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Ingredient: 1Target: 3Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 10515
- Core Entity Id
- 14850
- Source Entity Count
- 1
- Preferred Name
- Aminoisobutyric acid
- Name En
- Pubchem Id
- 6119
- Smiles Canonical
- CC(C)(C(=O)O)N
- Molecular Formula
- C4H9NO2
- Molecular Weight
- 103.1210
- Inchikey
- FUOOLUPWFVMBKG-UHFFFAOYSA-N
- Inchi
- InChI=1S/C4H9NO2/c1-4(2,5)3(6)7/h5H2,1-2H3,(H,6,7)
- Isomeric Smiles
- CC(C)(C(=O)O)N
- Cas Id
- Ob Score
- Mol Logp
- -0.1917
- Num H Donors
- 2
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.4830
- Polar Surface Area
- 63.3200
- Molecular Volume
- 89.5200
- Alogp
- -2.8490
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Aminoisobutyric acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Aminoisobutyric acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Aminoisobutyric acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
aminoisobutyric acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-Amino-2-methylpropanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Amino-2-methylpropanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Amino-2-methylpropionic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Amino-2-methylpropionic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Aminoisobutyric acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Aminoisobutyric acid
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Methylalanine
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Methylalanine
Role
alias
Source
HERB_v2
Preferred
No
Name
62-57-7
Role
alias
Source
HERB_v2
Preferred
No
Name
62-57-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
ALPHA-AMINOISOBUTYRIC ACID
Role
alias
Source
itcmdb_public
Preferred
No
Name
ALPHA-AMINOISOBUTYRIC ACID
Role
alias
Source
HERB_v2
Preferred
No
Name
Alanine, 2-methyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Alanine, 2-methyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
H-Aib-OH
Role
alias
Source
HERB_v2
Preferred
No
Name
H-Aib-OH
Role
alias
Source
itcmdb_public
Preferred
No
Name
alpha-Aminoisobutanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
alpha-Aminoisobutanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
alpha-Methylalanine
Role
alias
Source
itcmdb_public
Preferred
No
Name
alpha-Methylalanine
Role
alias
Source
HERB_v2
Preferred
No
Name
aminoisobutyricacid
Role
alias
Source
TCMBank
Preferred
No
Name
蘑菇
Role
TCM_name
Source
TCMBank
Preferred
No
Name
MO GU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Mushroom
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2-Amino-2-methylpropanoic acid2-Amino-2-methylpropionic acid2-Aminoisobutyric acid2-Methylalanine62-57-7ALPHA-AMINOISOBUTYRIC ACIDAlanine, 2-methyl-H-Aib-OHalpha-Aminoisobutanoic acidalpha-Methylalanineaminoisobutyricacid蘑菇MO GUMushroom
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN015860
Tcmid
105525591
Pub Chem
6119
Tcmbank
TCMBANKIN023148TCMBANKIN055058
Etcm Ingredient
Aminoisobutyric acid
Itcmdb Generated
ITX-INGREDIENT-0725AA6F3175ITX-INGREDIENT-E5317B1F4A02
Attributes
Merged source attributes and domain-specific metadata.
Ic
1.66449
Jx
3.60555
Jy
3.85003
Bic
0.5929
Cic
1.14285
Phi
1.50258
Sic
0.5929
Log D
-2.843
Sc 0
7
Sc 1
6
Sc 2
9
Alog P
-2.849
Chi 0
6.07735
Chi 1
2.94337
Chi 2
3.52072
In Ch I
InChI=1S/C4H9NO2/c1-4(2,5)3(6)7/h5H2,1-2H3,(H,6,7)
Mol Wt
103.121
Pmi X
22.021
Energy
2.98
Sc 3 C
5
Sc 3 P
6
Smiles
CC(C)(C(=O)O)N
Zagreb
30
Chi 3 C
1.6547
Chi 3 P
1.73205
Chi V 0
4.43281
Chi V 1
1.9664
Chi V 2
2.02684
Kappa 1
7
Kappa 2
1.85185
Kappa 3
2.66666
Mol Log P
-0.1916999999999999
Sc 3 Ch
0
Alog P Mr
19.666
Chi 3 Ch
0
Dipole X
0.0208
