Relationship Network
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Herb: 7Ingredient: 1Target: 1Links: 8
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 33375
- Core Entity Id
- 40290
- Source Entity Count
- 1
- Preferred Name
- Sinapine bisulfate
- Name En
- Pubchem Id
- 131750864
- Smiles Canonical
- C[N+](C)(C)CCOC(=O)C=CC1=CC(=C(C(=C1)OC)O)OC
- Molecular Formula
- C16H24NO5+
- Molecular Weight
- 310.3700
- Inchikey
- HUJXHFRXWWGYQH-UHFFFAOYSA-O
- Inchi
- InChI=1S/C16H23NO5.H2O4S/c1-17(2,3)8-9-22-15(18)7-6-12-10-13(20-4)16(19)14(11-12)21-5;1-5(2,3)4/h6-7,10-11H,8-9H2,1-5H3;(H2,1,2,3,4)
- Isomeric Smiles
- C[N+](C)(C)CCOC(=O)/C=C/C1=CC(=C(C(=C1)OC)O)OC.OS(=O)(=O)[O-]
- Cas Id
- Ob Score
- Mol Logp
- 0.6766
- Num H Donors
- 1
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.2190
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Sinapine Bisulfate
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Sinapine Bisulfate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Sinapine bisulfate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Sinapine bisulfate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Sinapine bisulfate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Sinapine bisulphate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Sinapine bisulphate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
sinapine bisulfate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
sinapine bisulphate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Choline hydrogen sulfate, 4-hydroxy-3,5-dimethoxycinnamate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Choline hydrogen sulfate, 4-hydroxy-3,5-dimethoxycinnamate
Role
alias
Source
HERB_v2
Preferred
No
Name
Choline, sulfate (1:1), 4-hydroxy-3,5-dimethoxycinnamate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Choline, sulfate (1:1), 4-hydroxy-3,5-dimethoxycinnamate
Role
alias
Source
HERB_v2
Preferred
No
Name
Ethanaminium, 2-((3-(4-hydroxy-3,5-dimethoxyphenyl)-1-oxo-2-propen-1-yl)oxy)-N,N,N-trimethyl-, sulfate (1:1)
Role
alias
Source
HERB_v2
Preferred
No
Name
Ethanaminium, 2-((3-(4-hydroxy-3,5-dimethoxyphenyl)-1-oxo-2-propen-1-yl)oxy)-N,N,N-trimethyl-, sulfate (1:1)
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ethanaminium, 2-((3-(4-hydroxy-3,5-dimethoxyphenyl)-1-oxo-2-propenyl)oxy)-N,N,N-trimethyl-, sulfate (1:1) (salt)
Role
alias
Source
HERB_v2
Preferred
No
Name
Ethanaminium, 2-((3-(4-hydroxy-3,5-dimethoxyphenyl)-1-oxo-2-propenyl)oxy)-N,N,N-trimethyl-, sulfate (1:1) (salt)
Role
alias
Source
itcmdb_public
Preferred
No
Name
R7213H64QL
Role
alias
Source
itcmdb_public
Preferred
No
Name
R7213H64QL
Role
alias
Source
HERB_v2
Preferred
No
Name
Sinapine acid sulfate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Sinapine acid sulfate
Role
alias
Source
HERB_v2
Preferred
No
Name
Sinapine acid sulfate anhydrous
