ITCMDBv1
IngredientID 19722

Gamma-tocopherol

C28H48O2

Back to Browse

Relationship Network

Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

Click a node to open it in a new tab
Trial: 2Experiment: 1Herb: 12Ingredient: 1Reference: 5Target: 12Links: 32
Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
19722
Core Entity Id
25104
Source Entity Count
1
Preferred Name
Gamma-tocopherol
Name En
Pubchem Id
71257276
Smiles Canonical
c1(C([H])([H])[H])c(C([H])([H])[H])c(O[C@](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])C([H])([H])C([ H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C2([H])[H])c2c([H])c1O[H]
Molecular Formula
C28H48O2
Molecular Weight
416.6900
Inchikey
QUEDXNHFTDJVIY-DQCZWYHMSA-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/t21-,22+,28-/m1/s1
Isomeric Smiles
CC1=C(C=C2CC[C@@](OC2=C1C)(C)CCC[C@@H](C)CCC[C@H](C)CCCC(C)C)O
Cas Id
54-28-4
Ob Score
15.6210
Mol Logp
8.5318
Num H Donors
1
Num H Acceptors
2
Num Rotatable Bonds
12
Drug Likeness
0.3700
Polar Surface Area
29.0000
Molecular Volume
338.0000
Alogp
10.0000

Names

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

Name
Gamma-Tocopherol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Gamma-tocopherol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Gamma-tocopherol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Gamma-tocopheryl acetate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Gamma-tocopheryl acetate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
gamma-tocopherol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
百部
Role
TCM_name
Source
TCMBank
Preferred
No
Name
直立百部Stemona sessilifolia (Miq.)
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
BAI BU
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(+)-gamma-Tocopherol
Role
alias
Source
HERB_v2
Preferred
No
Name
(R,R,R)-gamma-Tocopherol
Role
alias
Source
HERB_v2
Preferred
No
Name
.gamma.-Tocopherol
Role
alias
Source
itcmdb_public
Preferred
No
Name
54-28-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
54-28-4
Role
alias
Source
HERB_v2
Preferred
No
Name
7,8-Dimethyltocol
Role
alias
Source
itcmdb_public
Preferred
No
Name
7,8-Dimethyltocol
Role
alias
Source
HERB_v2
Preferred
No
Name
D-gamma-Tocopherol
Role
alias
Source
itcmdb_public
Preferred
No
Name
D-gamma-Tocopherol
Role
alias
Source
HERB_v2
Preferred
No
Name
Rrr-.gamma.-tocopherol
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL14695405
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL14695405
Role
alias
Source
itcmdb_public
Preferred
No
Name
o-Xylotocopherol
Role
alias
Source
HERB_v2
Preferred
No
Name
o-Xylotocopherol
Role
alias
Source
itcmdb_public
Preferred
No
Name
9.化痰止咳平喘药(34-34)
Role
level1_name
Source
TCMBank
Preferred
No
Name
cough-suppressing and panting-calming medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
3.止咳平喘药(11-11)
Role
level2_name
Source
TCMBank
Preferred
No
Name
cough-suppressing and panting-calming medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

Gamma-tocopheryl acetate百部直立百部Stemona sessilifolia (Miq.)BAI BU(+)-gamma-Tocopherol(R,R,R)-gamma-Tocopherol.gamma.-Tocopherol54-28-47,8-DimethyltocolD-gamma-TocopherolRrr-.gamma.-tocopherolSCHEMBL14695405o-Xylotocopherol9.化痰止咳平喘药(34-34)cough-suppressing and panting-calming medicinal3.止咳平喘药(11-11)

Cross References

Trusted external identifiers retained for this final record.

Cas
54-28-4
Hit
C0629
Herb
HBIN027166HBIN049173
Npass
NPC48623
Tcmid
2139832215
Tcmsp
MOL002373MOL006435
Sym Map
SMIT04628SMIT08051SMIT17950
Tcm Id
22690
Pub Chem
7125727692729
Tcmbank
TCMBANKIN039779
Itcmdb Generated
ITX-INGREDIENT-8F23901EF715

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
Alog P
10
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,8-18H2,1-7H3/t21-,22+,28-/m1/s1InChI=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/t21-,22-,28-/m1/s1
Mol Wt
416.6900000000003
Cas Id
54-28-4
Smiles
c1(C([H])([H])[H])c(C([H])([H])[H])c(O[C@](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])C([H])([H])C([ H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C2([H])[H])c2c([H])c1O[H]
37 Flag
37
C Count
28
Mol Log P
8.531840000000003
N Count
0
O Count
2
P Count
0
S Count
0
Version
v1,v2
In Ch Ikey
QUEDXNHFTDJVIY-DQCZWYHMSA-NQUEDXNHFTDJVIY-RZIGYZOXSA-N
Ob Score
15.62115.621042
Suppress
0
Tcm Name
百部
Tcm Name2
直立百部Stemona sessilifolia (Miq.)
Mol2 Path
/TCM_database/9.化痰止咳平喘药(34-34)/3.止咳平喘药(11-11)/百部/直立百部Stemona sessilifolia (Miq.)/Structure/gamma-tocopherol.mol2
Num Hdonors
1
Tcm Name En
BAI BU
Level1 Name
9.化痰止咳平喘药(34-34)
Level2 Name
3.止咳平喘药(11-11)
Num H Donors
1
Drug Likeness
0.37
Num Hacceptors
2
Level1 Name En
cough-suppressing and panting-calming medicinal
Level2 Name En
cough-suppressing and panting-calming medicinal
Isomeric Smiles
CC1=C(C=C2CC[C@@](OC2=C1C)(C)CCC[C@@H](C)CCC[C@H](C)CCCC(C)C)OCC1=C(C=C2CC[C@@](OC2=C1C)(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O
Molecule Weight
416.76
Num H Acceptors
2
Canonical Smiles
CC1=C(C=C2CCC(OC2=C1C)(C)CCCC(C)CCCC(C)CCCC(C)C)O
Herb Alias Names
54-28-4D-gamma-Tocopherol(+)-gamma-Tocopherol7,8-Dimethyltocolo-XylotocopherolGamma tocopherol(R,R,R)-gamma-Tocopherol.gamma.-TocopherolRrr-.gamma.-tocopherol
Molecular Volume
338
Molecular Weight
417
Molecular Formula
C28H48O2
Molecular Formula
C28H48O2
Num Rotatable Bonds
12
Num Rotatable Bonds
12
Molecular Polar Surface Area
29