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Herb: 2Ingredient: 1Target: 1Links: 3
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 26367
- Core Entity Id
- 32498
- Source Entity Count
- 1
- Preferred Name
- Methyl pyroglutamate
- Name En
- Pubchem Id
- 78646
- Smiles Canonical
- COC(=O)[C@H]1CCC(=O)N1
- Molecular Formula
- C6H9NO3
- Molecular Weight
- 143.1420
- Inchikey
- HQGPKMSGXAUKHT-BYPYZUCNSA-N
- Inchi
- InChI=1S/C6H9NO3/c1-10-6(9)4-2-3-5(8)7-4/h4H,2-3H2,1H3,(H,7,8)/t4-/m0/s1
- Isomeric Smiles
- COC(=O)[C@@H]1CCC(=O)N1
- Cas Id
- Ob Score
- Mol Logp
- -0.5620
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.5000
- Polar Surface Area
- 55.4000
- Molecular Volume
- 113.8700
- Alogp
- -0.5290
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Methyl Pyroglutamate
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Methyl Pyroglutamate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Methyl pyroglutamate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Methyl pyroglutamate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
methyl pyroglutamate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
太子蔘
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Pseudostellaria heterophylla
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(S)-Methyl 5-oxopyrrolidine-2-carboxylate
Role
alias
Source
HERB_v2
Preferred
No
Name
(S)-Methyl 5-oxopyrrolidine-2-carboxylate
Role
alias
Source
itcmdb_public
Preferred
No
Name
4931-66-2
Role
alias
Source
HERB_v2
Preferred
No
Name
4931-66-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
L-PYROGLUTAMIC ACID METHYL ESTER
Role
alias
Source
itcmdb_public
Preferred
No
Name
L-PYROGLUTAMIC ACID METHYL ESTER
Role
alias
Source
HERB_v2
Preferred
No
Name
Methyl (S)-(+)-2-pyrrolidone-5-carboxylate
Role
alias
Source
HERB_v2
Preferred
No
Name
Methyl (S)-(+)-2-pyrrolidone-5-carboxylate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methyl (S)-Pyroglutamate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methyl (S)-Pyroglutamate
Role
alias
Source
HERB_v2
Preferred
No
Name
Methyl 5-oxo-L-prolinate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methyl 5-oxo-L-prolinate
Role
alias
Source
HERB_v2
Preferred
No
Name
Methyl L-pyroglutamate
Role
alias
Source
HERB_v2
Preferred
No
Name
Methyl L-pyroglutamate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Proline, 5-oxo-, methyl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
Proline, 5-oxo-, methyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
methyl (2S)-5-oxopyrrolidine-2-carboxylate
Role
alias
Source
HERB_v2
Preferred
No
Name
methyl (2S)-5-oxopyrrolidine-2-carboxylate
Role
alias
Source
itcmdb_public
Preferred
No
Name
13.补虚药(60-62)
Role
level1_name
Source
TCMBank
Preferred
No
Name
tonifying and replenishing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
1.补气药(15-15)
Role
level2_name
Source
TCMBank
Preferred
No
Name
qi-tonifying medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
太子蔘Pseudostellaria heterophylla(S)-Methyl 5-oxopyrrolidine-2-carboxylate4931-66-2L-PYROGLUTAMIC ACID METHYL ESTERMethyl (S)-(+)-2-pyrrolidone-5-carboxylateMethyl (S)-PyroglutamateMethyl 5-oxo-L-prolinateMethyl L-pyroglutamateProline, 5-oxo-, methyl estermethyl (2S)-5-oxopyrrolidine-2-carboxylate13.补虚药(60-62)tonifying and replenishing medicinal1.补气药(15-15)qi-tonifying medicinal
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN035409
Tcmid
14701
Sym Map
SMIT16705
Pub Chem
78646
Tcmbank
TCMBANKIN046580
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.12192
Jx
2.29905
Jy
2.48747
Bic
0.87083
Cic
0.19999
Phi
2.01075
Sic
0.93979
Log D
-0.529
Sc 0
10
Sc 1
10
Sc 2
13
Type
Other ingredients
Alog P
-0.529
Chi 0
7.56047
Chi 1
4.73638
Chi 2
4.06383
In Ch I
InChI=1S/C6H9NO3/c1-10-6(9)4-2-3-5(8)7-4/h4H,2-3H2,1H3,(H,7,8)/t4-/m0/s1
Mol Wt
143.142
Pmi X
18.6186
Energy
20.52
Sc 3 C
3
Sc 3 P
15
Smiles
C1([H])([H])C([H])([H])[C@]([H])(C(OC([H])([H])[H])=O)N([H])C1=O
Zagreb
46
37 Flag
37
Chi 3 C
0.69104
Chi 3 P
3.18406
Chi V 0
5.7163
Chi V 1
3.10977
Chi V 2
2.18193
C Count
6
Kappa 1
8.1
Kappa 2
3.40828
Kappa 3
1.99111
Mol Log P
-0.5620000000000003
N Count
1
O Count
3
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
32.856
Chi 3 Ch
