hydrogen Bond Acceptor Count 2.0
Molecular Weight 410.6
Gi Absorption False
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 -7.5721804
Inchi InChI=1S/C28H42O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-28(7)18-16-25-19-26(29)23(5)24(6)27(25)30-28/h11,13,15,19,29H,8-10,12,14,16-18H2,1-7H3/b21-13+,22-15+/t28-/m1/s1
Smiles CC1=C(C=C2CC[C@@](OC2=C1C)(C)CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)O
Nring 2.0
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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