Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 6Ingredient: 1Target: 7Links: 13
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 10483
- Core Entity Id
- 14813
- Source Entity Count
- 1
- Preferred Name
- Tocopherylquinone
- Name En
- Pubchem Id
- 15561185
- Smiles Canonical
- CC1=C(C(=O)C(=C(C1=O)C)CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O)C
- Molecular Formula
- C29H50O3
- Molecular Weight
- 446.7160
- Inchikey
- LTVDFSLWFKLJDQ-IEOSBIPESA-N
- Inchi
- InChI=1S/C29H50O3/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8,32)19-17-26-25(7)27(30)23(5)24(6)28(26)31/h20-22,32H,9-19H2,1-8H3/t21-,22-,29-/m1/s1
- Isomeric Smiles
- CC1=C(C(=O)C(=C(C1=O)C)CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O)C
- Cas Id
- Ob Score
- 35.9071
- Mol Logp
- 7.7614
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 15
- Drug Likeness
- 0.2610
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Alpha-Tocopherylquinone
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Α-Tocopheryl Quinone
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Alpha-Tocopherylquinone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Alpha-tocopherylquinone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Alpha-tocopherylquinone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Tocopherylquinone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Tocopherylquinone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
alpha-tocopherylquinone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
tocopherylquinone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Α-Tocopheryl Quinone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
α-tocopheryl quinone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2-[(3R,7R,11R)-3-hydroxy-3,7,11,15-tetramethylhexadecyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-[(3R,7R,11R)-3-hydroxy-3,7,11,15-tetramethylhexadecyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
7559-04-8
Role
alias
Source
HERB_v2
Preferred
No
Name
7559-04-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
ALPHA-TOCOPHERYLQUINONE
Role
alias
Source
itcmdb_public
Preferred
No
Name
ALPHA-TOCOPHERYLQUINONE
Role
alias
Source
HERB_v2
Preferred
No
Name
D-alpha-tocopherylquinone
Role
alias
Source
itcmdb_public
Preferred
No
Name
D-alpha-tocopherylquinone
Role
alias
Source
HERB_v2
Preferred
No
Name
Metarene
Role
alias
Source
HERB_v2
Preferred
No
Name
Metarene
Role
alias
Source
itcmdb_public
Preferred
No
Name
Tocopherylquinone
Role
alias
Source
itcmdb_public
Preferred
No
Name
Tocopherylquinone
Role
alias
Source
HERB_v2
Preferred
No
Name
Tocoquinone
Role
alias
Source
itcmdb_public
Preferred
No
Name
Tocoquinone
Role
alias
Source
HERB_v2
Preferred
No
Name
alpha-Tocopherol quinone
Role
alias
Source
TCMBank
Preferred
No
Name
alpha-Tocopheroquinone
Role
alias
Source
HERB_v2
Preferred
No
Name
alpha-Tocopheroquinone
Role
alias
Source
itcmdb_public
Preferred
No
Name
alpha-Tocoquinone
Role
alias
Source
itcmdb_public
Preferred
No
Name
alpha-Tocoquinone
Role
alias
Source
HERB_v2
Preferred
No
Name
alpha-tocopherolquinone
Role
alias
Source
itcmdb_public
Preferred
No
Name
alpha-tocopherolquinone
Role
alias
Source
HERB_v2
Preferred
No
Name
α-tocopheryl quinone
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Alpha-TocopherylquinoneΑ-Tocopheryl Quinone2-[(3R,7R,11R)-3-hydroxy-3,7,11,15-tetramethylhexadecyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione7559-04-8D-alpha-tocopherylquinoneMetareneTocoquinonealpha-Tocopherol quinonealpha-Tocopheroquinonealpha-Tocoquinonealpha-tocopherolquinone
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN015728HBIN046507
Npass
NPC61473NPC67301
Tcmid
2437132900
Tcmsp
MOL010862
Sym Map
SMIT02110SMIT11836
Tcm Id
6860
Pub Chem
155611852734086
Tcmbank
TCMBANKIN019153TCMBANKIN024417
Drug Bank
DB14094
Etcm Ingredient
α-tocopheryl quinone
Itcmdb Generated
ITX-INGREDIENT-865B242A911C
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C29H50O3/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8,32)19-17-26-25(7)27(30)23(5)24(6)28(26)31/h20-22,32H,9-19H2,1-8H3/t21-,22-,29-/m1/s1
Mol Wt
446.7160000000003
Smiles
CC1=C(C(=O)C(=C(C1=O)C)CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O)C
Mol Log P
7.761400000000011
Version
v1v1,v2
In Ch Ikey
LTVDFSLWFKLJDQ-IEOSBIPESA-N
Ob Score
35.90707262
Suppress
0
Num Hdonors
1
Drug Likeness
0.261
Num Hacceptors
3
Isomeric Smiles
CC1=C(C(=O)C(=C(C1=O)C)CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O)C
Molecule Weight
446.79
Canonical Smiles
CC1=C(C(=O)C(=C(C1=O)C)CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O)C
Herb Alias Names
7559-04-8TocopherylquinoneD-alpha-tocopherylquinonealpha-tocopherolquinoneMetareneTocoquinonealpha-Tocoquinonealpha-Tocopheroquinone2-[(3R,7R,11R)-3-hydroxy-3,7,11,15-tetramethylhexadecyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
Molecular Weight
446.380
Molecular Weight
446.7 g/mol
Molecular Formula
C29H50O3
Molecular Formula
C29H50O3
Molecular Formula
C29H50O3
Num Rotatable Bonds
15
Fda Maximum Daily Dose (Fdamdd)
0.064
Quantitative Estimate Of Drug Likeness（Qed）
0.252