Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 2Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 33502
- Core Entity Id
- 40429
- Source Entity Count
- 1
- Preferred Name
- Smilaxin
- Name En
- Pubchem Id
- 9434
- Smiles Canonical
- C[N+](C)(CCCCCC[N+](C)(C)C1C2=CC=CC=C2C3=CC=CC=C13)C4C5=CC=CC=C5C6=CC=CC=C46.[Br-].[Br-]
- Molecular Formula
- C36H42Br2N2
- Molecular Weight
- 662.5540
- Inchikey
- WDEFPRUEZRUYNW-UHFFFAOYSA-L
- Inchi
- InChI=1S/C36H42N2.2BrH/c1-37(2,35-31-21-11-7-17-27(31)28-18-8-12-22-32(28)35)25-15-5-6-16-26-38(3,4)36-33-23-13-9-19-29(33)30-20-10-14-24-34(30)36;;/h7-14,17-24,35-36H,5-6,15-16,25-26H2,1-4H3;2*1H/q+2;;/p-2
- Isomeric Smiles
- C[N+](C)(CCCCCC[N+](C)(C)C1C2=CC=CC=C2C3=CC=CC=C13)C4C5=CC=CC=C5C6=CC=CC=C46.[Br-].[Br-]
- Cas Id
- Ob Score
- Mol Logp
- 2.2476
- Num H Donors
- 0
- Num H Acceptors
- 0
- Num Rotatable Bonds
- 9
- Drug Likeness
- 0.1910
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Smilaxin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Smilaxin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Smilaxin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Smilaxin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
smilaxin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
317-52-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
317-52-2
Role
alias
Source
HERB_v2
Preferred
No
Name
B64NJG83K2
Role
alias
Source
HERB_v2
Preferred
No
Name
B64NJG83K2
Role
alias
Source
itcmdb_public
Preferred
No
Name
Hexafluorenium bromide
Role
alias
Source
HERB_v2
Preferred
No
Name
Hexafluorenium bromide
Role
alias
Source
itcmdb_public
Preferred
No
Name
Hexafluorenium bromide [USAN]
Role
alias
Source
HERB_v2
Preferred
No
Name
Hexafluorenium bromide [USAN]
Role
alias
Source
itcmdb_public
Preferred
No
Name
Hexafluorenium dibromide
Role
alias
Source
itcmdb_public
Preferred
No
Name
Hexafluorenium dibromide
Role
alias
Source
HERB_v2
Preferred
No
Name
Hexafluronium bromide
Role
alias
Source
itcmdb_public
Preferred
No
Name
Hexafluronium bromide
Role
alias
Source
HERB_v2
Preferred
No
Name
Hexamethylenebis(fluoren-9-yldimethylammonium) dibromide
Role
alias
Source
itcmdb_public
Preferred
No
Name
Hexamethylenebis(fluoren-9-yldimethylammonium) dibromide
Role
alias
Source
HERB_v2
Preferred
No
Name
Milaxen
Role
alias
Source
itcmdb_public
Preferred
No
Name
Milaxen
Role
alias
Source
HERB_v2
Preferred
No
Name
Mylaxen
Role
alias
Source
HERB_v2
Preferred
No
Name
Mylaxen
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC-19477
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC-19477
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
317-52-2B64NJG83K2Hexafluorenium bromideHexafluorenium bromide [USAN]Hexafluorenium dibromideHexafluronium bromideHexamethylenebis(fluoren-9-yldimethylammonium) dibromideMilaxenMylaxenNSC-19477
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN044220
Tcmid
24997
Sym Map
SMIT26830
Tcm Id
931
Pub Chem
9434
Tcmbank
TCMBANKIN035571
Itcmdb Generated
ITX-INGREDIENT-ADEEC6ABE80C
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C36H42N2.2BrH/c1-37(2,35-31-21-11-7-17-27(31)28-18-8-12-22-32(28)35)25-15-5-6-16-26-38(3,4)36-33-23-13-9-19-29(33)30-20-10-14-24-34(30)36;;/h7-14,17-24,35-36H,5-6,15-16,25-26H2,1-4H3;2*1H/q+2;;/p-2
Mol Wt
662.5540000000003
Smiles
C[N+](C)(CCCCCC[N+](C)(C)C1C2=CC=CC=C2C3=CC=CC=C13)C4C5=CC=CC=C5C6=CC=CC=C46.[Br-].[Br-]
Mol Log P
2.247600000000002
Version
v2
In Ch Ikey
WDEFPRUEZRUYNW-UHFFFAOYSA-L
Suppress
0
Num Hdonors
0
Drug Likeness
0.191
Num Hacceptors
0
Isomeric Smiles
C[N+](C)(CCCCCC[N+](C)(C)C1C2=CC=CC=C2C3=CC=CC=C13)C4C5=CC=CC=C5C6=CC=CC=C46.[Br-].[Br-]
Canonical Smiles
C[N+](C)(CCCCCC[N+](C)(C)C1C2=CC=CC=C2C3=CC=CC=C13)C4C5=CC=CC=C5C6=CC=CC=C46.[Br-].[Br-]
Herb Alias Names
Hexafluorenium bromideHexafluronium bromideMylaxen317-52-2Hexafluorenium dibromideNSC-19477Hexafluorenium bromide [USAN]B64NJG83K2MilaxenHexamethylenebis(fluoren-9-yldimethylammonium) dibromide
Molecular Weight
0
Molecular Formula
C36H42Br2N2
Molecular Formula
C36H42Br2N2
Num Rotatable Bonds
9