0
Dipole X
1.05901
Dipole Y
1.3297
Dipole Z
-0.65367
Iac Mean
1.67982
In Ch Ikey
HQGPKMSGXAUKHT-BYPYZUCNSA-N
Is Chiral
0
Suppress
0
Tcm Name
太子蔘
Admet Bbb
-1.209
Chi V 3 C
0.22234
Chi V 3 P
1.48099
Es Sum D O
21.277
Es Sum T N
0
E Adj Equ
82.6746
E Adj Mag
122.211
Hba Count
3
Hbd Count
1
Iac Total
31.9166
Jurs Rasa
0.51537
Jurs Rncg
0.26954
Jurs Rncs
4.90965
Jurs Rpcg
0.41683
Jurs Rpcs
2.81893
Jurs Rpsa
0.48462
Jurs Sasa
289.619
Jurs Tasa
149.263
Jurs Tpsa
140.356
Num Atoms
10
Num Bonds
10
Num Rings
1
Shadow Xy
40.1384
Shadow Xz
29.8639
Shadow Yz
17.6458
Shadow Nu
2.41518
V Adj Equ
72.1928
V Adj Mag
86.4386
Mol2 Path
/TCM_database/13.补虚药(60-62)/1.补气药(15-15)/太子蔘/Structure/methyl pyroglutamate.mol2
Reference
2487
Chi V 3 Ch
0
Dipole Mag
1.82123
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
0
Es Sum Ss O
4.428
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
7.20989
Kappa 2 Am
2.78888
Kappa 3 Am
1.5467
Num Hdonors
1
Num Chains
3
Num Rings3
0
Num Rings4
0
Num Rings5
1
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
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.43
Es Sum S Ch3
1.312
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
2.491
Es Sum Sss N
0
Jurs Dpsa 1
-20.5591
Jurs Dpsa 3
45.0222
Jurs Fnsa 1
0.53549
Jurs Fnsa 2
-0.63152
Jurs Fnsa 3
-0.12369
Jurs Fpsa 1
0.4645
Jurs Fpsa 2
0.31332
Jurs Fpsa 3
0.03176
Jurs Pnsa 1
155.089
Jurs Pnsa 2
-182.898
Jurs Pnsa 3
-35.8216
Jurs Ppsa 1
134.53
Jurs Ppsa 3
9.20062
Jurs Wnsa 1
44.9168
Jurs Wnsa 2
-52.9708
Jurs Wnsa 3
-10.3746
Jurs Wpsa 1
38.9625
Jurs Wpsa 3
2.66467
Num Pi Bonds
0
Tcm Name En
Pseudostellaria heterophylla
Level1 Name
13.补虚药(60-62)
Level2 Name
1.补气药(15-15)
Admet Psa 2 D
56.341
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
0
Es Count Ss O
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.991
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.406
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
4
Num H Donors
1
Admet Alog P98
-0.529
Admet Ext Ppb
-12.3507
Drug Likeness
0.5
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
2
Es Count S Ch3
1
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
1
Es Count Sss N
0
Es Sum Sssss P
0
Num Hacceptors
3
Num Fragments
1
Num Hydrogens
9
Num Ring Bonds
5
Organic Count
10
Rad Of Gyration
1.77719
Shadow Xyfrac
0.6597
Shadow Xzfrac
0.70588
Shadow Yzfrac
0.70046
Strain Energy
5.38
Es Count Ss Ch2
2
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
143.058
Molecular Sasa
303.408
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.1084
Shadow Ylength
6.019
Shadow Zlength
4.18535
Level1 Name En
tonifying and replenishing medicinal
Level2 Name En
qi-tonifying medicinal
Admet Bbb Level
3
Isomeric Smiles
COC(=O)[C@@H]1CCC(=O)N1
Molecular Savol
265.711
Num Atom Classes
10
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-7.79338
Admet Solubility
-0.262
Canonical Smiles
COC(=O)C1CCC(=O)N1
Herb Alias Names
4931-66-2Methyl L-pyroglutamateMethyl (S)-(+)-2-pyrrolidone-5-carboxylateL-PYROGLUTAMIC ACID METHYL ESTERMethyl 5-oxo-L-prolinatemethyl (2S)-5-oxopyrrolidine-2-carboxylate(S)-Methyl 5-oxopyrrolidine-2-carboxylateProline, 5-oxo-, methyl esterMethyl (S)-Pyroglutamate
Minimized Energy
15.14
Molecular Volume
113.87
Molecular Weight
143.141
Num Macro Chains
0
Molecular Formula
C6H9NO3
Molecular Formula
C6H9NO3
Num Rotatable Bonds
1
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
10
Num Explicit Bonds
10
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
2
Molecular Polar Sasa
91.4478
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-0.418
Admet Ext Hepatotoxic
-3.38067
Admet Unknown Alog P98
0
Molecular Surface Area
150.76
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
4
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
4
Molecular Polar Surface Area
55.4
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.301
Admet Ext Ppb Applicability#Md
13.9226
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
12.9597
Admet Ext Ppb Applicability#Mdpvalue
0.000148
Molecular Fractional Polar Surface Area
0.367
Admet Ext Hepatotoxic Applicability#Md
11.1894
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000335
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.003335