Dipole Y
-0.35848
Dipole Z
-0.96391
Iac Mean
1.59191
In Ch Ikey
FUOOLUPWFVMBKG-UHFFFAOYSA-N
Is Chiral
0
Tcm Name
蘑菇
Admet Bbb
-1.292
Chi V 3 C
0.87299
Chi V 3 P
0.5512
Es Sum D O
9.895
Es Sum T N
0
E Adj Equ
36
E Adj Mag
75.0586
Hba Count
1
Hbd Count
1
Iac Total
25.4707
Jurs Rasa
0.43371
Jurs Rncg
0.33446
Jurs Rncs
15.4098
Jurs Rpcg
0.74177
Jurs Rpcs
4.12062
Jurs Rpsa
0.56628
Jurs Sasa
243.357
Jurs Tasa
105.547
Jurs Tpsa
137.81
Num Atoms
7
Num Bonds
6
Num Rings
0
Shadow Xy
27.1905
Shadow Xz
22.3262
Shadow Yz
22.1839
Shadow Nu
1.17758
Tcm Name2
MO GU
V Adj Equ
39.3515
V Adj Mag
43.0196
Mol2 Path
/TCM_database/2003_3d_all/370.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
1.02861
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
8.124
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
6.58999
Kappa 2 Am
1.59606
Kappa 3 Am
2.30556
Num Hdonors
2
Num Chains
4
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
-0.98
Es Sum S Ch3
2.879
Es Sum S Nh2
5.078
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-232.247
Jurs Dpsa 3
45.869
Jurs Fnsa 1
0.97717
Jurs Fnsa 2
-0.96501
Jurs Fnsa 3
-0.18215
Jurs Fpsa 1
0.02282
Jurs Fpsa 2
0.00854
Jurs Fpsa 3
0.00634
Jurs Pnsa 1
237.802
Jurs Pnsa 2
-234.841
Jurs Pnsa 3
-44.3256
Jurs Ppsa 1
5.5551
Jurs Ppsa 3
1.54338
Jurs Wnsa 1
57.8709
Jurs Wnsa 2
-57.1502
Jurs Wnsa 3
-10.787
Jurs Wpsa 1
1.35187
Jurs Wpsa 3
0.37559
Num Pi Bonds
0
Tcm Name En
Mushroom
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
Es Sum Ss Nh2
0
Es Sum Sss Ch
0
Es Sum Sss Nh
0
Es Sum Ssss C
-1.084
Es Sum Ssss N
0
Nplus O Count
3
Num H Donors
2
Admet Alog P98
-0.371
Admet Ext Ppb
-8.50841
Drug Likeness
0.483
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
2
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
9
Num Ring Bonds
0
Organic Count
7
Rad Of Gyration
1.34423
Shadow Xyfrac
0.66098
Shadow Xzfrac
0.62445
Shadow Yzfrac
0.63504
Strain Energy
2.08
Es Count Ss Ch2
0
Es Count Ss Nh2
0
Es Count Sss Ch
0
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
103.063
Molecular Sasa
251.511
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
6.48862
Shadow Ylength
6.33977
Shadow Zlength
5.51009
Admet Bbb Level
3
Isomeric Smiles
CC(C)(C(=O)O)N
Molecular Savol
218.016
Num Atom Classes
6
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.74527
Admet Solubility
0.229
Canonical Smiles
CC(C)(C(=O)O)N
Herb Alias Names
2-Aminoisobutyric acid62-57-72-Methylalanine2-Amino-2-methylpropanoic acidH-Aib-OHALPHA-AMINOISOBUTYRIC ACIDAlanine, 2-methyl-2-Amino-2-methylpropionic acidalpha-Methylalaninealpha-Aminoisobutanoic acid
Minimized Energy
0.9
Molecular Weight
103.060
Molecular Volume
89.52
Molecular Weight
103.12 g/mol
Num Macro Chains
0
Molecular Formula
C4H9NO2
Molecular Formula
C4H9NO2
Molecular Formula
C4H9NO2
Num Rotatable Bonds
1
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
7
Num Explicit Bonds
6
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
0
Num Rotatable Bonds
1
Molecular Polar Sasa
131.524
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-0.416
Admet Ext Hepatotoxic
-4.86479
Admet Unknown Alog P98
0
Molecular Surface Area
135.53
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
63.32
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.522
Admet Ext Ppb Applicability#Md
8.30089
Fda Maximum Daily Dose (Fdamdd)
0.023
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
13.2097
Admet Ext Ppb Applicability#Mdpvalue
0.999914
Molecular Fractional Polar Surface Area
0.467
Admet Ext Hepatotoxic Applicability#Md
4.60779
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000185
Admet Ext Hepatotoxic Applicability#Mdpvalue
1
Quantitative Estimate Of Drug Likeness（Qed）
0.483