Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 4Ingredient: 1Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 33528
- Core Entity Id
- 40460
- Source Entity Count
- 1
- Preferred Name
- Solamin
- Name En
- Pubchem Id
- 8478
- Smiles Canonical
- CC(C)(C)CC(C)(C)C1=CC=C(C=C1)OCCOCC[N+](C)(C)CC2=CC=CC=C2.[Cl-]
- Molecular Formula
- C27H42ClNO2
- Molecular Weight
- 448.0910
- Inchikey
- UREZNYTWGJKWBI-UHFFFAOYSA-M
- Inchi
- InChI=1S/C27H42NO2.ClH/c1-26(2,3)22-27(4,5)24-13-15-25(16-14-24)30-20-19-29-18-17-28(6,7)21-23-11-9-8-10-12-23;/h8-16H,17-22H2,1-7H3;1H/q+1;/p-1
- Isomeric Smiles
- CC(C)(C)CC(C)(C)C1=CC=C(C=C1)OCCOCC[N+](C)(C)CC2=CC=CC=C2.[Cl-]
- Cas Id
- Ob Score
- Mol Logp
- 3.0764
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 11
- Drug Likeness
- 0.3890
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Solamin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Solamin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Solamin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
solamin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
121-54-0
Role
alias
Source
HERB_v2
Preferred
No
Name
121-54-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
Benzethoniumchloride
Role
alias
Source
itcmdb_public
Preferred
No
Name
Disilyn
Role
alias
Source
itcmdb_public
Preferred
No
Name
Disilyn
Role
alias
Source
HERB_v2
Preferred
No
Name
Hyamine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Hyamine
Role
alias
Source
HERB_v2
Preferred
No
Name
Kylacol
Role
alias
Source
HERB_v2
Preferred
No
Name
Kylacol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Phemeride
Role
alias
Source
HERB_v2
Preferred
No
Name
Phemeride
Role
alias
Source
itcmdb_public
Preferred
No
Name
Phemerol Chloride
Role
alias
Source
HERB_v2
Preferred
No
Name
Phemerol Chloride
Role
alias
Source
itcmdb_public
Preferred
No
Name
Phemithyn
Role
alias
Source
itcmdb_public
Preferred
No
Name
Phemithyn
Role
alias
Source
HERB_v2
Preferred
No
Name
Quatrachlor
Role
alias
Source
itcmdb_public
Preferred
No
Name
Quatrachlor
Role
alias
Source
HERB_v2
Preferred
No
Name
benzethonium chloride
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
121-54-0BenzethoniumchlorideDisilynHyamineKylacolPhemeridePhemerol ChloridePhemithynQuatrachlorbenzethonium chloride
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN044268
Tcmid
20035
Pub Chem
8478
Tcmbank
TCMBANKIN007078
Etcm Ingredient
Solamin
Itcmdb Generated
ITX-INGREDIENT-E0BC5CD24FAC
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C27H42NO2.ClH/c1-26(2,3)22-27(4,5)24-13-15-25(16-14-24)30-20-19-29-18-17-28(6,7)21-23-11-9-8-10-12-23;/h8-16H,17-22H2,1-7H3;1H/q+1;/p-1
Mol Wt
448.0910000000002
Smiles
CC(C)(C)CC(C)(C)C1=CC=C(C=C1)OCCOCC[N+](C)(C)CC2=CC=CC=C2.[Cl-]
Mol Log P
3.076400000000001
In Ch Ikey
UREZNYTWGJKWBI-UHFFFAOYSA-M
Num Hdonors
0
Drug Likeness
0.389
Num Hacceptors
2
Isomeric Smiles
CC(C)(C)CC(C)(C)C1=CC=C(C=C1)OCCOCC[N+](C)(C)CC2=CC=CC=C2.[Cl-]
Canonical Smiles
CC(C)(C)CC(C)(C)C1=CC=C(C=C1)OCCOCC[N+](C)(C)CC2=CC=CC=C2.[Cl-]
Herb Alias Names
benzethonium chloride121-54-0HyaminePhemerol ChloridePhemerideBenzethoniumchlorideQuatrachlorDisilynKylacolPhemithyn
Molecular Weight
564.480
Molecular Weight
448.1 g/mol
Molecular Formula
C35H64O5
Molecular Formula
C27H42NO2.Cl
Molecular Formula
C27H42ClNO2
Num Rotatable Bonds
11
Fda Maximum Daily Dose (Fdamdd)
0.056
Quantitative Estimate Of Drug Likeness（Qed）
0.098