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Herb: 2Ingredient: 1Target: 4Links: 10
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 19709
- Core Entity Id
- 25089
- Source Entity Count
- 1
- Preferred Name
- Gamma-l-glutamyl-l-phenylalanine
- Name En
- Pubchem Id
- 111299
- Smiles Canonical
- C1=CC=C(C=C1)CC(C(=O)O)NC(=O)CCC(C(=O)O)N
- Molecular Formula
- C14H18N2O5
- Molecular Weight
- 294.3070
- Inchikey
- XHHOHZPNYFQJKL-QWRGUYRKSA-N
- Inchi
- InChI=1S/C14H18N2O5/c15-10(13(18)19)6-7-12(17)16-11(14(20)21)8-9-4-2-1-3-5-9/h1-5,10-11H,6-8,15H2,(H,16,17)(H,18,19)(H,20,21)/t10-,11-/m0/s1
- Isomeric Smiles
- C1=CC=C(C=C1)C[C@@H](C(=O)O)NC(=O)CC[C@@H](C(=O)O)N
- Cas Id
- Ob Score
- Mol Logp
- -0.0094
- Num H Donors
- 4
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 8
- Drug Likeness
- 0.5330
- Polar Surface Area
- 129.7100
- Molecular Volume
- 227.0600
- Alogp
- -2.3590
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Gamma-l-glutamyl-l-phenylalanine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Gamma-l-glutamyl-l-phenylalanine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
gamma-L-Glutamyl-L-phenylalanine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
gamma-l-glutamyl-l-phenylalanine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2S)-2-amino-5-[[(1S)-1-carboxy-2-phenylethyl]amino]-5-oxopentanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S)-2-amino-5-[[(1S)-1-carboxy-2-phenylethyl]amino]-5-oxopentanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
7432-24-8
Role
alias
Source
HERB_v2
Preferred
No
Name
7432-24-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
H-gamma-glu-phe-oh
Role
alias
Source
HERB_v2
Preferred
No
Name
H-gamma-glu-phe-oh
Role
alias
Source
itcmdb_public
Preferred
No
Name
H-glu(phe-oh)-oh
Role
alias
Source
HERB_v2
Preferred
No
Name
H-glu(phe-oh)-oh
Role
alias
Source
itcmdb_public
Preferred
No
Name
L-gamma-Glutamyl-L-phenylalanine
Role
alias
Source
HERB_v2
Preferred
No
Name
L-gamma-Glutamyl-L-phenylalanine
Role
alias
Source
itcmdb_public
Preferred
No
Name
N-(gamma-L-Glutamyl)phenylalanine
Role
alias
Source
HERB_v2
Preferred
No
Name
N-(gamma-L-Glutamyl)phenylalanine
Role
alias
Source
itcmdb_public
Preferred
No
Name
N-L-gamma-Glutamyl-3-phenyl-L-alanine
Role
alias
Source
HERB_v2
Preferred
No
Name
N-L-gamma-Glutamyl-3-phenyl-L-alanine
Role
alias
Source
itcmdb_public
Preferred
No
Name
N-L-gamma-Glutamyl-L-phenylalanine
Role
alias
Source
itcmdb_public
Preferred
No
Name
N-L-gamma-Glutamyl-L-phenylalanine
Role
alias
Source
HERB_v2
Preferred
No
Name
gamma-GLU-PHE
Role
alias
Source
HERB_v2
Preferred
No
Name
gamma-GLU-PHE
Role
alias
Source
itcmdb_public
Preferred
No
Name
gamma-Glutamylphenylalanine
Role
alias
Source
HERB_v2
Preferred
No
Name
gamma-Glutamylphenylalanine
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(2S)-2-amino-5-[[(1S)-1-carboxy-2-phenylethyl]amino]-5-oxopentanoic acid7432-24-8H-gamma-glu-phe-ohH-glu(phe-oh)-ohL-gamma-Glutamyl-L-phenylalanineN-(gamma-L-Glutamyl)phenylalanineN-L-gamma-Glutamyl-3-phenyl-L-alanineN-L-gamma-Glutamyl-L-phenylalaninegamma-GLU-PHEgamma-Glutamylphenylalanine
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN027147HBIN049143
Npass
NPC275846
Tcmid
256608778
Pub Chem
111299
Tcmbank
TCMBANKIN038579
Etcm Ingredient
gamma-L-Glutamyl-L-phenylalanine
Itcmdb Generated
ITX-INGREDIENT-B4AFBB591C36
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.55851
Jx
2.43047
Jy
2.5552
Bic
0.74839
Cic
0.83379
Phi
6.66677
Sic
0.81016
Log D
-3.737
Sc 0
21
Sc 1
21
Sc 2
27
Alog P
-2.359
Chi 0
15.8281
Chi 1
9.89675
Chi 2
8.88335
In Ch I
InChI=1S/C14H18N2O5/c15-10(13(18)19)6-7-12(17)16-11(14(20)21)8-9-4-2-1-3-5-9/h1-5,10-11H,6-8,15H2,(H,16,17)(H,18,19)(H,20,21)/t10-,11-/m0/s1
Mol Wt
294.307
Pmi X
172.905
Energy
22.28
Sc 3 C
6
Sc 3 P
29
Smiles
C1=CC=C(C=C1)CC(C(=O)O)NC(=O)CCC(C(=O)O)N
Zagreb
96
Chi 3 C
1.56183
Chi 3 P
6.26163
Chi V 0
11.3593
Chi V 1
6.44323
Chi V 2
4.63146
Kappa 1
19.0476
Kappa 2
9.90397
Kappa 3
7.70511
Mol Log P
-0.009399999999999131
Sc 3 Ch
0
Alog P Mr
67.66
