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Herb: 2Ingredient: 1Target: 12Links: 14
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 27771
- Core Entity Id
- 34051
- Source Entity Count
- 1
- Preferred Name
- N,n-dimethylphenylalanine
- Name En
- Pubchem Id
- 11830289
- Smiles Canonical
- CN(C)C(CC1=CC=CC=C1)C(=O)O
- Molecular Formula
- C11H15NO2
- Molecular Weight
- 193.2460
- Inchikey
- HOGIQTACRLIOHC-JTQLQIEISA-N
- Inchi
- InChI=1S/C11H15NO2/c1-12(2)10(11(13)14)8-9-6-4-3-5-7-9/h3-7,10H,8H2,1-2H3,(H,13,14)/t10-/m0/s1
- Isomeric Smiles
- CN(C)[C@@H](CC1=CC=CC=C1)C(=O)O
- Cas Id
- 17469-89-5
- Ob Score
- 87.1120
- Mol Logp
- 1.2439
- Num H Donors
- 1
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.7820
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
N,N-Dimethyl-L-Phenylalanine
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
N,N-Dimethyl-L-Phenylalanine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
N,N-Dimethyl-L-phenylalanine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
N,N-Dimethyl-L-phenylalanine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
N,N-Dimethylphenylalanine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
N,n-dimethyl-l-phenylalanine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
N,n-dimethyl-l-phenylalanine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
N,n-dimethylphenylalanine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
N,n-dimethylphenylalanine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(2S)-2-(Dimethylamino)-3-Phenylpropanoic Acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S)-2-(Dimethylamino)-3-Phenylpropanoic Acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(S)-2-(Dimethylamino)-3-phenylpropanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(S)-2-(Dimethylamino)-3-phenylpropanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
17469-89-5
Role
alias
Source
HERB_v2
Preferred
No
Name
17469-89-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
Alanine, N,N-dimethyl-3-phenyl-, L-
Role
alias
Source
HERB_v2
Preferred
No
Name
Alanine, N,N-dimethyl-3-phenyl-, L-
Role
alias
Source
itcmdb_public
Preferred
No
Name
L-Phenylalanine, N,N-dimethyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
L-Phenylalanine, N,N-dimethyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
MFCD00082539
Role
alias
Source
HERB_v2
Preferred
No
Name
MFCD00082539
Role
alias
Source
itcmdb_public
Preferred
No
Name
N,N-Dimethyl-L-phenylalanine
Role
alias
Source
HERB_v2
Preferred
No
Name
N,N-Dimethyl-L-phenylalanine
Role
alias
Source
itcmdb_public
Preferred
No
Name
N,N-Dimethylphenylalanine
Role
alias
Source
itcmdb_public
Preferred
No
Name
N,N-Dimethylphenylalanine
Role
alias
Source
HERB_v2
Preferred
No
Name
Phenylalanine, N,N-dimethyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
Phenylalanine, N,N-dimethyl-
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
N,N-Dimethyl-L-Phenylalanine(2S)-2-(Dimethylamino)-3-Phenylpropanoic Acid(S)-2-(Dimethylamino)-3-phenylpropanoic acid17469-89-5Alanine, N,N-dimethyl-3-phenyl-, L-L-Phenylalanine, N,N-dimethyl-MFCD00082539Phenylalanine, N,N-dimethyl-
Cross References
Trusted external identifiers retained for this final record.
Cas
17469-89-5
Herb
HBIN037143HBIN037145
Tcmid
6393
Tcmsp
MOL013044
Sym Map
SMIT13749
Pub Chem
11830289
Tcmbank
TCMBANKIN022019TCMBANKIN061285
Etcm Ingredient
N,N-Dimethyl-L-phenylalanine
Itcmdb Generated
ITX-INGREDIENT-37A308ABC09BITX-INGREDIENT-966C360537A1
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C11H15NO2/c1-12(2)10(11(13)14)8-9-6-4-3-5-7-9/h3-7,10H,8H2,1-2H3,(H,13,14)/t10-/m0/s1
Mol Wt
193.246
Cas Id
17469-89-5
Smiles
CN(C)C(CC1=CC=CC=C1)C(=O)O
Mol Log P
1.2439
Version
v1,v2
In Ch Ikey
HOGIQTACRLIOHC-JTQLQIEISA-N
Ob Score
87.11287.11240487.11240422
Suppress
0
Tcm Name
黄颖匹马伯
Tcm Name2
HUANG YING PI MA BO
Mol2 Path
/TCM_database/2007_3d_all/06394.mol2
Reference
2180
Num Hdonors
1
Tcm Name En
Yellow Hardpeel Puff-ball*
Drug Likeness
0.782
Num Hacceptors
2
Isomeric Smiles
CN(C)[C@@H](CC1=CC=CC=C1)C(=O)O
Molecule Weight
193.27
Canonical Smiles
CN(C)C(CC1=CC=CC=C1)C(=O)O
Herb Alias Names
17469-89-5L-Phenylalanine, N,N-dimethyl-Phenylalanine, N,N-dimethyl-(S)-2-(Dimethylamino)-3-phenylpropanoic acid(2S)-2-(Dimethylamino)-3-Phenylpropanoic AcidN,N-DimethylphenylalanineMFCD00082539Alanine, N,N-dimethyl-3-phenyl-, L-L-Phenylalanine,N,N-dimethyl-
Molecular Weight
193.110
Molecular Weight
193.24
Molecular Formula
C11H15NO2
Molecular Formula
C11H15NO2
Molecular Formula
C11H15NO2
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.020
Quantitative Estimate Of Drug Likeness（Qed）
0.782