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Herb: 2Ingredient: 1Target: 4Links: 6
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 19713
- Core Entity Id
- 25094
- Source Entity Count
- 1
- Preferred Name
- Gamma-methylene glutamic acid
- Name En
- Pubchem Id
- 96407
- Smiles Canonical
- C=C(C[C@@H](N)C(=O)O)C(=O)O
- Molecular Formula
- C6H9NO4
- Molecular Weight
- 159.1410
- Inchikey
- RCCMXKJGURLWPB-UHFFFAOYSA-N
- Inchi
- InChI=1S/C6H9NO4/c1-3(5(8)9)2-4(7)6(10)11/h4H,1-2,7H2,(H,8,9)(H,10,11)
- Isomeric Smiles
- C=C(CC(C(=O)O)N)C(=O)O
- Cas Id
- Ob Score
- Mol Logp
- -0.5708
- Num H Donors
- 3
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.4770
- Polar Surface Area
- 100.6100
- Molecular Volume
- 125.8800
- Alogp
- -2.9820
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Gamma-methylene glutamic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Gamma-methylene glutamic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
gamma-Methylene glutamic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
gamma-Methylene glutamic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
落花生
Role
TCM_name
Source
TCMBank
Preferred
No
Name
LUO HUA SHENG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Peanut
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
2-amino-4-methylenepentanedioic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
2-amino-4-methylenepentanedioic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-amino-4-methylidenepentanedioic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-amino-4-methylidenepentanedioic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
4-Methylene-DL-glutamic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
4-Methylene-DL-glutamic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-Methyleneglutamic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-Methyleneglutamic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
7150-74-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
7150-74-5
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:48029
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:48029
Role
alias
Source
itcmdb_public
Preferred
No
Name
DL-Glutamic acid, 4-methylene-
Role
alias
Source
itcmdb_public
Preferred
No
Name
DL-Glutamic acid, 4-methylene-
Role
alias
Source
HERB_v2
Preferred
No
Name
H-gamma-Methylene-DL-Glu-OH
Role
alias
Source
HERB_v2
Preferred
No
Name
H-gamma-Methylene-DL-Glu-OH
Role
alias
Source
itcmdb_public
Preferred
No
Name
gamma-METHYLENE-DL-GLUTAMIC ACID
Role
alias
Source
HERB_v2
Preferred
No
Name
gamma-METHYLENE-DL-GLUTAMIC ACID
Role
alias
Source
itcmdb_public
Preferred
No
Name
γ-Methylene glutamic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
落花生LUO HUA SHENGPeanut2-amino-4-methylenepentanedioic acid2-amino-4-methylidenepentanedioic acid4-Methylene-DL-glutamic acid4-Methyleneglutamic acid7150-74-5CHEBI:48029DL-Glutamic acid, 4-methylene-H-gamma-Methylene-DL-Glu-OHgamma-METHYLENE-DL-GLUTAMIC ACIDγ-Methylene glutamic acid
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN027151HBIN049150
Npass
NPC219622
Tcmid
1437831610
Pub Chem
96407
Tcmbank
TCMBANKIN001427TCMBANKIN032081TCMBANKIN058008
Etcm Ingredient
gamma-Methylene glutamic acidγ-Methylene glutamic acid
Itcmdb Generated
ITX-INGREDIENT-81780A6DFF55ITX-INGREDIENT-C5877738A535ITX-INGREDIENT-A45E966140D7ITX-INGREDIENT-D01000847711
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.84535
Jx
3.76297
Jy
4.01511
Bic
0.76892
Cic
0.61408
Phi
3.59367
Sic
0.82249
Log D
-4.425
Sc 0
11
Sc 1
10
Sc 2
13
Alog P
-2.982
Chi 0
9.0165
Chi 1
4.94726
Chi 2
4.6783
In Ch I
InChI=1S/C6H9NO4/c1-3(5(8)9)2-4(7)6(10)11/h4H,1-2,7H2,(H,8,9)(H,10,11)
Mol Wt
159.141
Pmi X
38.4808
Energy
7.67
Sc 3 C
4
Sc 3 P
12
Smiles
C(O[H])(=O)C(=C([H])[H])C([H])([H])[C@]([H])(C(=O)O[H])N([H])[H]
Zagreb
46
Chi 3 C
1.13807
Chi 3 P
3.01971
Chi V 0
5.77983
Chi V 1
2.84282
Chi V 2
2.05756
Kappa 1
11
Kappa 2
4.79289
Kappa 3
4.44444
Mol Log P
-0.5708000000000002
Sc 3 Ch
0
Alog P Mr
30.122
Chi 3 Ch
0
Dipole X
-1.24934
Dipole Y
