Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 5Links: 6
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 24259
- Core Entity Id
- 30151
- Source Entity Count
- 1
- Preferred Name
- L-beta-cyanoalanine
- Name En
- Pubchem Id
- 439742
- Smiles Canonical
- C(C#N)C(C(=O)O)N
- Molecular Formula
- C4H6N2O2
- Molecular Weight
- 114.1040
- Inchikey
- BXRLWGXPSRYJDZ-VKHMYHEASA-N
- Inchi
- InChI=1S/C4H6N2O2/c5-2-1-3(6)4(7)8/h3H,1,6H2,(H,7,8)/t3-/m0/s1
- Isomeric Smiles
- C(C#N)[C@@H](C(=O)O)N
- Cas Id
- Ob Score
- Mol Logp
- -0.6880
- Num H Donors
- 2
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.4970
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
L--beta-Cyanoalanine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
L-beta-cyanoalanine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
L-beta-cyanoalanine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(2S)-2-amino-3-cyanopropanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S)-2-amino-3-cyanopropanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
.beta.-Cyano-L-alanine
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Cyano-L-alanine
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Cyano-L-alanine
Role
alias
Source
HERB_v2
Preferred
No
Name
6232-19-5
Role
alias
Source
HERB_v2
Preferred
No
Name
6232-19-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
B75AJA4DCJ
Role
alias
Source
itcmdb_public
Preferred
No
Name
B75AJA4DCJ
Role
alias
Source
HERB_v2
Preferred
No
Name
H-BETA-CYANO-ALA-OH
Role
alias
Source
HERB_v2
Preferred
No
Name
H-BETA-CYANO-ALA-OH
Role
alias
Source
itcmdb_public
Preferred
No
Name
L-3-Cyanoalanine
Role
alias
Source
HERB_v2
Preferred
No
Name
L-3-Cyanoalanine
Role
alias
Source
itcmdb_public
Preferred
No
Name
L-Alanine, 3-cyano-
Role
alias
Source
HERB_v2
Preferred
No
Name
L-Alanine, 3-cyano-
Role
alias
Source
itcmdb_public
Preferred
No
Name
beta-Cyano-L-alanine
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
L--beta-Cyanoalanine(2S)-2-amino-3-cyanopropanoic acid.beta.-Cyano-L-alanine3-Cyano-L-alanine6232-19-5B75AJA4DCJH-BETA-CYANO-ALA-OHL-3-CyanoalanineL-Alanine, 3-cyano-beta-Cyano-L-alanine
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN032799
Npass
NPC232152
Tcmid
4451
Pub Chem
439742
Etcm Ingredient
L--beta-Cyanoalanine
Itcmdb Generated
ITX-INGREDIENT-F4AAE4FAB91B
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C4H6N2O2/c5-2-1-3(6)4(7)8/h3H,1,6H2,(H,7,8)/t3-/m0/s1
Mol Wt
114.104
Mol Log P
-0.6880200000000001
In Ch Ikey
BXRLWGXPSRYJDZ-VKHMYHEASA-N
Num Hdonors
2
Drug Likeness
0.497
Num Hacceptors
3
Isomeric Smiles
C(C#N)[C@@H](C(=O)O)N
Canonical Smiles
C(C#N)C(C(=O)O)N
Herb Alias Names
beta-Cyano-L-alanine6232-19-53-Cyano-L-alanineL-Alanine, 3-cyano-(2S)-2-amino-3-cyanopropanoic acidL-3-CyanoalanineB75AJA4DCJH-BETA-CYANO-ALA-OH.beta.-Cyano-L-alanine
Molecular Weight
114.040
Molecular Formula
C4H6N2O2
Molecular Formula
C4H6N2O2
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.010
Quantitative Estimate Of Drug Likeness（Qed）
0.497