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Herb: 2Ingredient: 1Links: 2
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 19710
- Core Entity Id
- 25090
- Source Entity Count
- 1
- Preferred Name
- Gamma-l-glutamyl-l-tyrosine
- Name En
- Pubchem Id
- 94340
- Smiles Canonical
- N[C@@H](CCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)C(=O)O
- Molecular Formula
- C14H18N2O6
- Molecular Weight
- 310.3060
- Inchikey
- VVLXCWVSSLFQDS-QWRGUYRKSA-N
- Inchi
- InChI=1S/C14H18N2O6/c15-10(13(19)20)5-6-12(18)16-11(14(21)22)7-8-1-3-9(17)4-2-8/h1-4,10-11,17H,5-7,15H2,(H,16,18)(H,19,20)(H,21,22)/t10-,11-/m0/s1
- Isomeric Smiles
- C1=CC(=CC=C1C[C@@H](C(=O)O)NC(=O)CC[C@@H](C(=O)O)N)O
- Cas Id
- Ob Score
- Mol Logp
- -0.3038
- Num H Donors
- 5
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 8
- Drug Likeness
- 0.4420
- Polar Surface Area
- 149.9400
- Molecular Volume
- 237.0100
- Alogp
- -2.6010
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Gamma-l-glutamyl-l-tyrosine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Gamma-l-glutamyl-l-tyrosine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
gamma-L-Glutamyl-L-tyrosine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
gamma-L-Glutamyl-L-tyrosine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
地羊鹊
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DI YANG QUE
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Birdsfoot TrefoiI
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(2S)-2-amino-5-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxopentanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S)-2-amino-5-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxopentanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
7432-23-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
7432-23-7
Role
alias
Source
HERB_v2
Preferred
No
Name
EINECS 231-076-5
Role
alias
Source
HERB_v2
Preferred
No
Name
EINECS 231-076-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
Gamma-glutamyl-L-tyrosine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Gamma-glutamyl-L-tyrosine
Role
alias
Source
HERB_v2
Preferred
No
Name
Glutyrosine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Glutyrosine
Role
alias
Source
HERB_v2
Preferred
No
Name
H-Glu(Tyr-OH)-OH
Role
alias
Source
itcmdb_public
Preferred
No
Name
H-Glu(Tyr-OH)-OH
Role
alias
Source
HERB_v2
Preferred
No
Name
H-gamma-Glu-Tyr-OH
Role
alias
Source
HERB_v2
Preferred
No
Name
H-gamma-Glu-Tyr-OH
Role
alias
Source
itcmdb_public
Preferred
No
Name
N-L-gamma-Glutamyl-L-tyrosine
Role
alias
Source
itcmdb_public
Preferred
No
Name
N-L-gamma-Glutamyl-L-tyrosine
Role
alias
Source
HERB_v2
Preferred
No
Name
gamma-GLU-TYR
Role
alias
Source
itcmdb_public
Preferred
No
Name
gamma-GLU-TYR
Role
alias
Source
HERB_v2
Preferred
No
Name
gamma-Glutamyltyrosine
Role
alias
Source
itcmdb_public
Preferred
No
Name
gamma-Glutamyltyrosine
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
地羊鹊DI YANG QUEBirdsfoot TrefoiI(2S)-2-amino-5-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxopentanoic acid7432-23-7EINECS 231-076-5Gamma-glutamyl-L-tyrosineGlutyrosineH-Glu(Tyr-OH)-OHH-gamma-Glu-Tyr-OHN-L-gamma-Glutamyl-L-tyrosinegamma-GLU-TYRgamma-Glutamyltyrosine
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN027148
Npass
NPC148843
Tcmid
256578781
Pub Chem
94340
Tcmbank
TCMBANKIN006835
Etcm Ingredient
gamma-L-Glutamyl-L-tyrosine
Itcmdb Generated
ITX-INGREDIENT-6163CE0850BFITX-INGREDIENT-69D37908B1E1
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.48171
Jx
2.46374
Jy
2.59842
Bic
0.72424
Cic
0.97771
Phi
6.79843
Sic
0.78075
Log D
-3.98
Sc 0
22
Sc 1
22
Sc 2
29
Alog P
-2.601
Chi 0
16.6983
Chi 1
10.2906
Chi 2
9.50522
In Ch I
InChI=1S/C14H18N2O6/c15-10(13(19)20)5-6-12(18)16-11(14(21)22)7-8-1-3-9(17)4-2-8/h1-4,10-11,17H,5-7,15H2,(H,16,18)(H,19,20)(H,21,22)/t10-,11-/m0/s1
Mol Wt
310.306
Pmi X
208.991
Energy
23.19
Sc 3 C
7
Sc 3 P
31
Smiles
O([H])C(=O)[C@]([H])(C([H])([H])c1c([H])c([H])c(O[H])c([H])c1[H])N([H])C(=O)C([H])([H])C([H])([H])[C@]([H])(N([H])[H])C(=O)O[H]
Zagreb
102
Chi 3 C
1.85051
Chi 3 P
6.67231
Chi V 0
11.7292
Chi V 1
6.57752
Chi V 2
4.81231
Kappa 1
20.0454
Kappa 2
9.9881
Kappa 3
7.90842
Mol Log P
-0.3037999999999988
Sc 3 Ch
0
Alog P Mr
69.354
Chi 3 Ch
0
Dipole X
