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Herb: 4Ingredient: 1Target: 12Links: 17
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 10231
- Core Entity Id
- 14532
- Source Entity Count
- 1
- Preferred Name
- D-2-aminobutyrate
- Name En
- Pubchem Id
- 439691
- Smiles Canonical
- CC[C@H](N)C(=O)O
- Molecular Formula
- C4H9NO2
- Molecular Weight
- 103.1210
- Inchikey
- QWCKQJZIFLGMSD-GSVOUGTGSA-N
- Inchi
- InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)
- Isomeric Smiles
- CCC(C(=O)O)N
- Cas Id
- 2623-91-8
- Ob Score
- 68.7780
- Mol Logp
- -0.1917
- Num H Donors
- 2
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.5090
- Polar Surface Area
- 63.3100
- Molecular Volume
- 89.1700
- Alogp
- -2.6380
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
D-2-Aminobutyrate
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
2-aminobutanoic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2-aminobutanoic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-aminobutanoic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Alpha-aminobutyric acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Alpha-aminobutyric acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
D-2-Aminobutyrate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
D-2-Aminobutyrate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
D-2-Aminobutyrate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
D-2-aminobutyrate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
D-2-aminobutyrate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
alpha-Aminobutyric acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
alpha-Aminobutyric acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
苦瓜;西瓜
Role
TCM_name
Source
TCMBank
Preferred
No
Name
KU GUA;XI GUA
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
BaIsampear;Watermelon
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(2R)-2-aminobutanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(2R)-2-aminobutanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(R)-(-)-2-Aminobutyric acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(R)-(-)-2-Aminobutyric acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(R)-2-Aminobutanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(R)-2-Aminobutanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Aminobutanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Aminobutanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Aminobutyric acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Aminobutyric acid
Role
alias
Source
HERB_v2
Preferred
No
Name
2623-91-8
Role
alias
Source
HERB_v2
Preferred
No
Name
2623-91-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
2835-81-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
2835-81-6
Role
alias
Source
HERB_v2
Preferred
No
Name
ALPHA-AMINOBUTYRIC ACID
Role
alias
Source
itcmdb_public
Preferred
No
Name
ALPHA-AMINOBUTYRIC ACID
Role
alias
Source
HERB_v2
Preferred
No
Name
Butanoic acid, 2-amino-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Butanoic acid, 2-amino-
Role
alias
Source
HERB_v2
Preferred
No
Name
Butanoic acid, amino-
Role
alias
Source
HERB_v2
Preferred
No
Name
Butanoic acid, amino-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Butyrine
Role
alias
Source
HERB_v2
Preferred
No
Name
Butyrine
Role
alias
Source
itcmdb_public
Preferred
No
Name
D-(-)-2-Aminobutyric acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
D-2-Aminobutyric acid
Role
alias
Source
HERB_v2
Preferred
No
Name
D-alpha-aminobutyric acid
Role
alias
Source
HERB_v2
Preferred
No
Name
D-alpha-aminobutyric acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
DL-2-Amino-n-butyric acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
DL-2-Amino-n-butyric acid
Role
alias
Source
HERB_v2
Preferred
No
Name
DL-2-Aminobutyric acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
DL-2-Aminobutyric acid
Role
alias
Source
HERB_v2
Preferred
No
Name
H-D-Abu-OH
Role
alias
Source
HERB_v2
Preferred
No
Name
H-D-Abu-OH
Role
alias
Source
itcmdb_public
Preferred
No
Name
H-DL-ABU-OH
Role
alias
Source
HERB_v2
Preferred
No
Name
H-DL-ABU-OH
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2-aminobutanoic acidAlpha-aminobutyric acid苦瓜;西瓜KU GUA;XI GUABaIsampear;Watermelon(2R)-2-aminobutanoic acid(R)-(-)-2-Aminobutyric acid(R)-2-Aminobutanoic acid2-Aminobutyric acid2623-91-82835-81-6Butanoic acid, 2-amino-Butanoic acid, amino-ButyrineD-(-)-2-Aminobutyric acidD-2-Aminobutyric acidD-alpha-aminobutyric acidDL-2-Amino-n-butyric acidDL-2-Aminobutyric acidH-D-Abu-OHH-DL-ABU-OH
Cross References
Trusted external identifiers retained for this final record.
