Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 9975
- Core Entity Id
- 14254
- Source Entity Count
- 1
- Preferred Name
- Alanyl-asparagine
- Name En
- Pubchem Id
- 1549441
- Smiles Canonical
- CC(C(=O)NC(CC(=O)N)C(=O)O)N
- Molecular Formula
- C7H13N3O4
- Molecular Weight
- 203.1980
- Inchikey
- CCUAQNUWXLYFRA-IMJSIDKUSA-N
- Inchi
- InChI=1S/C7H13N3O4/c1-3(8)6(12)10-4(7(13)14)2-5(9)11/h3-4H,2,8H2,1H3,(H2,9,11)(H,10,12)(H,13,14)/t3-,4-/m0/s1
- Isomeric Smiles
- C[C@@H](C(=O)N[C@@H](CC(=O)N)C(=O)O)N
- Cas Id
- Ob Score
- Mol Logp
- -2.2216
- Num H Donors
- 4
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.4010
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Alanyl- Asparagine
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Alanyl- Asparagine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Alanyl- asparagine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Alanyl-asparagine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Alanyl-asparagine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
31796-57-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
31796-57-3
Role
alias
Source
HERB_v2
Preferred
No
Name
A-N Dipeptide
Role
alias
Source
itcmdb_public
Preferred
No
Name
AN dipeptide
Role
alias
Source
HERB_v2
Preferred
No
Name
Asparagine, alanyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Asparagine, alanyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:73330
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:73330
Role
alias
Source
itcmdb_public
Preferred
No
Name
H-ALA-ASN-OH
Role
alias
Source
HERB_v2
Preferred
No
Name
H-ALA-ASN-OH
Role
alias
Source
itcmdb_public
Preferred
No
Name
L-alanyl-L-asparagine
Role
alias
Source
HERB_v2
Preferred
No
Name
L-alanyl-L-asparagine
Role
alias
Source
itcmdb_public
Preferred
No
Name
N2-L-Alanylasparagine
Role
alias
Source
HERB_v2
Preferred
No
Name
N2-L-Alanylasparagine
Role
alias
Source
itcmdb_public
Preferred
No
Name
ala-asn
Role
alias
Source
HERB_v2
Preferred
No
Name
ala-asn
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Alanyl- Asparagine31796-57-3A-N DipeptideAN dipeptideAsparagine, alanyl-CHEBI:73330H-ALA-ASN-OHL-alanyl-L-asparagineN2-L-Alanylasparagineala-asn
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN015038
Tcmid
35140
Sym Map
SMIT22227
Pub Chem
1549441
Tcmbank
TCMBANKIN010729
Itcmdb Generated
ITX-INGREDIENT-711A86FB4632
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C7H13N3O4/c1-3(8)6(12)10-4(7(13)14)2-5(9)11/h3-4H,2,8H2,1H3,(H2,9,11)(H,10,12)(H,13,14)/t3-,4-/m0/s1
Mol Wt
203.198
Smiles
CC(C(=O)NC(CC(=O)N)C(=O)O)N
Mol Log P
-2.221599999999999
Version
v2
In Ch Ikey
CCUAQNUWXLYFRA-IMJSIDKUSA-N
Suppress
0
Num Hdonors
4
Drug Likeness
0.401
Num Hacceptors
4
Isomeric Smiles
C[C@@H](C(=O)N[C@@H](CC(=O)N)C(=O)O)N
Canonical Smiles
CC(C(=O)NC(CC(=O)N)C(=O)O)N
Herb Alias Names
ala-asnH-ALA-ASN-OHL-alanyl-L-asparagine31796-57-3AN dipeptideA-N DipeptideAsparagine, alanyl-CHEBI:73330N2-L-Alanylasparagine
Molecular Weight
203.2 g/mol
Molecular Formula
C7H13N3O4
Molecular Formula
C7H13N3O4
Num Rotatable Bonds
5