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
- 6062
- Core Entity Id
- 9922
- Source Entity Count
- 1
- Preferred Name
- 4-hydroxybenzoylcholine
- Name En
- Pubchem Id
- 151252
- Smiles Canonical
- C[N+](C)(C)CCOC(=O)C1=CC=C(C=C1)O
- Molecular Formula
- C12H18NO3(+)
- Molecular Weight
- 224.2800
- Inchikey
- BAPAICNRGIBFJT-UHFFFAOYSA-O
- Inchi
- InChI=1S/C12H17NO3/c1-13(2,3)8-9-16-12(15)10-4-6-11(14)7-5-10/h4-7H,8-9H2,1-3H3/p+1
- Isomeric Smiles
- C[N+](C)(C)CCOC(=O)C1=CC=C(C=C1)O
- Cas Id
- 5094-31-5
- Ob Score
- 2.1468
- Mol Logp
- 1.2552
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.6180
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
4-Hydroxybenzoyl choline
Role
preferred
Source
TCMBank
Preferred
Yes
Name
4-Hydroxybenzoyl choline
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
4-Hydroxybenzoylcholine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
4-hydroxybenzoylcholine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
4-hydroxybenzoylcholine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Choline; o-(4-hydroxybenzoyl)
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Choline; o-(4-hydroxybenzoyl)
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
choline; o-(4-hydroxybenzoyl)
Role
preferred
Source
TCMBank
Preferred
Yes
Name
白芥子
Role
TCM_name
Source
TCMBank
Preferred
No
Name
BAI JIE ZI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
White Mustard Seed
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
2-(4-hydroxybenzoyl)oxyethyl-trimethylazanium
Role
alias
Source
HERB_v2
Preferred
No
Name
4-Hydroxybenzoyl choline
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-Hydroxybenzoyl choline
Role
alias
Source
HERB_v2
Preferred
No
Name
5094-31-5
Role
alias
Source
HERB_v2
Preferred
No
Name
5094-31-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
Parabens-choline
Role
alias
Source
itcmdb_public
Preferred
No
Name
Parabens-choline
Role
alias
Source
HERB_v2
Preferred
No
Name
[2-(4-HYDROXYBENZOYLOXY)ETHYL]TRIMETHYLAZANIUM
Role
alias
Source
itcmdb_public
Preferred
No
Name
p-hydroxybenzoylcholine
Role
alias
Source
HERB_v2
Preferred
No
Name
p-hydroxybenzoylcholine
Role
alias
Source
itcmdb_public
Preferred
No
Name
p-hydroxybenzoylcholine bisulfate
Role
alias
Source
itcmdb_public
Preferred
No
Name
p-hydroxybenzoylcholine bisulfate
Role
alias
Source
HERB_v2
Preferred
No
Name
para-Hydroxybenzoylcholine
Role
alias
Source
itcmdb_public
Preferred
No
Name
para-Hydroxybenzoylcholine
Role
alias
Source
HERB_v2
Preferred
No
Name
4-hydroxybenzoyl choline
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
4-Hydroxybenzoyl cholineCholine; o-(4-hydroxybenzoyl)白芥子BAI JIE ZIWhite Mustard Seed2-(4-hydroxybenzoyl)oxyethyl-trimethylazanium5094-31-5Parabens-choline[2-(4-HYDROXYBENZOYLOXY)ETHYL]TRIMETHYLAZANIUMp-hydroxybenzoylcholinep-hydroxybenzoylcholine bisulfatepara-Hydroxybenzoylcholine
Cross References
Trusted external identifiers retained for this final record.
Cas
5094-31-5
Herb
HBIN010510HBIN020407
Npass
NPC250406
Tcmid
238699821
Tcmsp
MOL013026
Sym Map
SMIT13732
Tcm Id
57497823
Pub Chem
151252
Tcmbank
TCMBANKIN013765TCMBANKIN019458TCMBANKIN029339
Etcm Ingredient
4-Hydroxybenzoyl choline
Itcmdb Generated
ITX-INGREDIENT-C8EE858FA006ITX-INGREDIENT-C9C14778E781
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C12H17NO3/c1-13(2,3)8-9-16-12(15)10-4-6-11(14)7-5-10/h4-7H,8-9H2,1-3H3/p+1
Mol Wt
224.28
Cas Id
5094-31-5
Smiles
C[N+](C)(C)CCOC(=O)C1=CC=C(C=C1)O
Mol Log P
1.2552
Version
v1,v2
In Ch Ikey
BAPAICNRGIBFJT-UHFFFAOYSA-O
Ob Score
2.1468218162.147
Suppress
0
Tcm Name
白芥子
Tcm Name2
BAI JIE ZI
Mol2 Path
/TCM_database/2007_3d_all/09822.mol2
Reference
660
Num Hdonors
1
Tcm Name En
White Mustard Seed
Drug Likeness
0.618
Num Hacceptors
3
Isomeric Smiles
C[N+](C)(C)CCOC(=O)C1=CC=C(C=C1)O
Molecule Weight
224.31
Canonical Smiles
C[N+](C)(C)CCOC(=O)C1=CC=C(C=C1)O
Herb Alias Names
5094-31-5Parabens-cholinepara-Hydroxybenzoylcholine2-(4-hydroxybenzoyl)oxyethyl-trimethylazanium4-Hydroxybenzoyl choline(4-Hydroxybenzoyl)choline[2-(4-HYDROXYBENZOYLOXY)ETHYL]TRIMETHYLAZANIUMp-hydroxybenzoylcholine bisulfatep-hydroxybenzoylcholine
Molecular Weight
224.130
Molecular Weight
0
Molecular Formula
C12H18NO3+
Molecular Formula
C12H18NO3(+)
Molecular Formula
C12H18NO3(+)C12H18NO3+
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.360
Quantitative Estimate Of Drug Likeness（Qed）
0.618