IngredientID 36544

Vitamin e-alpha

C29H50O2

Relationship Network

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Herb: 6Ingredient: 1Target: 13Links: 20

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 36544
Core Entity Id: 43813
Source Entity Count: 1
Preferred Name: Vitamin e-alpha
Name En
Pubchem Id: 6560141
Smiles Canonical: c1(O[H])c(C([H])([H])[H])c(C([H])([H])C([H])([H])[C@](C([H])([H])C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([ H])C([H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])O2)c2c(C([H])([H])[H])c1C([H])([H])[H]
Molecular Formula: C29H50O2
Molecular Weight: 430.7170
Inchikey: GVJHHUAWPYXKBD-IHMCZWCLSA-N
Inchi: InChI=1S/C29H50O2/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29/h20-22,30H,9-19H2,1-8H3/t21-,22-,29+/m0/s1
Isomeric Smiles: CC1=C(C2=C(CC[C@@](O2)(C)CCC[C@@H](C)CCC[C@@H](C)CCCC(C)C)C(=C1O)C)C
Cas Id
Ob Score: 14.4497
Mol Logp: 8.8403
Num H Donors: 1
Num H Acceptors: 2
Num Rotatable Bonds: 12
Drug Likeness: 0.3590
Polar Surface Area
Molecular Volume
Alogp

Names

Preferred names, aliases, and source labels retained in the final schema.

Name

Vitamin E(alpha)

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Vitamin E-Alpha

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Vitamin e-alpha

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Vitamin e-alpha

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

vitamin E-alpha

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

木槿子;椰子瓤;落花生

Role

TCM_name

Source

TCMBank

Preferred

Name

MU JIN ZI

Role

TCM_name2

Source

TCMBank

Preferred

Name

Shrubalthea Fruit ;Coconut Aibumen;Peanut

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(2R)-2,5,7,8-tetramethyl-2-[(4S,8S)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-ol

Role

alias

Source

HERB_v2

Preferred

Name

(2R)-2,5,7,8-tetramethyl-2-[(4S,8S)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-ol

Role

alias

Source

itcmdb_public

Preferred

Name

(2R, 4'S, 8'S)-alpha-Tocopherol

Role

alias

Source

itcmdb_public

Preferred

Name

(2R, 4'S, 8'S)-alpha-Tocopherol

Role

alias

Source

HERB_v2

Preferred

Name

(R)-2,5,7,8-tetramethyl-2-((4S,8S)-4,8,12-trimethyltridecyl)chroman-6-ol

Role

alias

Source

itcmdb_public

Preferred

Name

(R)-2,5,7,8-tetramethyl-2-((4S,8S)-4,8,12-trimethyltridecyl)chroman-6-ol

Role

alias

Source

HERB_v2

Preferred

Name

(R,S,S)-alpha-Tocopherol

Role

alias

Source

itcmdb_public

Preferred

Name

(R,S,S)-alpha-Tocopherol

Role

alias

Source

HERB_v2

Preferred

Name

77171-98-3

Role

alias

Source

itcmdb_public

Preferred

Name

77171-98-3

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL442800

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL442800

Role

alias

Source

HERB_v2

Preferred

Name

Covi-ox

Role

alias

Source

itcmdb_public

Preferred

Name

Covi-ox

Role

alias

Source

HERB_v2

Preferred

Name

NCGC00016688-02

Role

alias

Source

itcmdb_public

Preferred

Name

NCGC00016688-02

Role

alias

Source

HERB_v2

Preferred

Aliases

Additional names normalized into the restored final schema.

Vitamin E(alpha)木槿子;椰子瓤;落花生MU JIN ZIShrubalthea Fruit ;Coconut Aibumen;Peanut(2R)-2,5,7,8-tetramethyl-2-[(4S,8S)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-ol(2R, 4'S, 8'S)-alpha-Tocopherol(R)-2,5,7,8-tetramethyl-2-((4S,8S)-4,8,12-trimethyltridecyl)chroman-6-ol(R,S,S)-alpha-Tocopherol77171-98-3CHEMBL442800Covi-oxNCGC00016688-02

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN048053

Npass

NPC236070

Tcmsp

MOL010279

Sym Map

SMIT11338

Pub Chem

6560141

Tcmbank

TCMBANKIN051576

Etcm Ingredient

vitamin E-alpha

Itcmdb Generated

ITX-INGREDIENT-881A5768E8DEITX-INGREDIENT-99DC903483C5

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C29H50O2/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29/h20-22,30H,9-19H2,1-8H3/t21-,22-,29+/m0/s1

Mol Wt

430.7170000000002

Smiles

c1(O[H])c(C([H])([H])[H])c(C([H])([H])C([H])([H])[C@](C([H])([H])C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([ H])C([H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])O2)c2c(C([H])([H])[H])c1C([H])([H])[H]

Mol Log P

8.840260000000002

Version

v1,v2

In Ch Ikey

GVJHHUAWPYXKBD-IHMCZWCLSA-N

Ob Score

14.4497389114.45

Suppress

Tcm Name

木槿子;椰子瓤;落花生

Tcm Name2

MU JIN ZI

Mol2 Path

/TCM_database/2003_3d_all/8915.mol2

Reference

2, 6, 658

Num Hdonors

Tcm Name En

Shrubalthea Fruit ;Coconut Aibumen;Peanut

Drug Likeness

0.359

Num Hacceptors

Isomeric Smiles

CC1=C(C2=C(CC[C@@](O2)(C)CCC[C@@H](C)CCC[C@@H](C)CCCC(C)C)C(=C1O)C)C

Molecule Weight

430.79

Canonical Smiles

CC1=C(C2=C(CCC(O2)(C)CCCC(C)CCCC(C)CCCC(C)C)C(=C1O)C)C

Herb Alias Names

Covi-ox77171-98-3(2R)-2,5,7,8-tetramethyl-2-[(4S,8S)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-ol(2R, 4'S, 8'S)-alpha-Tocopherol(R)-2,5,7,8-tetramethyl-2-((4S,8S)-4,8,12-trimethyltridecyl)chroman-6-ol(R,S,S)-alpha-TocopherolNCGC00016688-02(2R,4'S,8'S)-alpha-tocopherolRSS-alpha-tocopherolCHEMBL442800

Molecular Weight

430.380

Molecular Formula

C29H50O2

Molecular Formula

C29H50O2

Molecular Formula

C29H50O2

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.258

Quantitative Estimate Of Drug Likeness（Qed）

0.359