(R)-3,4-Dihydro-2-methyl-2-(4,8,12-trimethyl-3,7,11-tridecatrienyl)-2H-1-benzopyran-6-ol
PubChem CID: 9929901
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| Compound Synonyms | Tocotrienol, Tocotrienols, 6829-55-6, CCRIS 7711, UNII-0867I0N41V, 0867I0N41V, 2-methyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-ol, (R)-3,4-Dihydro-2-methyl-2-(4,8,12-trimethyl-3,7,11-tridecatrienyl)-2H-1-benzopyran-6-ol, 97530-73-9, CHEMBL120643, SCHEMBL1081622, SCHEMBL1448780, CHEBI:197268, DTXSID601336446, DB12647, NCGC00186586-01, Q27236375, 2-Methyl-2-(4,8,12-trimethyltrideca-3,7,11-trien-1-yl)chroman-6-ol, 2-Methyl-2-((3E,7E)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl)chroman-6-ol, 2-methyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]-3,4-dihydro-2H-1-benzopyran-6-ol, 3,4-Dihydro-2-methyl-2-[(3E,7E)-4,8,12-trimethyl-3,7,11-tridecatrien-1-yl]-2H-1-benzopyran-6-ol |
|---|---|
| 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=CCCCC)CCccO6)cccc6)O))))))))))))/CC/C=C/CCC=CC)C)))))C |
| Heavy Atom Count | 28.0 |
| Classyfire Class | Prenol lipids |
| Description | Isolated from rice bran. (R)-3,4-Dihydro-2-methyl-2-(4,8,12-trimethyl-3,7,11-tridecatrienyl)-2H-1-benzopyran-6-ol is found in cereals and cereal products. |
| Scaffold Graph Node Level | C1CCC2OCCCC2C1 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 567.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-methyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-ol |
| Class | Prenol lipids |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 8.2 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Diterpenoids |
| Gsk 4 400 Rule | False |
| Molecular Formula | C26H38O2 |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)CCCO2 |
| Inchi Key | GJJVAFUKOBZPCB-ZGRPYONQSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 9.0 |
| Synonyms | Tocotrienols, Tocotrienol, tocotrienol |
| Esol Class | Poorly soluble |
| Functional Groups | C/C=C(/C)C, CC=C(C)C, cO, cOC |
| Compound Name | (R)-3,4-Dihydro-2-methyl-2-(4,8,12-trimethyl-3,7,11-tridecatrienyl)-2H-1-benzopyran-6-ol |
| Kingdom | Organic compounds |
| Exact Mass | 382.287 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 382.287 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 382.6 |
| 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 |
| Inchi | InChI=1S/C26H38O2/c1-20(2)9-6-10-21(3)11-7-12-22(4)13-8-17-26(5)18-16-23-19-24(27)14-15-25(23)28-26/h9,11,13-15,19,27H,6-8,10,12,16-18H2,1-5H3/b21-11+,22-13+ |
| Smiles | CC(=CCC/C(=C/CC/C(=C/CCC1(CCC2=C(O1)C=CC(=C2)O)C)/C)/C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 2.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | Diterpenoids |
| Np Classifier Superclass | Meroterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Elaeis Guineensis (Plant) Rel Props:Reference:ISBN:9788172362300