5.06648
Dipole Y
-1.94272
Dipole Z
-1.04907
Iac Mean
1.67514
In Ch Ikey
VVLXCWVSSLFQDS-QWRGUYRKSA-N
Is Chiral
0
Tcm Name
地羊鹊
Chi V 3 C
0.58987
Chi V 3 P
3.00908
Es Sum D O
33.375
Es Sum T N
0
E Adj Equ
255.981
E Adj Mag
339.763
Hba Count
3
Hbd Count
3
Iac Total
67.0057
Jurs Rasa
0.38639
Jurs Rncg
0.13404
Jurs Rncs
7.12399
Jurs Rpcg
0.26117
Jurs Rpcs
1.57702
Jurs Rpsa
0.6136
Jurs Sasa
518.815
Jurs Tasa
200.467
Jurs Tpsa
318.348
Num Atoms
22
Num Bonds
22
Num Rings
1
Shadow Xy
84.1277
Shadow Xz
53.7616
Shadow Yz
37.048
Shadow Nu
2.87511
Tcm Name2
DI YANG QUE
V Adj Equ
212.717
V Adj Mag
240.215
Mol2 Path
/TCM_database/2003_3d_all/3468.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
5.52665
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
26.898
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
17.9203
Kappa 2 Am
8.34614
Kappa 3 Am
6.46354
Num Hdonors
5
Num Chains
7
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
1
Num Rings7
0
Num Rings8
0
Es Count D O
3
Es Count T N
0
Es Sum Aa Ch
5.943
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.69
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-3.002
Es Sum S Ch3
0
Es Sum S Nh2
5.273
Es Sum S Nh3
0
Es Sum Ss Nh
2.324
Es Sum Sss N
0
Jurs Dpsa 1
-338.637
Jurs Dpsa 3
106.074
Jurs Fnsa 1
0.82635
Jurs Fnsa 2
-2.22495
Jurs Fnsa 3
-0.18895
Jurs Fpsa 1
0.17364
Jurs Fpsa 2
0.18559
Jurs Fpsa 3
0.01551
Jurs Pnsa 1
428.726
Jurs Pnsa 2
-1154.34
Jurs Pnsa 3
-98.0261
Jurs Ppsa 1
90.0893
Jurs Ppsa 3
8.0477
Jurs Wnsa 1
222.43
Jurs Wnsa 2
-598.888
Jurs Wnsa 3
-50.8574
Jurs Wpsa 1
46.7397
Jurs Wpsa 3
4.17527
Num Pi Bonds
0
Tcm Name En
Birdsfoot TrefoiI
Admet Psa 2 D
153.699
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
3
Es Count Ss O
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.203
Es Sum Ss Nh2
0
Es Sum Sss Ch
-2.302
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
8
Num H Donors
5
Admet Alog P98
-0.122
Admet Ext Ppb
-16.3867
Drug Likeness
0.442
Es Count Aa Ch
4
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
2
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
5
Num Fragments
1
Num Hydrogens
18
Num Ring Bonds
6
Organic Count
22
Rad Of Gyration
3.75543
Shadow Xyfrac
0.52929
Shadow Xzfrac
0.67105
Shadow Yzfrac
0.67016
Strain Energy
21.15
Es Count Ss Ch2
3
Es Count Ss Nh2
0
Es Count Sss Ch
2
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
310.116
Molecular Sasa
504.708
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
15.177
Shadow Ylength
10.4726
Shadow Zlength
5.27873
Admet Bbb Level
4
Isomeric Smiles
C1=CC(=CC=C1C[C@@H](C(=O)O)NC(=O)CC[C@@H](C(=O)O)N)O
Molecular Savol
443.719
Num Atom Classes
20
Num Bridge Bonds
0
Num H Acceptors
7
Num Repeat Units
0
Admet Ext Cyp2 D6
-7.85304
Admet Solubility
-1.343
Canonical Smiles
C1=CC(=CC=C1CC(C(=O)O)NC(=O)CCC(C(=O)O)N)O
Herb Alias Names
gamma-Glutamyltyrosine7432-23-7H-gamma-Glu-Tyr-OHH-Glu(Tyr-OH)-OHgamma-GLU-TYRN-L-gamma-Glutamyl-L-tyrosineGlutyrosine(2S)-2-amino-5-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxopentanoic acidEINECS 231-076-5Gamma-glutamyl-L-tyrosine
Minimized Energy
2.04
Molecular Weight
310.120
Molecular Volume
237.01
Molecular Weight
310.303
Num Macro Chains
0
Molecular Formula
C14H18N2O6
Molecular Formula
C14H18N2O6
Molecular Formula
C14H18N2O6
Num Rotatable Bonds
8
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
22
Num Explicit Bonds
22
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
8
Molecular Polar Sasa
271.292
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-2.649
Admet Ext Hepatotoxic
-11.4977
Admet Unknown Alog P98
0
Molecular Surface Area
316.88
Num Explicit Hydrogens
0
Num H Donors Lipinski
6
Num Pseudo Stereo Atoms
0
Admet Absorption Level
3
Admet Solubility Level
4
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
8
Molecular Polar Surface Area
149.94
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.537
Admet Ext Ppb Applicability#Md
14.3943
Fda Maximum Daily Dose (Fdamdd)
0.005
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
17.7334
Admet Ext Ppb Applicability#Mdpvalue
1.6e-05
Molecular Fractional Polar Surface Area
0.473
Admet Ext Hepatotoxic Applicability#Md
9.62694
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.186823
Quantitative Estimate Of Drug Likeness（Qed）
0.442