Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Target: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 10118
- Core Entity Id
- 14410
- Source Entity Count
- 1
- Preferred Name
- Allithiamine
- Name En
- Pubchem Id
- 12358373
- Smiles Canonical
- CC1=NC=C(C(=N1)N)CN(C=O)C(=C(CCO)SSCC=C)C
- Molecular Formula
- C15H22N4O2S2
- Molecular Weight
- 354.5010
- Inchikey
- WNCAVNGLACHSRZ-KAMYIIQDSA-N
- Inchi
- InChI=1S/C15H22N4O2S2/c1-4-7-22-23-14(5-6-20)11(2)19(10-21)9-13-8-17-12(3)18-15(13)16/h4,8,10,20H,1,5-7,9H2,2-3H3,(H2,16,17,18)/b14-11-
- Isomeric Smiles
- CC1=NC=C(C(=N1)N)CN(C=O)/C(=C(/CCO)\SSCC=C)/C
- Cas Id
- Ob Score
- Mol Logp
- 2.5069
- Num H Donors
- 2
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 10
- Drug Likeness
- 0.2890
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Allithiamine
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Allithiamine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Allithiamine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Allithiamine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Allithiamine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Allithiamine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
DA SHAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
554-44-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
554-44-9
Role
alias
Source
HERB_v2
Preferred
No
Name
83SWN21920
Role
alias
Source
itcmdb_public
Preferred
No
Name
83SWN21920
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1NUQW1
Role
alias
Source
TCMBank
Preferred
No
Name
AC1NUQW1
Role
alias
Source
SymMap_v2
Preferred
No
Name
AC1Q6QNO
Role
alias
Source
TCMBank
Preferred
No
Name
AC1Q6QNO
Role
alias
Source
SymMap_v2
Preferred
No
Name
Formamide, N-((4-amino-2-methyl-5-pyrimidinyl)methyl)-N-(4-hydroxy-1-methyl-2-(2-propenyldithio)-1-butenyl)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Formamide, N-((4-amino-2-methyl-5-pyrimidinyl)methyl)-N-(4-hydroxy-1-methyl-2-(2-propenyldithio)-1-butenyl)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
N-((4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL)-N-((1Z)-4-HYDROXY-1-METHYL-2-(PROP-2-EN-1-YLDISULFANYL)BUT-1-EN-1-YL)FORMAMIDE
Role
alias
Source
HERB_v2
Preferred
No
Name
N-((4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL)-N-((1Z)-4-HYDROXY-1-METHYL-2-(PROP-2-EN-1-YLDISULFANYL)BUT-1-EN-1-YL)FORMAMIDE
Role
alias
Source
itcmdb_public
Preferred
No
Name
N-(4-Amino-2-methyl-5-pyrimidinylmethyl)-N-(2-allyldithio-4-hydroxy-1-methyl-1-butenyl)formamid
Role
alias
Source
HERB_v2
Preferred
No
Name
N-(4-Amino-2-methyl-5-pyrimidinylmethyl)-N-(2-allyldithio-4-hydroxy-1-methyl-1-butenyl)formamid
Role
alias
Source
itcmdb_public
Preferred
No
Name
N-[(4-amino-2-methylpyrimidin-5-yl)methyl]-N-[(E)-2-(ethenyldisulfanyl)-4-hydroxybut-1-enyl]formamide
Role
alias
Source
SymMap_v2
Preferred
No
Name
N-[(4-amino-2-methylpyrimidin-5-yl)methyl]-N-[(E)-2-(ethenyldisulfanyl)-4-hydroxybut-1-enyl]formamide
Role
alias
Source
TCMBank
Preferred
No
Name
N-[(4-amino-2-methylpyrimidin-5-yl)methyl]-N-[(Z)-5-hydroxy-3-(prop-2-enyldisulfanyl)pent-2-en-2-yl]formamide
