Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Target: 12Links: 14
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 40086
- Core Entity Id
- 79976
- Source Entity Count
- 1
- Preferred Name
- 1ycorenium a
- Name En
- Pubchem Id
- 123989
- Smiles Canonical
- C[N+](C)(C)CCOC(=O)CCCCCCC(=O)OCC[N+](C)(C)C.[I-].[I-]
- Molecular Formula
- C18H38I2N2O4
- Molecular Weight
- 600.3200
- Inchikey
- NLKOQMGXIGBXQR-UHFFFAOYSA-L
- Inchi
- InChI=1S/C18H38N2O4.2HI/c1-19(2,3)13-15-23-17(21)11-9-7-8-10-12-18(22)24-16-14-20(4,5)6;;/h7-16H2,1-6H3;2*1H/q+2;;/p-2
- Isomeric Smiles
- C[N+](C)(C)CCOC(=O)CCCCCCC(=O)OCC[N+](C)(C)C.[I-].[I-]
- Cas Id
- Ob Score
- Mol Logp
- -4.1662
- Num H Donors
- 0
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 13
- Drug Likeness
- 0.0930
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
1ycorenium A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1ycorenium a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
1ycorenium a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
3810-71-7
Role
alias
Source
HERB_v2
Preferred
No
Name
3810-71-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
7262-79-5
Role
alias
Source
HERB_v2
Preferred
No
Name
7262-79-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
Bis-(2-trimethylaminoethyl)suberate diiodide
Role
alias
Source
HERB_v2
Preferred
No
Name
Bis-(2-trimethylaminoethyl)suberate diiodide
Role
alias
Source
itcmdb_public
Preferred
No
Name
Corconium
Role
alias
Source
HERB_v2
Preferred
No
Name
Corconium
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ethanaminium, 2,2'-((1,8-dioxo-1,8-octanediyl)bis(oxy))bis(N,N,N-trimethyl-, diiodide
Role
alias
Source
HERB_v2
Preferred
No
Name
Ethanaminium, 2,2'-((1,8-dioxo-1,8-octanediyl)bis(oxy))bis(N,N,N-trimethyl-, diiodide
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL1980845
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL1980845
Role
alias
Source
itcmdb_public
Preferred
No
Name
Suberyldicholine diiodide
Role
alias
Source
HERB_v2
Preferred
No
Name
Suberyldicholine diiodide
Role
alias
Source
itcmdb_public
Preferred
No
Name
diiodide
Role
alias
Source
HERB_v2
Preferred
No
Name
diiodide
Role
alias
Source
itcmdb_public
Preferred
No
Name
subecholine
Role
alias
Source
HERB_v2
Preferred
No
Name
subecholine
Role
alias
Source
itcmdb_public
Preferred
No
Name
trimethyl-[2-[8-oxo-8-[2-(trimethylazaniumyl)ethoxy]octanoyl]oxyethyl]azanium
Role
alias
Source
HERB_v2
Preferred
No
Name
trimethyl-[2-[8-oxo-8-[2-(trimethylazaniumyl)ethoxy]octanoyl]oxyethyl]azanium
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
3810-71-77262-79-5Bis-(2-trimethylaminoethyl)suberate diiodideCorconiumEthanaminium, 2,2'-((1,8-dioxo-1,8-octanediyl)bis(oxy))bis(N,N,N-trimethyl-, diiodideSCHEMBL1980845Suberyldicholine diiodidediiodidesubecholinetrimethyl-[2-[8-oxo-8-[2-(trimethylazaniumyl)ethoxy]octanoyl]oxyethyl]azanium
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN003371
Tcmid
39147
Pub Chem
123989
Tcmbank
TCMBANKIN018400
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C18H38N2O4.2HI/c1-19(2,3)13-15-23-17(21)11-9-7-8-10-12-18(22)24-16-14-20(4,5)6;;/h7-16H2,1-6H3;2*1H/q+2;;/p-2
Mol Wt
600.32
Smiles
C[N+](C)(C)CCOC(=O)CCCCCCC(=O)OCC[N+](C)(C)C.[I-].[I-]
Mol Log P
-4.166199999999998
In Ch Ikey
NLKOQMGXIGBXQR-UHFFFAOYSA-L
Num Hdonors
0
Drug Likeness
0.093
Num Hacceptors
4
Isomeric Smiles
C[N+](C)(C)CCOC(=O)CCCCCCC(=O)OCC[N+](C)(C)C.[I-].[I-]
Canonical Smiles
C[N+](C)(C)CCOC(=O)CCCCCCC(=O)OCC[N+](C)(C)C.[I-].[I-]
Herb Alias Names
subecholineCorconiumSuberyldicholine diiodide3810-71-7Bis-(2-trimethylaminoethyl)suberate diiodide7262-79-5Ethanaminium, 2,2'-((1,8-dioxo-1,8-octanediyl)bis(oxy))bis(N,N,N-trimethyl-, diiodidetrimethyl-[2-[8-oxo-8-[2-(trimethylazaniumyl)ethoxy]octanoyl]oxyethyl]azaniumdiiodidesuberyldi-choline diiodideSCHEMBL1980845
Molecular Formula
C18H38I2N2O4
Molecular Formula
C18H38I2N2O4
Num Rotatable Bonds
13