ITCMDBv1
IngredientID 20436

Glutathion

C10H17N3O6S

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Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

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Trial: 4Herb: 12Ingredient: 1Meta-analysis: 4Reference: 4Target: 12Links: 36
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
20436
Core Entity Id
25896
Source Entity Count
1
Preferred Name
Glutathion
Name En
Pubchem Id
124886
Smiles Canonical
C(CC(=O)NC(CS)C(=O)NCC(=O)O)C(C(=O)O)N
Molecular Formula
C10H17N3O6S
Molecular Weight
307.3280
Inchikey
RWSXRVCMGQZWBV-WDSKDSINSA-N
Inchi
InChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/t5-,6-/m0/s1
Isomeric Smiles
C(CC(=O)N[C@@H](CS)C(=O)NCC(=O)O)[C@@H](C(=O)O)N
Cas Id
Ob Score
Mol Logp
-2.2061
Num H Donors
6
Num H Acceptors
6
Num Rotatable Bonds
9
Drug Likeness
0.2630
Polar Surface Area
197.6100
Molecular Volume
227.4000
Alogp
-4.7720

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
Glutathion
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Glutathione
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Glutathion
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Glutathion
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Glutathion
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Glutathione
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Glutathione
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Glutathione
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Glutathione
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Glutathione
Role
preferred
Source
TCMBank
Preferred
Yes
Name
glutathion
Role
preferred
Source
TCMBank
Preferred
Yes
Name
牡蛎肉; 小百部
Role
TCM_name
Source
TCMBank
Preferred
No
Name
MU LI ROU; XIAO BAI BU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Oyster Meat; Officinal Asparagus
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
70-18-8
Role
alias
Source
HERB_v2
Preferred
No
Name
70-18-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
Glutathion
Role
alias
Source
itcmdb_public
Preferred
No
Name
Glutathion
Role
alias
Source
HERB_v2
Preferred
No
Name
Glutathione-SH
Role
alias
Source
HERB_v2
Preferred
No
Name
Glutathione-SH
Role
alias
Source
itcmdb_public
Preferred
No
Name
Glutinal
Role
alias
Source
itcmdb_public
Preferred
No
Name
Glutinal
Role
alias
Source
HERB_v2
Preferred
No
Name
Isethion
Role
alias
Source
itcmdb_public
Preferred
No
Name
Isethion
Role
alias
Source
HERB_v2
Preferred
No
Name
L-Glutathione
Role
alias
Source
HERB_v2
Preferred
No
Name
L-Glutathione
Role
alias
Source
itcmdb_public
Preferred
No
Name
L-Glutathione reduced
Role
alias
Source
HERB_v2
Preferred
No
Name
L-Glutathione reduced
Role
alias
Source
itcmdb_public
Preferred
No
Name
Tathion
Role
alias
Source
HERB_v2
Preferred
No
Name
Tathion
Role
alias
Source
itcmdb_public
Preferred
No
Name
Tathione
Role
alias
Source
itcmdb_public
Preferred
No
Name
Tathione
Role
alias
Source
HERB_v2
Preferred
No
Name
glutathione
Role
alias
Source
HERB_v2
Preferred
No
Name
glutathione
Role
alias
Source
TCMBank
Preferred
No
Name
glutathione
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

Glutathione牡蛎肉; 小百部MU LI ROU; XIAO BAI BUOyster Meat; Officinal Asparagus70-18-8Glutathione-SHGlutinalIsethionL-GlutathioneL-Glutathione reducedTathionTathione

Cross References

Trusted external identifiers retained for this final record.

Hit
C0106
Herb
HBIN028061HBIN028062
Npass
NPC168718
Tcmid
244958784
Sym Map
SMIT24262SMIT24263
Pub Chem
124886
Tcmbank
TCMBANKIN053773TCMBANKIN057960
Etcm Ingredient
Glutathione
Itcmdb Generated
ITX-INGREDIENT-265C7F65A13EITX-INGREDIENT-32EE1E4B3579ITX-INGREDIENT-7C28CC1FEA7EITX-INGREDIENT-B16401B75515

