Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Trial: 2Herb: 4Ingredient: 1Meta-analysis: 8Target: 4Links: 18
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 12303
- Core Entity Id
- 16844
- Source Entity Count
- 1
- Preferred Name
- Beta-alanine
- Name En
- Pubchem Id
- 239
- Smiles Canonical
- NCCC(=O)O
- Molecular Formula
- C3H7NO2
- Molecular Weight
- 89.0940
- Inchikey
- UCMIRNVEIXFBKS-UHFFFAOYSA-N
- Inchi
- InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6)
- Isomeric Smiles
- C(CN)C(=O)O
- Cas Id
- Ob Score
- Mol Logp
- -0.5802
- Num H Donors
- 2
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.4750
- Polar Surface Area
- 63.3100
- Molecular Volume
- 69.9700
- Alogp
- -3.3970
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Beta-Alanine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Beta-alanine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Beta-alanine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
beta-alanine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
beta-alanine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
沙棘
Role
TCM_name
Source
TCMBank
Preferred
No
Name
sea-buckthorn
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
107-95-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
107-95-9
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Carboxyethylamine
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Carboxyethylamine
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Aminopropanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Aminopropanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Aminopropionic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Aminopropionic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Abufene
Role
alias
Source
itcmdb_public
Preferred
No
Name
Abufene
Role
alias
Source
HERB_v2
Preferred
No
Name
Beta Alanine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Beta Alanine
Role
alias
Source
HERB_v2
Preferred
No
Name
H-beta-Ala-OH
Role
alias
Source
itcmdb_public
Preferred
No
Name
H-beta-Ala-OH
Role
alias
Source
HERB_v2
Preferred
No
Name
beta-Ala
Role
alias
Source
HERB_v2
Preferred
No
Name
beta-Ala
Role
alias
Source
itcmdb_public
Preferred
No
Name
beta-Aminopropionic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
beta-Aminopropionic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
β-alanine
Role
alias
Source
TCMBank
Preferred
No
Name
9.化痰止咳平喘药(34-34)
Role
level1_name
Source
TCMBank
Preferred
No
Name
cough-suppressing and panting-calming medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
1.温化寒痰药(8-8)
Role
level2_name
Source
TCMBank
Preferred
No
Name
cold-phlegm resolving and warming medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
鸢尾
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DAN JI ER YUAN WEI; Lunaria sp.
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Tingit Iris
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
沙棘sea-buckthorn107-95-92-Carboxyethylamine3-Aminopropanoic acid3-Aminopropionic acidAbufeneBeta AlanineH-beta-Ala-OHbeta-Alabeta-Aminopropionic acidβ-alanine9.化痰止咳平喘药(34-34)cough-suppressing and panting-calming medicinal1.温化寒痰药(8-8)cold-phlegm resolving and warming medicinal鸢尾DAN JI ER YUAN WEI; Lunaria sp.Tingit Iris
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN017957
Tcmid
25812833
Sym Map
SMIT22592
Pub Chem
239
Tcmbank
TCMBANKIN043194TCMBANKIN055020
Drug Bank
DB03107
Etcm Ingredient
beta-alanine
Itcmdb Generated
ITX-INGREDIENT-0BF141FDB051ITX-INGREDIENT-6A6D30FAF353ITX-INGREDIENT-4ED799355809
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.58496
Jx
2.6637
Jy
2.88476
Bic
1
Cic
-1e-05
Phi
2.61599
Sic
1
Log D
-3.387
Sc 0
6
Sc 1
5
Sc 2
5
Type
Other ingredients
Alog P
-3.397
Chi 0
4.99156
Chi 1
2.77005
Chi 2
2.18252
In Ch I
InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6)
Mol Wt
89.09399999999998
Pmi X
7.37794
Energy
1.66
Sc 3 C
1
Sc 3 P
3
Smiles
C(O[H])(=O)C([H])([H])C([H])([H])N([H])[H]
Zagreb
20
37 Flag
37
Chi 3 C
0.40824
Chi 3 P
0.86602
Chi V 0
3.34702
Chi V 1
1.68953
Chi V 2
0.93241
C Count
3
Kappa 1
6
Kappa 2
3.2
Kappa 3
5.33333
Mol Log P
-0.5802
N Count
1
O Count
2
P Count
0
Sc 3 Ch
0
S Count
0
Version
v2
Alog P Mr
15.16
Chi 3 Ch
0
Dipole X
-1.53719
Dipole Y
-0.0026
Dipole Z
-0.00062
Iac Mean
1.66918
In Ch Ikey
UCMIRNVEIXFBKS-UHFFFAOYSA-N
Is Chiral
0
Suppress
0
Tcm Name
沙棘
Admet Bbb
-1.461
Chi V 3 C
0.06454
Chi V 3 P
0.3582
Es Sum D O
9.519
Es Sum T N
0
E Adj Equ
24.2738
E Adj Mag
33.2193
Hba Count
1
Hbd Count
1
Iac Total
21.6993
Jurs Rasa
0.27696
Jurs Rncg
0.35729
Jurs Rncs
19.218
Jurs Rpcg
0.8454
Jurs Rpcs
7.75912
Jurs Rpsa
0.72303
Jurs Sasa
224.991
Jurs Tasa
62.3138
Jurs Tpsa
162.677
Num Atoms
6
Num Bonds
5
Num Rings
0
Shadow Xy
27.0096
Shadow Xz
21.0561
Shadow Yz
12.7693
Shadow Nu
2.35021
Tcm Name2
DAN JI ER YUAN WEI; Lunaria sp.
