Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Target: 12Links: 25
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 47608
- Core Entity Id
- 90619
- Source Entity Count
- 1
- Preferred Name
- Thiamine
- Name En
- Pubchem Id
- 46856306
- Smiles Canonical
- [H+].CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCO.[Cl-].[Cl-]
- Molecular Formula
- C12H17N4OS+
- Molecular Weight
- 337.3000
- Inchikey
- DPJRMOMPQZCRJU-UHFFFAOYSA-M
- Inchi
- InChI=1S/C12H17N4OS.2ClH/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13;;/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15);2*1H/q+1;;/p-1
- Isomeric Smiles
- Cas Id
- 59-43-8
- Ob Score
- 19.8701
- Mol Logp
- -5.2718
- Num H Donors
- 3
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 4
- Drug Likeness
- Polar Surface Area
- 104.0000
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Thiamine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Thiamine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Thiamine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(Riboflavin)
Role
alias
Source
TCMBank
Preferred
No
Name
thiamine
Role
alias
Source
TCMBank
Preferred
No
Name
thiamine chloride
Role
alias
Source
TCMBank
Preferred
No
Name
vitamin b1
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(Riboflavin)thiamine chloridevitamin b1
Cross References
Trusted external identifiers retained for this final record.
Cas
59-43-8
Herb
HBIN046299
Tcmid
32058
Tcmsp
MOL006077
Sym Map
SMIT07755
Pub Chem
46856306
Tcmbank
TCMBANKIN025687
Etcm Ingredient
Thiamine
Itcmdb Generated
ITX-INGREDIENT-4D16CE5ACD9B
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
Smiles
[H+].CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCO.[Cl-].[Cl-]
Version
v1,v2
Ob Score
19.8700975919.870098
Suppress
0
Molecule Weight
265.4
Molecular Weight
265.110
Molecular Weight
337.3 g/mol
Molecular Formula
C12H17N4OS+
Molecular Formula
C12H18Cl2N4OS
Fda Maximum Daily Dose (Fdamdd)
0.881
Quantitative Estimate Of Drug Likeness（Qed）
0.702