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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 24129
- Core Entity Id
- 30005
- Source Entity Count
- 1
- Preferred Name
- L-alpha-amino-gamma-oxalylaminobutyric acid
- Name En
- Pubchem Id
- 441441
- Smiles Canonical
- C(CNC(=O)C(=O)O)C(C(=O)O)N
- Molecular Formula
- C6H10N2O5
- Molecular Weight
- 190.1550
- Inchikey
- DSBZQNMJXKJWTO-VKHMYHEASA-N
- Inchi
- InChI=1S/C6H10N2O5/c7-3(5(10)11)1-2-8-4(9)6(12)13/h3H,1-2,7H2,(H,8,9)(H,10,11)(H,12,13)/t3-/m0/s1
- Isomeric Smiles
- C(CNC(=O)C(=O)O)[C@@H](C(=O)O)N
- Cas Id
- Ob Score
- Mol Logp
- -2.0108
- Num H Donors
- 4
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.3790
- Polar Surface Area
- 129.7200
- Molecular Volume
- 140.9700
- Alogp
- -4.4790
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
L-alpha-amino-gamma-oxalylaminobutyric acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
L-alpha-amino-gamma-oxalylaminobutyric acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
l-alpha-amino-gamma-oxalylaminobutyric acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2S)-2-amino-4-(oxaloamino)butanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S)-2-amino-4-(oxaloamino)butanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S)-2-amino-4-[(carboxycarbonyl)amino]butanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S)-2-amino-4-[(carboxycarbonyl)amino]butanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Amino-4-((carboxycarbonyl)amino)butanoic acid, (2S)-
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Amino-4-((carboxycarbonyl)amino)butanoic acid, (2S)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
66592-71-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
66592-71-0
Role
alias
Source
HERB_v2
Preferred
No
Name
8Y7VF854DH
Role
alias
Source
itcmdb_public
Preferred
No
Name
8Y7VF854DH
Role
alias
Source
HERB_v2
Preferred
No
Name
Butanoic acid, 2-amino-4-((carboxycarbonyl)amino)-, (2S)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Butanoic acid, 2-amino-4-((carboxycarbonyl)amino)-, (2S)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
C08266
Role
alias
Source
HERB_v2
Preferred
No
Name
C08266
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-8Y7VF854DH
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-8Y7VF854DH
Role
alias
Source
itcmdb_public
Preferred
No
Name
宿根香豌豆
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Acacia sp.
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
EverIasting Pea
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
l-α-amino-γ-oxalylaminobutyricacid
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(2S)-2-amino-4-(oxaloamino)butanoic acid(2S)-2-amino-4-[(carboxycarbonyl)amino]butanoic acid2-Amino-4-((carboxycarbonyl)amino)butanoic acid, (2S)-66592-71-08Y7VF854DHButanoic acid, 2-amino-4-((carboxycarbonyl)amino)-, (2S)-C08266UNII-8Y7VF854DH宿根香豌豆Acacia sp.EverIasting Peal-α-amino-γ-oxalylaminobutyricacid
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN032574HBIN032575
Npass
NPC170192
Tcmid
105725589
Pub Chem
441441
Tcmbank
TCMBANKIN005062TCMBANKIN055059TCMBANKIN057982
Itcmdb Generated
ITX-INGREDIENT-9B51C081166B
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.18083
Jx
3.39585
Jy
3.6951
Bic
0.81415
Cic
0.5196
Phi
4.81603
Sic
0.85958
Log D
-5.935
Sc 0
13
Sc 1
12
Sc 2
15
Alog P
-4.479
Chi 0
10.4307
Chi 1
5.94726
Chi 2
5.3735
In Ch I
InChI=1S/C6H10N2O5/c7-3(5(10)11)1-2-8-4(9)6(12)13/h3H,1-2,7H2,(H,8,9)(H,10,11)(H,12,13)/t3-/m0/s1
Mol Wt
190.155
Pmi X
31.1889
Energy
6.9
Sc 3 C
4
Sc 3 P
14
Smiles
C(CNC(=O)C(=O)O)C(C(=O)O)N
Zagreb
54
Chi 3 C
1.13807
Chi 3 P
3.59507
Chi V 0
6.68808
Chi V 1
3.44339
Chi V 2
2.29445
Kappa 1
13
Kappa 2
6.45333
Kappa 3
6.12244
Mol Log P
-2.010799999999999
Sc 3 Ch
0
Alog P Mr
34.259
Chi 3 Ch
0
Dipole X
-4.47652
Dipole Y
0.92417
Dipole Z
-1.1102
Iac Mean
1.81318
In Ch Ikey
DSBZQNMJXKJWTO-VKHMYHEASA-N
Is Chiral
0
Tcm Name
宿根香豌豆
Chi V 3 C
0.26723
Chi V 3 P
1.25233
Es Sum D O
30.499
Es Sum T N
0
E Adj Equ
106.313
E Adj Mag
147.207
Hba Count
3
Hbd Count
2
Iac Total
41.7032
Jurs Rasa
0.14629
Jurs Rncg
0.15896
Jurs Rncs
7.8347
Jurs Rpcg
0.33408
Jurs Rpcs
3.22764
Jurs Rpsa
0.8537
Jurs Sasa
361.565
Jurs Tasa
52.8942
Jurs Tpsa
308.671
Num Atoms
13
Num Bonds
12
Num Rings
0
Shadow Xy
52.8683
Shadow Xz
38.0772
Shadow Yz
18.9422
Shadow Nu
3.06665
Tcm Name2
Acacia sp.