Role
alias
Source
itcmdb_public
Preferred
No
Name
Sinapine acid sulfate anhydrous
Role
alias
Source
HERB_v2
Preferred
No
Name
Sinapine acid sulfate anhydrous [MI]
Role
alias
Source
HERB_v2
Preferred
No
Name
Sinapine acid sulfate anhydrous [MI]
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-R7213H64QL
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-R7213H64QL
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Sinapine bisulphateCholine hydrogen sulfate, 4-hydroxy-3,5-dimethoxycinnamateCholine, sulfate (1:1), 4-hydroxy-3,5-dimethoxycinnamateEthanaminium, 2-((3-(4-hydroxy-3,5-dimethoxyphenyl)-1-oxo-2-propen-1-yl)oxy)-N,N,N-trimethyl-, sulfate (1:1)Ethanaminium, 2-((3-(4-hydroxy-3,5-dimethoxyphenyl)-1-oxo-2-propenyl)oxy)-N,N,N-trimethyl-, sulfate (1:1) (salt)R7213H64QLSinapine acid sulfateSinapine acid sulfate anhydrousSinapine acid sulfate anhydrous [MI]UNII-R7213H64QL
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN044065HBIN044066
Npass
NPC136281
Tcmid
19902
Sym Map
SMIT17718
Tcm Id
23909
Pub Chem
131750864133082937
Tcmbank
TCMBANKIN011185TCMBANKIN038443
Etcm Ingredient
Sinapine bisulfate
Itcmdb Generated
ITX-INGREDIENT-E833202346C9
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C16H23NO5.H2O4S/c1-17(2,3)8-9-22-15(18)7-6-12-10-13(20-4)16(19)14(11-12)21-5;1-5(2,3)4/h6-7,10-11H,8-9H2,1-5H3;(H2,1,2,3,4)InChI=1S/C16H23NO5/c1-17(2,3)8-9-22-15(18)7-6-12-10-13(20-4)16(19)14(11-12)21-5/h6-7,10-11H,8-9H2,1-5H3/p+1
Mol Wt
310.3700000000001407.4410000000001
Smiles
C[N+](C)(C)CCOC(=O)C=CC1=CC(=C(C(=C1)OC)O)OCC[N+](C)(C)CCOC(=O)C=CC1=CC(=C(C(=C1)OC)O)OC.OS(=O)(=O)[O-]
Mol Log P
0.67660000000000051.672
Version
v1,v2
In Ch Ikey
HUJXHFRXWWGYQH-UHFFFAOYSA-ORQGZAGFHWUFMIQ-UHFFFAOYSA-N
Suppress
0
Mol2 Path
/TCM_database/2007_3d_all/19918.mol2
Reference
5501
Num Hdonors
12
Drug Likeness
0.2190.471
Num Hacceptors
58
Isomeric Smiles
C[N+](C)(C)CCOC(=O)/C=C/C1=CC(=C(C(=C1)OC)O)OC.OS(=O)(=O)[O-]C[N+](C)(C)CCOC(=O)/C=C\C1=CC(=C(C(=C1)OC)O)OC
Canonical Smiles
C[N+](C)(C)CCOC(=O)C=CC1=CC(=C(C(=C1)OC)O)OCC[N+](C)(C)CCOC(=O)C=CC1=CC(=C(C(=C1)OC)O)OC.OS(=O)(=O)[O-]
Herb Alias Names
Sinapine acid sulfateSinapine acid sulfate anhydrousR7213H64QLSinapine acid sulfate anhydrous [MI]Choline hydrogen sulfate, 4-hydroxy-3,5-dimethoxycinnamateCholine, sulfate (1:1), 4-hydroxy-3,5-dimethoxycinnamateEthanaminium, 2-((3-(4-hydroxy-3,5-dimethoxyphenyl)-1-oxo-2-propen-1-yl)oxy)-N,N,N-trimethyl-, sulfate (1:1)Ethanaminium, 2-((3-(4-hydroxy-3,5-dimethoxyphenyl)-1-oxo-2-propenyl)oxy)-N,N,N-trimethyl-, sulfate (1:1) (salt)UNII-R7213H64QL
Molecular Weight
310.160
Molecular Weight
310.36 g/mol407.4 g/mol
Molecular Formula
C16H24NO5+
Molecular Formula
C16H24NO5+C16H25NO9S
Molecular Formula
C16H24NO5+C16H25NO9S
Num Rotatable Bonds
7
Fda Maximum Daily Dose (Fdamdd)
0.621
Quantitative Estimate Of Drug Likeness（Qed）
0.471