Epsilon-Tocopherol
PubChem CID: 5282348
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| Compound Synonyms | beta-Tocotrienol, 490-23-3, epsilon-Tocopherol, Tocotrienol, beta, D-beta-Tocotrienol, .epsilon.-Tocopherol, epsilon-Tokoferol, CHH810ZM8C, (2R)-2,5,8-trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-ol, EINECS 207-708-0, .BETA.-TOCOTRIENOL, .EPSILON.-TOKOFEROL, D-.BETA.-TOCOTRIENOL, CHEBI:33275, .BETA.-TOCOTRIENOL [MI], DTXSID50883401, BETA-TOCOTRIENOL [WHO-DD], 3,4-Dihydro-2,5,8-trimethyl-2-(4,8,12-trimethyl-trideca-3,7,11-trienyl)-2H-1-benzopyran-6-ol, (2R)-3,4-dihydro-2,5,8-trimethyl-2-[(3E,7E)-4,8,12-trimethyl-3,7,11-tridecatrienyl]-2H-1-benzopyran-6-ol, J37.066E, 2,5,8-Trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-ol, 2H-1-Benzopyran-6-ol, 3,4-dihydro-2,5,8-trimethyl-2-((3E,7E)-4,8,12-trimethyl-3,7,11-tridecatrienyl)-, (2R)-, 2R,5,8-trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]-3,4-dihydro-2H-chromen-6-ol, (2R)-2,5,8-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-2,5,8-trimethyl-2-((3E,7E)-4,8,12-trimethyl-3,7,11-tridecatrien-1-yl)-, (2R)-, 2H-1-BENZOPYRAN-6-OL, 3,4-DIHYDRO-2,5,8-TRIMETHYL-2-(4,8,12-TRIMETHYL-3,7,11-TRIDECATRIENYL)-, (R-(E,E))-, 2H-1-benzopyran-6-ol, 3,4-dihydro-2,5,8-trimethyl-2-[(3E,7E)-4,8,12-trimethyl-3,7,11-tridecatrienyl]-, (2R)-, UNII-CHH810ZM8C, beta -Tocotrienol, (2R)-2,5,8-trimethyl-2-((3E,7E)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl)-3,4-dihydro-2H-1-benzopyran-6-ol, (2R)-2,5,8-trimethyl-2-((3E,7E)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl)-3,4-dihydro-2H-chromen-6-ol, (2R)-2,5,8-trimethyl-2-((3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl)-3,4-dihydrochromen-6-ol, (2R)-2,5,8-trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]-3,4-dihydro-2H-1-benzopyran-6-ol, (2R)-3,4-dihydro-2,5,8-trimethyl-2-((3E,7E)-4,8,12-trimethyl-3,7,11-tridecatrienyl)-2H-1-benzopyran-6-ol, 2H-1-Benzopyran-6-ol, 3,4-dihydro-2,5,8-trimethyl-2-(4,8,12-trimethyl-3,7,11-tridecatrienyl)-, [R-(E,E)]-, 2H-1-Benzopyran-6-ol, 3,4-dihydro-2,5,8-trimethyl-2-[(3E,7E)-4,8,12-trimethyl-3,7,11-tridecatrien-1-yl]-, (2R)-, 2R,5,8-trimethyl-2-((3E,7E)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl)-3,4-dihydro-2H-chromen-6-ol, D-beta- Tocotrienol, Tocotrienol, 5,8-dimethyl, BIDD:PXR0058, SCHEMBL66599, SCHEMBL16430159, DTXCID301022935, 2,5,8-trimethyl-2-((3E,7E)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl)-3,4-dihydro-2H-1-benzopyran-6-ol, 2,5,8-trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]-3,4-dihydro-2H-1-benzopyran-6-ol, beta-Tocotrienol, analytical standard, LMPR02020055, AKOS040744870, HY-108693R, [R-(E,E)]-3,4-Dihydro-2,5,8-trimethyl-2-(4,8,12-trimethyl-3,7,11-tridecatrienyl)-2H-1-benzopyran-6-ol, FT138218, MS-27089, DB-246857, HY-108693, CS-0029986, G13555, Q171542, 6-Chromanol,2,5,8-trimethyl-2-(4,8,12-trimethyl-3,7,11-tridecatrienyl)- (8CI), (2R)-3,4-Dihydro-2,5,8-trimethyl-2-[(3E,7E)-4,8,12-trimethyl-3,7,11-tridecatrien-1-yl]-2H-1-benzopyran-6-ol, 5,8-Dimethyltocotrienol, 2H-1-BENZOPYRAN-6-OL, 3,4-DIHYDRO-2,5,8-TRIMETHYL-2- ((3E,7E)-4,8,12-TRIMETHYL-3,7,11-TRIDECATRIEN-1-YL)-, (2R)-, 2H-1-BENZOPYRAN-6-OL, 3,4-DIHYDRO-2,5,8-TRIMETHYL-2- ((3E,7E)-4,8,12-TRIMETHYL-3,7,11-TRIDECATRIENYL)-, (2R)-, 2H-1-Benzopyran-6-ol, 3,4-dihydro-2,5,8-trimethyl-2-[(3E,7E)-4,8,12-trimethyl-3,7,11-tridecatrienyl]-, (2R)- (9CI) |
|---|---|
| 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))))))))))))/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;fooddb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2R)-2,5,8-trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-ol |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 8.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C28H42O2 |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)CCCO2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FGYKUFVNYVMTAM-WAZJVIJMSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.5714285714285714 |
| Logs | -5.83 |
| Rotatable Bond Count | 9.0 |
| Logd | 5.72 |
| Synonyms | beta-tocotrienol, β-tocotrienol |
| Esol Class | Poorly soluble |
| Functional Groups | C/C=C(/C)C, CC=C(C)C, cO, cOC |
| Compound Name | Epsilon-Tocopherol |
| 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 |
| 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)18-16-25-24(6)26(29)19-23(5)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=CC(=C(C2=C1O[C@](CC2)(C)CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)C)O |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 2.0 |
| Egan Rule | False |
| Np Classifier Superclass | Meroterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Cocos Nucifera (Plant) Rel Props:Reference:ISBN:9788172362133 - 2. Outgoing r'ship
FOUND_INto/from Foeniculum Vulgare (Plant) Rel Props:Reference:ISBN:9788172361150 - 3. Outgoing r'ship
FOUND_INto/from Sclerocarya Birrea (Plant) Rel Props:Reference:ISBN:9788172363093 - 4. Outgoing r'ship
FOUND_INto/from Sesamum Indicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all