V Adj Equ
30.6866
V Adj Mag
33.2193
Mol2 Path
/TCM_database/9.化痰止咳平喘药(34-34)/1.温化寒痰药(8-8)/沙棘/structure/beta-alanine.mol2
Reference
658
Chi V 3 Ch
0
Dipole Mag
1.53718
Es Sum Aa N
0
Es Sum Aa O
0
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
7.833
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
5.59
Kappa 2 Am
2.80786
Kappa 3 Am
4.9761
Num Hdonors
2
Num Chains
2
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
0
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
0
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.836
Es Sum S Ch3
0
Es Sum S Nh2
4.848
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-82.0075
Jurs Dpsa 3
51.852
Jurs Fnsa 1
0.68224
Jurs Fnsa 2
-0.63341
Jurs Fnsa 3
-0.21331
Jurs Fpsa 1
0.31775
Jurs Fpsa 2
0.09751
Jurs Fpsa 3
0.01715
Jurs Pnsa 1
153.499
Jurs Pnsa 2
-142.512
Jurs Pnsa 3
-47.9927
Jurs Ppsa 1
71.4917
Jurs Ppsa 3
3.85934
Jurs Wnsa 1
34.536
Jurs Wnsa 2
-32.0638
Jurs Wnsa 3
-10.7979
Jurs Wpsa 1
16.085
Jurs Wpsa 3
0.86831
Num Pi Bonds
0
Tcm Name En
sea-buckthorn
Level1 Name
9.化痰止咳平喘药(34-34)
Level2 Name
1.温化寒痰药(8-8)
Admet Psa 2 D
64.656
Es Count Aa N
0
Es Count Aa O
0
Es Count D Nh
0
Es Count Dd C
0
Es Count Ds N
0
Es Count S Oh
1
Es Count Ss O
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.3
Es Sum Ss Nh2
0
Es Sum Sss Ch
0
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
3
Num H Donors
2
Admet Alog P98
-0.918
Admet Ext Ppb
-7.34416
Drug Likeness
0.475
Es Count Aa Ch
0
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
0
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
1
Es Count S Ch3
0
Es Count S Nh2
1
Es Count S Nh3
0
Es Count Ss Nh
0
Es Count Sss N
0
Es Sum Sssss P
0
Num Hacceptors
2
Num Fragments
1
Num Hydrogens
7
Num Ring Bonds
0
Organic Count
6
Rad Of Gyration
1.26738
Shadow Xyfrac
0.66153
Shadow Xzfrac
0.775
Shadow Yzfrac
0.73504
Strain Energy
1.84
Es Count Ss Ch2
2
Es Count Ss Nh2
0
Es Count Sss Ch
0
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
89.0477
Molecular Sasa
248.362
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
7.99082
Shadow Ylength
5.10941
Shadow Zlength
3.40003
Level1 Name En
cough-suppressing and panting-calming medicinal
Level2 Name En
cold-phlegm resolving and warming medicinal
Admet Bbb Level
3
Isomeric Smiles
C(CN)C(=O)O
Molecular Savol
216.526
Num Atom Classes
6
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.7887
Admet Solubility
1.008
Canonical Smiles
C(CN)C(=O)O
Herb Alias Names
3-Aminopropanoic acid107-95-93-Aminopropionic acidBeta AlanineAbufeneH-beta-Ala-OHbeta-Aminopropionic acid2-Carboxyethylaminebeta-Ala
Minimized Energy
-0.18
Molecular Weight
89.050
Molecular Volume
69.97
Molecular Weight
89.0932
Num Macro Chains
0
Molecular Formula
C3H7NO2
Molecular Formula
C3H7NO2
Molecular Formula
C3H7NO2
Num Rotatable Bonds
2
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
6
Num Explicit Bonds
5
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
0
Num Rotatable Bonds
2
Molecular Polar Sasa
131.524
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
0.18
Admet Ext Hepatotoxic
-6.12588
Admet Unknown Alog P98
0
Molecular Surface Area
108.22
Num Explicit Hydrogens
0
Num H Donors Lipinski
3
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
5
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
3
Molecular Polar Surface Area
63.31
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.529
Admet Ext Ppb Applicability#Md
8.74836
Fda Maximum Daily Dose (Fdamdd)
0.030
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
14.5324
Admet Ext Ppb Applicability#Mdpvalue
0.998994
Molecular Fractional Polar Surface Area
0.585
Admet Ext Hepatotoxic Applicability#Md
7.4081
Admet Ext Cyp2 D6 Applicability#Mdpvalue
7e-06
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.978753
Quantitative Estimate Of Drug Likeness（Qed）
0.475