Relationship Network
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Herb: 6Ingredient: 1Links: 6
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 15286
- Core Entity Id
- 20157
- Source Entity Count
- 1
- Preferred Name
- Coryneine chloride
- Name En
- Pubchem Id
- 3085010
- Smiles Canonical
- C[N+](C)(C)CCC1=CC(=C(C=C1)O)O.[I-]
- Molecular Formula
- C11H18INO2
- Molecular Weight
- 323.1740
- Inchikey
- STRPASWIRWRZKX-UHFFFAOYSA-N
- Inchi
- InChI=1S/C11H17NO2.HI/c1-12(2,3)7-6-9-4-5-10(13)11(14)8-9;/h4-5,8H,6-7H2,1-3H3,(H-,13,14);1H
- Isomeric Smiles
- C[N+](C)(C)CCC1=CC(=C(C=C1)O)O.[I-]
- Cas Id
- Ob Score
- Mol Logp
- -1.6495
- Num H Donors
- 2
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.3980
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Coryneine Chloride
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Coryneine Chloride
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Coryneine chloride
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Coryneine chloride
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
coryneine chloride
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-(3,4-dihydroxyphenyl)ethyl-trimethylazanium
Role
alias
Source
HERB_v2
Preferred
No
Name
2-(3,4-dihydroxyphenyl)ethyl-trimethylazanium
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,4-Dihydroxy-N,N,N-trimethylbenzeneethanaminium iodide
Role
alias
Source
HERB_v2
Preferred
No
Name
3,4-Dihydroxy-N,N,N-trimethylbenzeneethanaminium iodide
Role
alias
Source
itcmdb_public
Preferred
No
Name
52336-53-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
52336-53-5
Role
alias
Source
HERB_v2
Preferred
No
Name
Benzeneethanaminium, 3,4-dihydroxy-N,N,N-trimethyl-, iodide
Role
alias
Source
itcmdb_public
Preferred
No
Name
Benzeneethanaminium, 3,4-dihydroxy-N,N,N-trimethyl-, iodide
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL69925
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL69925
Role
alias
Source
itcmdb_public
Preferred
No
Name
Coryneine iodide
Role
alias
Source
HERB_v2
Preferred
No
Name
Coryneine iodide
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC 42278
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC42278
Role
alias
Source
itcmdb_public
Preferred
No
Name
Z1416163905
Role
alias
Source
itcmdb_public
Preferred
No
Name
Z1416163905
Role
alias
Source
HERB_v2
Preferred
No
Name
iodide
Role
alias
Source
HERB_v2
Preferred
No
Name
iodide
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2-(3,4-dihydroxyphenyl)ethyl-trimethylazanium3,4-Dihydroxy-N,N,N-trimethylbenzeneethanaminium iodide52336-53-5Benzeneethanaminium, 3,4-dihydroxy-N,N,N-trimethyl-, iodideCHEMBL69925Coryneine iodideNSC 42278NSC42278Z1416163905iodide
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN021570
Tcmid
23791
Sym Map
SMIT01892
Tcm Id
16139165185468
Pub Chem
3085010
Tcmbank
TCMBANKIN001590
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C11H17NO2.HI/c1-12(2,3)7-6-9-4-5-10(13)11(14)8-9;/h4-5,8H,6-7H2,1-3H3,(H-,13,14);1H
Mol Wt
323.174
Smiles
C[N+](C)(C)CCC1=CC(=C(C=C1)O)O.[I-]
Mol Log P
-1.649499999999999
Version
v1,v2
In Ch Ikey
STRPASWIRWRZKX-UHFFFAOYSA-N
Suppress
0
Num Hdonors
2
Drug Likeness
0.398
Num Hacceptors
2
Isomeric Smiles
C[N+](C)(C)CCC1=CC(=C(C=C1)O)O.[I-]
Canonical Smiles
C[N+](C)(C)CCC1=CC(=C(C=C1)O)O.[I-]
Herb Alias Names
52336-53-53,4-Dihydroxy-N,N,N-trimethylbenzeneethanaminium iodideNSC 42278Benzeneethanaminium, 3,4-dihydroxy-N,N,N-trimethyl-, iodide2-(3,4-dihydroxyphenyl)ethyl-trimethylazaniumiodideCoryneine iodideCHEMBL69925NSC42278NSC-42278Z1416163905
Molecular Formula
C11H18INO2
Num Rotatable Bonds
3