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Herb: 2Ingredient: 1Target: 4Links: 6
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 10260
- Core Entity Id
- 14563
- Source Entity Count
- 1
- Preferred Name
- Alpha,beta-diaminopropionic acid
- Name En
- Pubchem Id
- 364
- Smiles Canonical
- NC[C@H](N)C(=O)O
- Molecular Formula
- C3H8N2O2
- Molecular Weight
- 104.1090
- Inchikey
- PECYZEOJVXMISF-UHFFFAOYSA-N
- Inchi
- InChI=1S/C3H8N2O2/c4-1-2(5)3(6)7/h2H,1,4-5H2,(H,6,7)
- Isomeric Smiles
- C(C(C(=O)O)N)N
- Cas Id
- Ob Score
- Mol Logp
- -1.6430
- Num H Donors
- 3
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.3920
- Polar Surface Area
- 89.3400
- Molecular Volume
- 83.3400
- Alogp
- -4.3390
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Alpha,beta-diaminopropionic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Alpha,beta-diaminopropionic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
alpha,beta-Diaminopropionic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
alpha,beta-Diaminopropionic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
王瓜子
Role
TCM_name
Source
TCMBank
Preferred
No
Name
WANG GUA ZI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Japanese Snakegourd Seed
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
2,3-DIAMINOPROPIONOIC ACID
Role
alias
Source
HERB_v2
Preferred
No
Name
2,3-DIAMINOPROPIONOIC ACID
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,3-diaminopropanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,3-diaminopropanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
2,3-diaminopropionate
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,3-diaminopropionate
Role
alias
Source
HERB_v2
Preferred
No
Name
2,3-diaminopropionic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
2,3-diaminopropionic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Aminoalanine
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Aminoalanine
Role
alias
Source
itcmdb_public
Preferred
No
Name
515-94-6
Role
alias
Source
HERB_v2
Preferred
No
Name
515-94-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
Alanine, 3-amino-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Alanine, 3-amino-
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:18383
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:18383
Role
alias
Source
HERB_v2
Preferred
No
Name
DL-2,3-diaminopropionic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
DL-2,3-diaminopropionic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
DL-3-Aminoalanine
Role
alias
Source
itcmdb_public
Preferred
No
Name
DL-3-Aminoalanine
Role
alias
Source
HERB_v2
Preferred
No
Name
α,β-diaminopropionicacid
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
王瓜子WANG GUA ZIJapanese Snakegourd Seed2,3-DIAMINOPROPIONOIC ACID2,3-diaminopropanoic acid2,3-diaminopropionate2,3-diaminopropionic acid3-Aminoalanine515-94-6Alanine, 3-amino-CHEBI:18383DL-2,3-diaminopropionic acidDL-3-Aminoalanineα,β-diaminopropionicacid
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN015398
Tcmid
308935351
Pub Chem
364
Tcmbank
TCMBANKIN044144
Etcm Ingredient
alpha,beta-Diaminopropionic acid
Itcmdb Generated
ITX-INGREDIENT-616215FD9BC9
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.80735
Jx
3.14582
Jy
3.40529
Bic
1
Cic
-1e-05
Phi
2.50597
Sic
1
Log D
-4.402
Sc 0
7
Sc 1
6
Sc 2
7
Alog P
-4.339
Chi 0
5.8618
Chi 1
3.18073
Chi 2
2.62954
In Ch I
InChI=1S/C3H8N2O2/c4-1-2(5)3(6)7/h2H,1,4-5H2,(H,6,7)
Mol Wt
104.109
Pmi X
14.9806
Energy
3.49
Sc 3 C
2
Sc 3 P
6
Smiles
N([H])([H])C([H])([H])[C@]([H])(N([H])[H])C(=O)O[H]
Zagreb
26
Chi 3 C
0.56903
Chi 3 P
1.78202
Chi V 0
3.79461
Chi V 1
1.86623
Chi V 2
1.18043
Kappa 1
7
Kappa 2
3.06122
Kappa 3
2.66666
Mol Log P
-1.643
Sc 3 Ch
0
Alog P Mr
18.155
Chi 3 Ch
0