-1.23154
Dipole Z
-0.93695
Iac Mean
1.71997
In Ch Ikey
RCCMXKJGURLWPB-UHFFFAOYSA-N
Is Chiral
0
Tcm Name
落花生
Admet Bbb
-1.936
Chi V 3 C
0.34119
Chi V 3 P
1.08596
Es Sum D O
20.207
Es Sum T N
0
E Adj Equ
82.6746
E Adj Mag
122.211
Hba Count
2
Hbd Count
1
Iac Total
34.3995
Jurs Rasa
0.28161
Jurs Rncg
0.20738
Jurs Rncs
10.3546
Jurs Rpcg
0.42083
Jurs Rpcs
3.45584
Jurs Rpsa
0.71838
Jurs Sasa
306.179
Jurs Tasa
86.2249
Jurs Tpsa
219.954
Num Atoms
11
Num Bonds
10
Num Rings
0
Shadow Xy
44.6417
Shadow Xz
29.9854
Shadow Yz
21.0236
Shadow Nu
2.19275
Tcm Name2
LUO HUA SHENG
V Adj Equ
78.2645
V Adj Mag
86.4386
Mol2 Path
/TCM_database/2003_3d_all/5642.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
1.98881
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
16.518
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
9.96
Kappa 2 Am
3.96891
Kappa 3 Am
3.61331
Num Hdonors
3
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
2
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
3.133
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-2.645
Es Sum S Ch3
0
Es Sum S Nh2
5.031
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-214.882
Jurs Dpsa 3
71.4318
Jurs Fnsa 1
0.8509
Jurs Fnsa 2
-1.3561
Jurs Fnsa 3
-0.21631
Jurs Fpsa 1
0.14909
Jurs Fpsa 2
0.1011
Jurs Fpsa 3
0.017
Jurs Pnsa 1
260.53
Jurs Pnsa 2
-415.209
Jurs Pnsa 3
-66.2265
Jurs Ppsa 1
45.6484
Jurs Ppsa 3
5.20527
Jurs Wnsa 1
79.7689
Jurs Wnsa 2
-127.128
Jurs Wnsa 3
-20.2772
Jurs Wpsa 1
13.9766
Jurs Wpsa 3
1.59374
Num Pi Bonds
0
Tcm Name En
Peanut
Admet Psa 2 D
102.772
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
-0.232
Es Sum Ss Nh2
0
Es Sum Sss Ch
-1.182
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
5
Num H Donors
3
Admet Alog P98
-0.503
Admet Ext Ppb
-7.00137
Drug Likeness
0.477
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
1
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
0
Es Count Sss N
0
Es Sum Sssss P
0
Num Hacceptors
3
Num Fragments
1
Num Hydrogens
9
Num Ring Bonds
0
Organic Count
11
Rad Of Gyration
2.37942
Shadow Xyfrac
0.67117
Shadow Xzfrac
0.68173
Shadow Yzfrac
0.69309
Strain Energy
6.49
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
159.053
Molecular Sasa
313.558
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
9.82066
Shadow Ylength
6.77272
Shadow Zlength
4.47868
Admet Bbb Level
3
Isomeric Smiles
C=C(CC(C(=O)O)N)C(=O)O
Molecular Savol
276.045
Num Atom Classes
11
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.6369
Admet Solubility
0.103
Canonical Smiles
C=C(CC(C(=O)O)N)C(=O)O
Herb Alias Names
4-Methyleneglutamic acid7150-74-5H-gamma-Methylene-DL-Glu-OH2-amino-4-methylidenepentanedioic acid4-Methylene-DL-glutamic acidgamma-METHYLENE-DL-GLUTAMIC ACIDCHEBI:48029DL-Glutamic acid, 4-methylene-2-amino-4-methylenepentanedioic acid
Minimized Energy
1.18
Molecular Weight
159.050
Molecular Volume
125.88
Molecular Weight
159.14
Num Macro Chains
0
Molecular Formula
C6H9NO4
Molecular Formula
C6H9NO4
Molecular Formula
C6H9NO4
Num Rotatable Bonds
4
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
11
Num Explicit Bonds
10
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
0
Num Rotatable Bonds
4
Molecular Polar Sasa
193.864
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-1.108
Admet Ext Hepatotoxic
-8.15149
Admet Unknown Alog P98
0
Molecular Surface Area
174.06
Num Explicit Hydrogens
0
Num H Donors Lipinski
4
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
5
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
5
Molecular Polar Surface Area
100.61
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.618
Admet Ext Ppb Applicability#Md
12.6603
Fda Maximum Daily Dose (Fdamdd)
0.005
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
13.9355
Admet Ext Ppb Applicability#Mdpvalue
0.016744
Molecular Fractional Polar Surface Area
0.578
Admet Ext Hepatotoxic Applicability#Md
7.79331
Admet Ext Cyp2 D6 Applicability#Mdpvalue
3.1e-05
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.931853
Quantitative Estimate Of Drug Likeness（Qed）
0.477