V Adj Equ
99.6227
V Adj Mag
110.039
Mol2 Path
/TCM_database/2003_3d_all/372.mol2
Reference
658
Chi V 3 Ch
0
Dipole Mag
4.7038
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
16.399
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
11.69
Kappa 2 Am
5.35572
Kappa 3 Am
5.01295
Num Hdonors
4
Num Chains
5
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
0
Num Rings7
0
Num Rings8
0
Es Count D O
3
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
-3.967
Es Sum S Ch3
0
Es Sum S Nh2
5.08
Es Sum S Nh3
0
Es Sum Ss Nh
1.986
Es Sum Sss N
0
Jurs Dpsa 1
-243.218
Jurs Dpsa 3
93.2124
Jurs Fnsa 1
0.83633
Jurs Fnsa 2
-1.73894
Jurs Fnsa 3
-0.23051
Jurs Fpsa 1
0.16366
Jurs Fpsa 2
0.16957
Jurs Fpsa 3
0.02729
Jurs Pnsa 1
302.391
Jurs Pnsa 2
-628.74
Jurs Pnsa 3
-83.3423
Jurs Ppsa 1
59.1739
Jurs Ppsa 3
9.87015
Jurs Wnsa 1
109.334
Jurs Wnsa 2
-227.331
Jurs Wnsa 3
-30.1337
Jurs Wpsa 1
21.3952
Jurs Wpsa 3
3.5687
Num Pi Bonds
0
Tcm Name En
EverIasting Pea
Admet Psa 2 D
132.883
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
2
Es Count Ss O
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.077
Es Sum Ss Nh2
0
Es Sum Sss Ch
-1.089
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
7
Num H Donors
4
Admet Alog P98
-2.001
Admet Ext Ppb
-9.9855
Drug Likeness
0.379
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
3
Es Count S Ch3
0
Es Count S Nh2
1
Es Count S Nh3
0
Es Count Ss Nh
1
Es Count Sss N
0
Es Sum Sssss P
0
Num Hacceptors
4
Num Fragments
1
Num Hydrogens
10
Num Ring Bonds
0
Organic Count
13
Rad Of Gyration
2.47968
Shadow Xyfrac
0.65144
Shadow Xzfrac
0.70549
Shadow Yzfrac
0.71577
Strain Energy
6.32
Es Count Ss Ch2
2
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
190.059
Molecular Sasa
351.302
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.8652
Shadow Ylength
6.30814
Shadow Zlength
4.1952
Admet Bbb Level
4
Isomeric Smiles
C(CNC(=O)C(=O)O)[C@@H](C(=O)O)N
Molecular Savol
309.26
Num Atom Classes
13
Num Bridge Bonds
0
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
-5.72595
Admet Solubility
0.855
Canonical Smiles
C(CNC(=O)C(=O)O)C(C(=O)O)N
Herb Alias Names
66592-71-0UNII-8Y7VF854DH8Y7VF854DH(2S)-2-amino-4-(oxaloamino)butanoic acid2-Amino-4-((carboxycarbonyl)amino)butanoic acid, (2S)-Butanoic acid, 2-amino-4-((carboxycarbonyl)amino)-, (2S)-C08266(2S)-2-amino-4-[(carboxycarbonyl)amino]butanoic acid(2S)-2-amino-4-((carboxycarbonyl)amino)butanoic acid
Minimized Energy
0.58
Molecular Volume
140.97
Molecular Weight
190.15 g/mol
Num Macro Chains
0
Molecular Formula
C6H10N2O5
Molecular Formula
C6H10N2O5
Num Rotatable Bonds
4
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
13
Num Explicit Bonds
12
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
0
Num Rotatable Bonds
5
Molecular Polar Sasa
235.791
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-1.113
Admet Ext Hepatotoxic
-6.39622
Admet Unknown Alog P98
0
Molecular Surface Area
199.7
Num Explicit Hydrogens
0
Num H Donors Lipinski
5
Num Pseudo Stereo Atoms
0
Admet Absorption Level
2
Admet Solubility Level
5
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
7
Molecular Polar Surface Area
129.72
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.671
Admet Ext Ppb Applicability#Md
15.3217
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
16.7986
Admet Ext Ppb Applicability#Mdpvalue
0
Molecular Fractional Polar Surface Area
0.649
Admet Ext Hepatotoxic Applicability#Md
8.3427
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.772211