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.58418
Jx
3.96465
Jy
4.27333
Bic
0.79233
Cic
0.73774
Phi
8.71777
Sic
0.8293
Log D
-6.151
Sc 0
20
Sc 1
19
Sc 2
24
Type
Metabolic ingredientsOther ingredients
Alog P
-4.772
Chi 0
15.7067
Chi 1
9.27296
Chi 2
8.25633
In Ch I
InChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/t5-,6-/m0/s1
Mol Wt
307.328
Pmi X
75.2074
Energy
10.25
Sc 3 C
6
Sc 3 P
24
Smiles
C(CC(=O)NC(CS)C(=O)NCC(=O)O)C(C(=O)O)NO([H])C(=O)[C@]([H])(N([H])[H])C([H])([H])C([H])([H])C(N([H])[C@]([H])(C(=O)N([H])C([H])([H])C(=O)O[H])C([H])([H])S[H])=O
Zagreb
86
Chi 3 C
1.66832
Chi 3 P
5.48647
Chi V 0
11.4295
Chi V 1
6.2889
Chi V 2
4.26277
Kappa 1
20
Kappa 2
10.6875
Kappa 3
9.5625
Mol Log P
-2.206099999999998
Sc 3 Ch
0
Version
v2
Alog P Mr
63.516
Chi 3 Ch
0
Dipole X
2.14272
Dipole Y
1.16874
Dipole Z
1.49566
Iac Mean
1.88591
In Ch Ikey
RWSXRVCMGQZWBV-WDSKDSINSA-N
Is Chiral
0
Suppress
0
Tcm Name
牡蛎肉; 小百部
Chi V 3 C
0.46826
Chi V 3 P
2.61287
Es Sum D O
43.742
Es Sum T N
0
E Adj Equ
204.15
E Adj Mag
268.078
Hba Count
4
Hbd Count
3
Iac Total
69.779
Jurs Rasa
0.33563
Jurs Rncg
0.11527
Jurs Rncs
5.73108
Jurs Rpcg
0.20604
Jurs Rpcs
1.99061
Jurs Rpsa
0.66436
Jurs Sasa
495.688
Jurs Tasa
166.371
Jurs Tpsa
329.317
Num Atoms
20
Num Bonds
19
Num Rings
0
Shadow Xy
81.9301
Shadow Xz
57.3827
Shadow Yz
25.3132
Shadow Nu
3.80043
Tcm Name2
MU LI ROU; XIAO BAI BU
V Adj Equ
181.177
V Adj Mag
199.421
Mol2 Path
/TCM_database/2003_3d_all/3471.mol2
Reference
6, 658, 1521, 5507
Chi V 3 Ch
0
Dipole Mag
2.86255
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
16.949
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
18.51
Kappa 2 Am
9.41953
Kappa 3 Am
8.34362
Num Hdonors
6
Num Chains
7
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
0
Num Rings7
0
Num Rings8
0
Es Count D O
4
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
-3.679
Es Sum S Ch3
0
Es Sum S Nh2
5.229
Es Sum S Nh3
0
Es Sum Ss Nh
4.416
Es Sum Sss N
0
Jurs Dpsa 1
-238.221
Jurs Dpsa 3
113.13
Jurs Fnsa 1
0.74029
Jurs Fnsa 2
-2.12246
Jurs Fnsa 3
-0.20028
Jurs Fpsa 1
0.2597
Jurs Fpsa 2
0.34737
Jurs Fpsa 3
0.02795
Jurs Pnsa 1
366.954
Jurs Pnsa 2
-1052.08
Jurs Pnsa 3
-99.2725
Jurs Ppsa 1
128.733
Jurs Ppsa 3
13.857
Jurs Wnsa 1
181.895
Jurs Wnsa 2
-521.502
Jurs Wnsa 3
-49.2082
Jurs Wpsa 1
63.8116
Jurs Wpsa 3
6.86873
Num Pi Bonds
0
Tcm Name En
Oyster Meat; Officinal Asparagus
Admet Psa 2 D
162.994
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
-0.828
Es Sum Ss Nh2
0
Es Sum Sss Ch
-2.151
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
9
Num H Donors
6
Admet Alog P98
-2.293
Admet Ext Ppb
-16.1458
Drug Likeness
0.263
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
4
Es Count S Ch3
0
Es Count S Nh2
1
Es Count S Nh3
0
Es Count Ss Nh
2
Es Count Sss N
0
Es Sum Sssss P
0
Num Hacceptors
6
Num Fragments
1
Num Hydrogens
17
Num Ring Bonds
0
Organic Count
20
Rad Of Gyration
3.8499
Shadow Xyfrac
0.60792
Shadow Xzfrac
0.69194
Shadow Yzfrac
0.71381
Strain Energy
9.02
Es Count Ss Ch2
4
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
307.084
Molecular Sasa
493.613
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
17.7529
Shadow Ylength
7.59142
Shadow Zlength
4.67129
Admet Bbb Level
4
Isomeric Smiles
C(CC(=O)N[C@@H](CS)C(=O)NCC(=O)O)[C@@H](C(=O)O)N
Molecular Savol
441.405
Num Atom Classes
20
Num Bridge Bonds
0
Num H Acceptors
8
Num Repeat Units
0
Admet Ext Cyp2 D6
-8.19839
Admet Solubility
-0.435
Canonical Smiles
C(CC(=O)NC(CS)C(=O)NCC(=O)O)C(C(=O)O)N
Herb Alias Names
glutathione70-18-8L-GlutathioneL-Glutathione reducedIsethionTathionGlutathione-SHGlutinalTathione
Minimized Energy
1.23
Molecular Weight
307.080
Molecular Volume
227.4
Molecular Weight
307.323307.33 g/mol
Num Macro Chains
0
Molecular Formula
C10H17N3O6S
Molecular Formula
C10H17N3O6S
Molecular Formula
C10H17N3O6S
Num Rotatable Bonds
9
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
20
Num Explicit Bonds
19
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
0
Num Rotatable Bonds
9
Molecular Polar Sasa
345.675
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-0.828
Admet Ext Hepatotoxic
-11.7405
Admet Unknown Alog P98
0
Molecular Surface Area
320.92
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
9
Molecular Polar Surface Area
197.61
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.7
Admet Ext Ppb Applicability#Md
13.386
Fda Maximum Daily Dose (Fdamdd)
0.004
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
18.2182
Admet Ext Ppb Applicability#Mdpvalue
0.001376
Molecular Fractional Polar Surface Area
0.615
Admet Ext Hepatotoxic Applicability#Md
8.93148
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.491756
Quantitative Estimate Of Drug Likeness（Qed）
0.263