Summary

IMPPAT Phytochemical identifier: IMPHY012978

Phytochemical name: Tocotrienol

Synonymous chemical names:
tocotrienol

External chemical identifiers:
CID:9929901, ChEMBL:CHEMBL120643, FDASRS:0867I0N41V, SureChEMBL:SCHEMBL1448780

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Chemical structure information

SMILES:
C/C(=CCCC1(C)CCc2c(O1)ccc(c2)O)/CC/C=C(/CCC=C(C)C)C

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+

InChIKey:
GJJVAFUKOBZPCB-ZGRPYONQSA-N

DeepSMILES:
C/C=CCCCC)CCccO6)cccc6)O))))))))))))/CC/C=C/CCC=CC)C)))))C

Functional groups:
C/C=C(/C)C, CC=C(C)C, cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c(c1)CCCO2

Scaffold Graph/Node level:
C1CCC2OCCCC2C1

Scaffold Graph level:
C1CCC2CCCCC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Diterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Meroterpenoids

NP Classifier Class: Prenyl quinone meroterpenoids

NP-Likeness score: 2.008

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Chemical structure download