UCSF

ZINC04095858

Substance Information

In ZINC since Heavy atoms Benign functionality
November 7th, 2005 31 Yes

Other Names:

()-alpha-Tocopherol; (+)-alpha-tocopherol; (2R)-2,5,7,8-TETRAMETHYL-2-[(4R,8R)-4,8,12-TRIMETHYLTRIDECYL]CHROMAN-6-OL; (2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydro-2H-chromen-6-ol; (2R,4'R,8'R)-Alpha-tocopherol; (R,R,R)-alpha-t

(+)-a-Tocopherol;(+)-alpha-Tocopherol;(2R)-3,4-Dihydro-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-2H-1-benzopyran-6-ol;(2R,4'R,8'R)-a-Tocopherol;(2R,4'R,8'R)-alpha-Tocopherol;(R,R,R)-a-Tocopherol;(R,R,R)-alpha-Tocopherol;5,7,8-Trimethyltocol

(+)-alpha-tocopherol

(+)-alpha-tocopherol; (2R,4'R,8'R)-alpha-tocopherol; (R,R,R)-alpha-tocopherol; 5,7,8-trimethyltocol; d-alpha-tocopherol

(+-)-alpha-Tocopherol; 2,5,7,8-Tetramethyl-2-(4',8',12'-trimethyltridecyl)-6-chromanol; 2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydro-2H-chromen-6-ol; 2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)chroman-6-ol; 2H-1-Benzopyran-6-ol, 3,4-d

(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydro-2H-chromen-6-ol

(2R)-2,5,7,8-Tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-6-chromanol

(2R,4'R,8'R)-alpha-tocopherol; (R,R,R)-alpha-tocopherol; 2074-53-5; 5,7,8-trimethyltocol; alpha-tocopherol

10191-41-0; Prestwick_653; Tocopherol (R,S)

3,4-Dihydro-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-2H-benzopyran-6-ol

59-02-9; C02477; Vitamin E; alpha-Tocopherol

?-Tocopherol

a-Vitamin E

alpha -Tocopherol

alpha-Tocoferol

alpha-Tocopherol

Alpha-tocopherol (FDA); Tocopherol (JAN); Vitamin E (FDA

Alpha-tocopherol (FDA); Tocopherol (JAN); Vitamin E (USP

Alpha-Tocopherol (FDA); Vitamin E (FDA

alpha-Tocopherol skeleton

Amino-Opti-E

Aquasol E

BEROCCA PN; C29H50O2; EINECS 215-798-8; LS-173092; M.V.C. 9+3; M.V.I. PEDIATRIC; M.V.I.-12; M.V.I.-12 LYOPHILIZED; MVC PLUS; VITAMIN E; VITAPED

CHEBI:46509; CHEBI:12343; CHEBI:10336

D-alpha-Tocopherol

D-alpha-Tocopherol, 97+%

Daltose

DL-a-Tocopherol

DL-alpha-Tocopherol

DL-alpha-Tocopherol, 97+%

DL-^a-Tocopherol, 97+%

E-200 I.U. Softgels

E-Complex-600

E-Ferol

E-Vitamin succinate

FDA)

Gordo-Vite E

MFCD00006848

MFCD00072045

MFCD00072051

N/A

Tocopherol

USP)

USP); Tocopherol (JAN)

Vitamin E calcium succinate

Vitamin E [59-02-9]

Vitamin E, 96%+

VITAMIN E; [59-02-9]

Vitamin Ealpha

Vitamin Plus E Softgells

Vitec

-Tocopherol

Download: MOL2 SDF SMILES Flexibase

Annotations

Vendors

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 9.04 15.89 -4.63 1 2 0 29 430.717 12

Vendor Notes

Note Type Comments Provided By
Melting_Point 2-4? Alfa-Aesar
Melting_Point 2-4° Alfa-Aesar
Mp [°C] 2.5 - 3.5 Acros Organics
BP [°C] 200 - 220 (p=0.1 torr) Acros Organics
Boiling_Point 200-220?/0.1mm Alfa-Aesar
BP 200-220°/0.1mm Oakwood Chemical
MP 237-238 Indofine
mp 248 MolMall (formerly Molecular Diversity Preservation International)
MP 4 TCI
ALOGPS_SOLUBILITY 7.04e-06 g/l DrugBank-nutriceuticals
MP 76-77o C Indofine
Purity 98% Fluorochem
UniProt Database Links AFAM_HUMAN; AFAM_MOUSE; AFAM_RAT; GTOMC_ARATH; GTOMC_ORYSJ; HPT1_ARATH; HPT1_ORYSJ; HPT2_ARATH; HPT2_ORYSJ; IN37_SPIOL; MPTX_RAT; PDC1_YEAST; PDC5_YEAST; PDC6_YEAST; PHYK1_ARATH; S14L2_BOVIN; S14L2_HUMAN; S14L2_MOUSE; S14L2_RAT; TOCC_ARATH; TOCC_MAIZE; TO ChEBI
Patent Database Links EP1035120; EP1547582; EP1759700; EP1779858; EP1800675; EP1905422; EP1932516; EP1949906; US2004254357; US2005013865; US2005065099; US2007237735; US2007238886; US2008004342; WO2005010160; WO2005051294; WO2007109248; WO2007127273 ChEBI
SOLUBILITY Freely soluble in oils;fats;acetone;alcohol Indofine
S phrase S24/25: Avoid contact with skin and eyes. Acros Organics

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z102178-2-O Liver Microsomes (cluster #2 Of 2), Other Other 900 0.27 Functional ≤ 10μM
Z102317-1-O Brain (cluster #1 Of 2), Other Other 4680 0.24 Functional ≤ 10μM
Z50587-4-O Homo Sapiens (cluster #4 Of 9), Other Other 10000 0.23 Functional ≤ 10μM
Z50588-2-O Canis Familiaris (cluster #2 Of 7), Other Other 1500 0.26 Functional ≤ 10μM
Z50592-1-O Oryctolagus Cuniculus (cluster #1 Of 8), Other Other 1500 0.26 Functional ≤ 10μM
Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 4680 0.24 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z102317 Z102317 Brain 4680 0.24 Functional ≤ 10μM
Z50588 Z50588 Canis Familiaris 1500 0.26 Functional ≤ 10μM
Z50587 Z50587 Homo Sapiens 10000 0.23 Functional ≤ 10μM
Z102178 Z102178 Liver Microsomes 900 0.27 Functional ≤ 10μM
Z50592 Z50592 Oryctolagus Cuniculus 1500 0.26 Functional ≤ 10μM
Z50597 Z50597 Rattus Norvegicus 4680 0.24 Functional ≤ 10μM

Analogs ( Draw Identity 99% 90% 80% 70% )