Cas
2623-91-8
Herb
HBIN005319HBIN015359HBIN022536
Npass
NPC12498
Tcmid
104625604
Tcmsp
MOL006940
Sym Map
SMIT08477
Tcm Id
8699
Pub Chem
4396916657
Tcmbank
TCMBANKIN036075TCMBANKIN055055TCMBANKIN060637
Etcm Ingredient
D-2-Aminobutyratealpha-Aminobutyric acid
Itcmdb Generated
ITX-INGREDIENT-7EF4CC7EC369ITX-INGREDIENT-92D2D21A7621ITX-INGREDIENT-E34B5DB88F7F
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.80735
Jx
3.17495
Jy
3.39691
Bic
1
Cic
-0.00001
Phi
2.55301
Sic
1
Log D
-2.623
Sc 0
7
Sc 1
6
Sc 2
7
Type
Other ingredients
Alog P
-2.638
Chi 0
5.8618
Chi 1
3.18073
Chi 2
2.62954
In Ch I
InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m1/s1
Mol Wt
103.121
Pmi X
14.518
Cas Id
2623-91-8
Energy
3.12
Sc 3 C
2
Sc 3 P
6
Smiles
C([H])([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H]CCC(C(=O)O)N
Zagreb
26
Chi 3 C
0.56903
Chi 3 P
1.78202
Chi V 0
4.21726
Chi V 1
2.16509
Chi V 2
1.35297
Kappa 1
7
Kappa 2
3.06122
Kappa 3
2.66666
Mol Log P
-0.1916999999999999
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
19.478
Chi 3 Ch
0
Dipole X
-0.02095
Dipole Y
0.92766
Dipole Z
-0.8004
Iac Mean
1.59191
In Ch Ikey
QWCKQJZIFLGMSD-GSVOUGTGSA-NQWCKQJZIFLGMSD-UHFFFAOYSA-N
Is Chiral
0
Ob Score
68.77868.77807268.77807241
Suppress
0
Tcm Name
苦瓜;西瓜
Admet Bbb
-1.226
Chi V 3 C
0.17055
Chi V 3 P
0.75702
Es Sum D O
9.805
Es Sum T N
0
E Adj Equ
34.7068
E Adj Mag
53.303
Hba Count
1
Hbd Count
1
Iac Total
25.4707
Jurs Rasa
0.42106
Jurs Rncg
0.32742
Jurs Rncs
15.9973
Jurs Rpcg
0.75158
Jurs Rpcs
6.3535
Jurs Rpsa
0.57893
Jurs Sasa
246.65
Jurs Tasa
103.856
Jurs Tpsa
142.794
Num Atoms
7
Num Bonds
6
Num Rings
0
Shadow Xy
31.1778
Shadow Xz
23.2485
Shadow Yz
16.4385
Shadow Nu
2.08047
Tcm Name2
KU GUA;XI GUA
V Adj Equ
39.3515
V Adj Mag
43.0196
Mol2 Path
/TCM_database/2003_3d_all/363.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
1.22541
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
8.056
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
6.58999
Kappa 2 Am
2.71185
Kappa 3 Am
2.30556
Num Hdonors
2
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
-0.929
Es Sum S Ch3
1.734
Es Sum S Nh2
5.016
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-204.625
Jurs Dpsa 3
49.4329
Jurs Fnsa 1
0.9148
Jurs Fnsa 2
-0.92346
Jurs Fnsa 3
-0.18636
Jurs Fpsa 1
0.08519
Jurs Fpsa 2
0.03119
Jurs Fpsa 3
0.01406
Jurs Pnsa 1
225.637
Jurs Pnsa 2
-227.77
Jurs Pnsa 3
-45.9641
Jurs Ppsa 1
21.0128
Jurs Ppsa 3
3.46882
Jurs Wnsa 1
55.6536
Jurs Wnsa 2
-56.1796
Jurs Wnsa 3
-11.3371
Jurs Wpsa 1
5.1828
Jurs Wpsa 3
0.85558
Num Pi Bonds
0
Tcm Name En
BaIsampear;Watermelon
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
0.495
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.681
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
-0.159
Admet Ext Ppb
-8.32504
Drug Likeness
0.509
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
1
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
1.84551
Shadow Xyfrac
0.62785
Shadow Xzfrac
0.72682
Shadow Yzfrac
0.6887
Strain Energy
2.02
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
103.063
Molecular Sasa
263.449
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
8.15759
Shadow Ylength
6.08731
Shadow Zlength
3.92103
Admet Bbb Level
3
Isomeric Smiles
CCC(C(=O)O)NCC[C@H](C(=O)O)N
Molecular Savol
228.575
Molecule Weight
103.14
Num Atom Classes
7
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.50545
Admet Solubility
0.227
Canonical Smiles
CCC(C(=O)O)N
Herb Alias Names
DL-2-Aminobutyric acid2835-81-62-Aminobutyric acidH-DL-ABU-OHButanoic acid, 2-amino-ALPHA-AMINOBUTYRIC ACIDButyrineButanoic acid, amino-DL-2-Amino-n-butyric acid
Minimized Energy
1.1
Molecular Weight
103.060
Molecular Volume
89.17
Molecular Weight
103.12103.12g/mol
Num Macro Chains
0
Molecular Formula
C4H9NO2
Molecular Formula
C4H9NO2
Molecular Formula
C4H9NO2
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
131.524
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-0.381
Admet Ext Hepatotoxic
-7.57659
Admet Unknown Alog P98
0
Molecular Surface Area
126.65
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
0.499
Admet Ext Ppb Applicability#Md
9.2838
Fda Maximum Daily Dose (Fdamdd)
0.009
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
13.4161
Admet Ext Ppb Applicability#Mdpvalue
0.989613
Molecular Fractional Polar Surface Area
0.499
Admet Ext Hepatotoxic Applicability#Md
5.15985
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000112
Admet Ext Hepatotoxic Applicability#Mdpvalue
1
Quantitative Estimate Of Drug Likeness（Qed）
0.509