ITCMDBv1
IngredientID 36547

Vitamin egamma

C28H48O2

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Relationship Network

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Herb: 6Ingredient: 1Target: 12Links: 19
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
36547
Core Entity Id
43816
Source Entity Count
1
Preferred Name
Vitamin egamma
Name En
Pubchem Id
14986
Smiles Canonical
c1(O[H])c([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
C28H48O2
Molecular Weight
416.6900
Inchikey
QUEDXNHFTDJVIY-UHFFFAOYSA-N
Inchi
InChI=1S/C28H48O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-28(7)18-16-25-19-26(29)23(5)24(6)27(25)30-28/h19-22,29H,8-18H2,1-7H3
Isomeric Smiles
CC1=C(C=C2CCC(OC2=C1C)(C)CCCC(C)CCCC(C)CCCC(C)C)O
Cas Id
Ob Score
15.8209
Mol Logp
8.5318
Num H Donors
1
Num H Acceptors
2
Num Rotatable Bonds
12
Drug Likeness
0.3700
Polar Surface Area
29.5000
Molecular Volume
Alogp

Names

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

Name
Vitamin E(Gamma)
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Vitamin E(gamma)
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Vitamin E-Gamma
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Vitamin e(gamma)
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Vitamin egamma
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
vitamin E-gamma
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
椰子瓤;醋柳果;五味子(北五味子);落花生
Role
TCM_name
Source
TCMBank
Preferred
No
Name
YE ZI RANG;CU LIU GUO;WU WEI ZI;LUO HUA SHENG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Coconut Aibumen;Seabuckthorn Fruit ;Chinese MagnoIiavine;Peanut
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(+/-)-gamma-Tocopherol
Role
alias
Source
HERB_v2
Preferred
No
Name
(+/-)-gamma-Tocopherol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S, 4'S, 8'S)-beta-Tocopherol
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S, 4'S, 8'S)-beta-Tocopherol
Role
alias
Source
itcmdb_public
Preferred
No
Name
1406-66-2
Role
alias
Source
HERB_v2
Preferred
No
Name
1406-66-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,7,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,7,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
3,4-Dihydro-2,7,8-trimethyl-2-(4,8,12-trimethyltridecyl)-2H-benzopyran-6-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
3,4-Dihydro-2,7,8-trimethyl-2-(4,8,12-trimethyltridecyl)-2H-benzopyran-6-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
73980-80-0
Role
alias
Source
HERB_v2
Preferred
No
Name
73980-80-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
7616-22-0
Role
alias
Source
HERB_v2
Preferred
No
Name
7616-22-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
E-MIX 80
Role
alias
Source
itcmdb_public
Preferred
No
Name
E-MIX 80
Role
alias
Source
HERB_v2
Preferred
No
Name
ECY0XG64DO
Role
alias
Source
itcmdb_public
Preferred
No
Name
ECY0XG64DO
Role
alias
Source
HERB_v2
Preferred
No
Name
Rac-gamma-tocopherol
Role
alias
Source
HERB_v2
Preferred
No
Name
Rac-gamma-tocopherol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Tocopherols
Role
alias
Source
itcmdb_public
Preferred
No
Name
Tocopherols
Role
alias
Source
HERB_v2
Preferred
No
Name
WGVKWNUPNGFDFJ-VPYPWEPUSA-N
Role
alias
Source
itcmdb_public
Preferred
No
Name
WGVKWNUPNGFDFJ-VPYPWEPUSA-N
Role
alias
Source
HERB_v2
Preferred
No
Name
methyltocols
Role
preferred
Source
TCMBank
Preferred
Yes

Aliases

Additional names normalized into the restored final schema.

Vitamin E(Gamma)Vitamin E-Gamma椰子瓤;醋柳果;五味子(北五味子);落花生YE ZI RANG;CU LIU GUO;WU WEI ZI;LUO HUA SHENGCoconut Aibumen;Seabuckthorn Fruit ;Chinese MagnoIiavine;Peanut(+/-)-gamma-Tocopherol(2S, 4'S, 8'S)-beta-Tocopherol1406-66-22,7,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-ol3,4-Dihydro-2,7,8-trimethyl-2-(4,8,12-trimethyltridecyl)-2H-benzopyran-6-ol73980-80-07616-22-0E-MIX 80ECY0XG64DORac-gamma-tocopherolTocopherolsWGVKWNUPNGFDFJ-VPYPWEPUSA-Nmethyltocols

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN048062HBIN048063HBIN048064HBIN035441HBIN048057
Npass
NPC168707NPC20220
Tcmid
22545322173928532215
Tcmsp
MOL010282
Sym Map
SMIT11341SMIT27417
Pub Chem
1498676959905
Tcmbank
TCMBANKIN057566TCMBANKIN059733
Etcm Ingredient
vitamin E-gamma
Itcmdb Generated
ITX-INGREDIENT-44D1E48D20E5ITX-INGREDIENT-5D96AF9C89B2ITX-INGREDIENT-8E3D8090A937

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C28H48O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-28(7)18-16-25-19-26(29)23(5)24(6)27(25)30-28/h19-22,29H,8-18H2,1-7H3InChI=1S/C28H48O2/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/h19-22,29H,8-18H2,1-7H3/t21-,22-,28-/m0/s1
Mol Wt
416.6900000000002416.6900000000003
Smiles
c1(O[H])c([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
8.531840000000003
Version
v1,v2v2
In Ch Ikey
QUEDXNHFTDJVIY-UHFFFAOYSA-NWGVKWNUPNGFDFJ-VPYPWEPUSA-N
Ob Score
15.8208568115.821
Suppress
0
Tcm Name
椰子瓤;醋柳果;五味子(北五味子);落花生
Tcm Name2
YE ZI RANG;CU LIU GUO;WU WEI ZI;LUO HUA SHENG
Mol2 Path
/TCM_database/2003_3d_all/8918.mol2
Reference
2, 6
Num Hdonors
1
Tcm Name En
Coconut Aibumen;Seabuckthorn Fruit ;Chinese MagnoIiavine;Peanut
Drug Likeness
0.37
Num Hacceptors
2
Isomeric Smiles
CC1=C(C=C2CCC(OC2=C1C)(C)CCCC(C)CCCC(C)CCCC(C)C)OCC1=CC(=C(C2=C1O[C@@](CC2)(C)CCC[C@@H](C)CCC[C@@H](C)CCCC(C)C)C)O
Molecule Weight
416.76
Canonical Smiles
CC1=C(C=C2CCC(OC2=C1C)(C)CCCC(C)CCCC(C)CCCC(C)C)OCC1=CC(=C(C2=C1OC(CC2)(C)CCCC(C)CCCC(C)CCCC(C)C)C)O
Herb Alias Names
Tocopherols7616-22-073980-80-0Rac-gamma-tocopherol(+/-)-gamma-Tocopherol3,4-Dihydro-2,7,8-trimethyl-2-(4,8,12-trimethyltridecyl)-2H-benzopyran-6-olE-MIX 801406-66-22,7,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-olECY0XG64DO
Molecular Weight
416.370
Molecular Weight
416.7 g/mol
Molecular Formula
C28H48O2
Molecular Formula
C28H48O2
Molecular Formula
C28H48O2
Num Rotatable Bonds
12
Fda Maximum Daily Dose (Fdamdd)
0.684
Quantitative Estimate Of Drug Likeness（Qed）
0.370