Role
alias
Source
HERB_v2
Preferred
No
Name
N-[(4-amino-2-methylpyrimidin-5-yl)methyl]-N-[(Z)-5-hydroxy-3-(prop-2-enyldisulfanyl)pent-2-en-2-yl]formamide
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC-369217
Role
alias
Source
TCMBank
Preferred
No
Name
NSC369217
Role
alias
Source
SymMap_v2
Preferred
No
Name
THIAMINE ALLYL DISULFIDE
Role
alias
Source
HERB_v2
Preferred
No
Name
THIAMINE ALLYL DISULFIDE
Role
alias
Source
itcmdb_public
Preferred
No
Name
Thiamin-allyl-disulfid
Role
alias
Source
HERB_v2
Preferred
No
Name
Thiamin-allyl-disulfid
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-83SWN21920
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-83SWN21920
Role
alias
Source
itcmdb_public
Preferred
No
Name
ZINC1587093
Role
alias
Source
SymMap_v2
Preferred
No
Name
ZINC1587093
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
DA SHAN554-44-983SWN21920AC1NUQW1AC1Q6QNOFormamide, N-((4-amino-2-methyl-5-pyrimidinyl)methyl)-N-(4-hydroxy-1-methyl-2-(2-propenyldithio)-1-butenyl)-N-((4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL)-N-((1Z)-4-HYDROXY-1-METHYL-2-(PROP-2-EN-1-YLDISULFANYL)BUT-1-EN-1-YL)FORMAMIDEN-(4-Amino-2-methyl-5-pyrimidinylmethyl)-N-(2-allyldithio-4-hydroxy-1-methyl-1-butenyl)formamidN-[(4-amino-2-methylpyrimidin-5-yl)methyl]-N-[(E)-2-(ethenyldisulfanyl)-4-hydroxybut-1-enyl]formamideN-[(4-amino-2-methylpyrimidin-5-yl)methyl]-N-[(Z)-5-hydroxy-3-(prop-2-enyldisulfanyl)pent-2-en-2-yl]formamideNSC-369217NSC369217THIAMINE ALLYL DISULFIDEThiamin-allyl-disulfidUNII-83SWN21920ZINC1587093
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN015204
Tcmid
923
Sym Map
SMIT14237
Pub Chem
123583733037212
Tcmbank
TCMBANKIN045399
Etcm Ingredient
Allithiamine
Itcmdb Generated
ITX-INGREDIENT-5350C06DE3AA
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C15H22N4O2S2/c1-4-7-22-23-14(5-6-20)11(2)19(10-21)9-13-8-17-12(3)18-15(13)16/h4,8,10,20H,1,5-7,9H2,2-3H3,(H2,16,17,18)/b14-11-
Mol Wt
354.5010000000001
Mol Log P
2.506920000000001
Version
v1,v2
In Ch Ikey
WNCAVNGLACHSRZ-KAMYIIQDSA-N
Suppress
0
Tcm Name2
DA SHAN
Mol2 Path
/TCM_database/2007_3d_all/00923.mol2
Reference
6
Num Hdonors
2
Drug Likeness
0.289
Num Hacceptors
7
Isomeric Smiles
CC1=NC=C(C(=N1)N)CN(C=O)/C(=C(/CCO)\SSCC=C)/C
Canonical Smiles
CC1=NC=C(C(=N1)N)CN(C=O)C(=C(CCO)SSCC=C)C
Herb Alias Names
554-44-9Thiamin-allyl-disulfidN-[(4-amino-2-methylpyrimidin-5-yl)methyl]-N-[(Z)-5-hydroxy-3-(prop-2-enyldisulfanyl)pent-2-en-2-yl]formamideUNII-83SWN2192083SWN21920THIAMINE ALLYL DISULFIDEN-(4-Amino-2-methyl-5-pyrimidinylmethyl)-N-(2-allyldithio-4-hydroxy-1-methyl-1-butenyl)formamidFormamide, N-((4-amino-2-methyl-5-pyrimidinyl)methyl)-N-(4-hydroxy-1-methyl-2-(2-propenyldithio)-1-butenyl)-N-((4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL)-N-((1Z)-4-HYDROXY-1-METHYL-2-(PROP-2-EN-1-YLDISULFANYL)BUT-1-EN-1-YL)FORMAMIDE
Molecular Weight
354.120
Molecular Weight
354.5 g/mol
Molecule Formula
C15H22N4O2S2
Molecular Formula
C15H22N4O2S2
Molecular Formula
C15H22N4O2S2
Num Rotatable Bonds
10
Fda Maximum Daily Dose (Fdamdd)
0.702
Quantitative Estimate Of Drug Likeness（Qed）
0.259