Chi 3 Ch
0
Dipole X
2.81433
Dipole Y
-1.1445
Dipole Z
1.21664
Iac Mean
1.64511
In Ch Ikey
XHHOHZPNYFQJKL-QWRGUYRKSA-N
Is Chiral
0
Chi V 3 C
0.51534
Chi V 3 P
2.91556
Es Sum D O
33.336
Es Sum T N
0
E Adj Equ
236.535
E Adj Mag
310.764
Hba Count
3
Hbd Count
2
Iac Total
64.1594
Jurs Rasa
0.46807
Jurs Rncg
0.13438
Jurs Rncs
6.65206
Jurs Rpcg
0.27983
Jurs Rpcs
1.82489
Jurs Rpsa
0.53192
Jurs Sasa
495.355
Jurs Tasa
231.865
Jurs Tpsa
263.49
Num Atoms
21
Num Bonds
21
Num Rings
1
Shadow Xy
80.5491
Shadow Xz
53.5735
Shadow Yz
34.9823
Shadow Nu
2.89645
V Adj Equ
200.089
V Adj Mag
226.477
Mol2 Path
/TCM_database/2003_3d_all/3465.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
3.2727
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
17.724
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
16.9629
Kappa 2 Am
8.25344
Kappa 3 Am
6.26049
Num Hdonors
4
Num Chains
6
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
8.902
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.784
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-2.869
Es Sum S Ch3
0
Es Sum S Nh2
5.283
Es Sum S Nh3
0
Es Sum Ss Nh
2.372
Es Sum Sss N
0
Jurs Dpsa 1
-331.601
Jurs Dpsa 3
90.5746
Jurs Fnsa 1
0.8347
Jurs Fnsa 2
-2.053
Jurs Fnsa 3
-0.16723
Jurs Fpsa 1
0.16529
Jurs Fpsa 2
0.16488
Jurs Fpsa 3
0.01561
Jurs Pnsa 1
413.478
Jurs Pnsa 2
-1016.96
Jurs Pnsa 3
-82.838
Jurs Ppsa 1
81.8774
Jurs Ppsa 3
7.73665
Jurs Wnsa 1
204.819
Jurs Wnsa 2
-503.758
Jurs Wnsa 3
-41.0342
Jurs Wpsa 1
40.5584
Jurs Wpsa 3
3.83239
Num Pi Bonds
0
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
-0.017
Es Sum Ss Nh2
0
Es Sum Sss Ch
-2.187
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
0.12
Admet Ext Ppb
-9.57719
Drug Likeness
0.533
Es Count Aa Ch
5
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
1
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
18
Num Ring Bonds
6
Organic Count
21
Rad Of Gyration
3.73014
Shadow Xyfrac
0.54439
Shadow Xzfrac
0.66907
Shadow Yzfrac
0.6848
Strain Energy
21.01
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
294.122
Molecular Sasa
495.072
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
15.229
Shadow Ylength
9.71571
Shadow Zlength
5.25781
Admet Bbb Level
4
Isomeric Smiles
C1=CC=C(C=C1)C[C@@H](C(=O)O)NC(=O)CC[C@@H](C(=O)O)N
Molecular Savol
434.587
Num Atom Classes
19
Num Bridge Bonds
0
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
-8.6081
Admet Solubility
-1.216
Canonical Smiles
C1=CC=C(C=C1)CC(C(=O)O)NC(=O)CCC(C(=O)O)N
Herb Alias Names
H-gamma-glu-phe-oh7432-24-8gamma-Glutamylphenylalaninegamma-GLU-PHEH-glu(phe-oh)-ohN-L-gamma-Glutamyl-3-phenyl-L-alanineN-L-gamma-Glutamyl-L-phenylalanineL-gamma-Glutamyl-L-phenylalanineN-(gamma-L-Glutamyl)phenylalanine(2S)-2-amino-5-[[(1S)-1-carboxy-2-phenylethyl]amino]-5-oxopentanoic acid
Minimized Energy
1.27
Molecular Weight
294.120
Molecular Volume
227.06
Molecular Weight
294.303
Num Macro Chains
0
Molecular Formula
C14H18N2O5
Molecular Formula
C14H18N2O5
Molecular Formula
C14H18N2O5
Num Rotatable Bonds
8
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
21
Num Explicit Bonds
21
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
8
Molecular Polar Sasa
235.791
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-3.075
Admet Ext Hepatotoxic
-13.6471
Admet Unknown Alog P98
0
Molecular Surface Area
305.54
Num Explicit Hydrogens
0
Num H Donors Lipinski
5
Num Pseudo Stereo Atoms
0
Admet Absorption Level
1
Admet Solubility Level
4
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
7
Molecular Polar Surface Area
129.71
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.476
Admet Ext Ppb Applicability#Md
13.4482
Fda Maximum Daily Dose (Fdamdd)
0.005
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
13.2607
Admet Ext Ppb Applicability#Mdpvalue
0.00108
Molecular Fractional Polar Surface Area
0.424
Admet Ext Hepatotoxic Applicability#Md
9.20813
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000163
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.355345
Quantitative Estimate Of Drug Likeness（Qed）
0.533