Dipole X
1.55074
Dipole Y
-1.1604
Dipole Z
0.71402
Iac Mean
1.72323
In Ch Ikey
PECYZEOJVXMISF-UHFFFAOYSA-N
Is Chiral
0
Tcm Name
王瓜子
Chi V 3 C
0.17055
Chi V 3 P
0.57113
Es Sum D O
9.725
Es Sum T N
0
E Adj Equ
34.7068
E Adj Mag
53.303
Hba Count
1
Hbd Count
2
Iac Total
25.8485
Jurs Rasa
0.17813
Jurs Rncg
0.26605
Jurs Rncs
13.113
Jurs Rpcg
0.69594
Jurs Rpcs
5.54692
Jurs Rpsa
0.82186
Jurs Sasa
239.981
Jurs Tasa
42.7501
Jurs Tpsa
197.231
Num Atoms
7
Num Bonds
6
Num Rings
0
Shadow Xy
30.0119
Shadow Xz
22.3082
Shadow Yz
16.5912
Shadow Nu
2.03471
Tcm Name2
WANG GUA ZI
V Adj Equ
39.3515
V Adj Mag
43.0196
Mol2 Path
/TCM_database/2003_3d_all/2234.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
2.06425
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
7.976
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
6.55
Kappa 2 Am
2.67813
Kappa 3 Am
2.27072
Num Hdonors
3
Num Chains
3
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
-1.054
Es Sum S Ch3
0
Es Sum S Nh2
9.758
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-138.541
Jurs Dpsa 3
63.1986
Jurs Fnsa 1
0.78864
Jurs Fnsa 2
-0.97962
Jurs Fnsa 3
-0.24632
Jurs Fpsa 1
0.21135
Jurs Fpsa 2
0.08398
Jurs Fpsa 3
0.01703
Jurs Pnsa 1
189.261
Jurs Pnsa 2
-235.089
Jurs Pnsa 3
-59.1111
Jurs Ppsa 1
50.7205
Jurs Ppsa 3
4.08751
Jurs Wnsa 1
45.4191
Jurs Wnsa 2
-56.4171
Jurs Wnsa 3
-14.1856
Jurs Wpsa 1
12.172
Jurs Wpsa 3
0.98092
Num Pi Bonds
0
Tcm Name En
Japanese Snakegourd Seed
Admet Psa 2 D
91.196
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
-0.005
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.903
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
4
Num H Donors
3
Admet Alog P98
-1.86
Admet Ext Ppb
-8.85803
Drug Likeness
0.392
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
2
Es Count S Nh3
0
Es Count Ss Nh
0
Es Count Sss N
0
Es Sum Sssss P
0
Num Hacceptors
3
Num Fragments
1
Num Hydrogens
8
Num Ring Bonds
0
Organic Count
7
Rad Of Gyration
1.45598
Shadow Xyfrac
0.6137
Shadow Xzfrac
0.715
Shadow Yzfrac
0.69032
Strain Energy
2.28
Es Count Ss Ch2
1
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
104.059
Molecular Sasa
258.713
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
7.96767
Shadow Ylength
6.1376
Shadow Zlength
3.91585
Admet Bbb Level
4
Isomeric Smiles
C(C(C(=O)O)N)N
Molecular Savol
224.811
Num Atom Classes
7
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.72679
Admet Solubility
1.224
Canonical Smiles
C(C(C(=O)O)N)N
Herb Alias Names
2,3-diaminopropionic acid2,3-diaminopropanoic acid515-94-63-AminoalanineDL-2,3-diaminopropionic acid2,3-diaminopropionateDL-3-AminoalanineAlanine, 3-amino-CHEBI:183832,3-DIAMINOPROPIONOIC ACID
Minimized Energy
1.21
Molecular Weight
104.060
Molecular Volume
83.34
Molecular Weight
104.108
Num Macro Chains
0
Molecular Formula
C3H8N2O2
Molecular Formula
C3H8N2O2
Molecular Formula
C3H8N2O2
Num Rotatable Bonds
2
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
2
Molecular Polar Sasa
184.055
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
0.143
Admet Ext Hepatotoxic
-7.4659
Admet Unknown Alog P98
0
Molecular Surface Area
124.01
Num Explicit Hydrogens
0
Num H Donors Lipinski
5
Num Pseudo Stereo Atoms
0
Admet Absorption Level
1
Admet Solubility Level
5
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
4
Molecular Polar Surface Area
89.34
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.711
Admet Ext Ppb Applicability#Md
11.4473
Fda Maximum Daily Dose (Fdamdd)
0.009
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
16.758
Admet Ext Ppb Applicability#Mdpvalue
0.270065
Molecular Fractional Polar Surface Area
0.72
Admet Ext Hepatotoxic Applicability#Md
6.29267
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.999884
Quantitative Estimate Of Drug Likeness（Qed）
0.392