ITCMDBv1
IngredientID 19711

Gamma-l-glutamyl-s-(prop-1-enyl)cystein sulfoxide

C11H18N2O6S

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
19711
Core Entity Id
25091
Source Entity Count
1
Preferred Name
Gamma-l-glutamyl-s-(prop-1-enyl)cystein sulfoxide
Name En
Pubchem Id
11174243
Smiles Canonical
CC=CS(=O)CC(C(=O)O)NC(=O)CCC(C(=O)O)N
Molecular Formula
C11H18N2O6S
Molecular Weight
306.3400
Inchikey
LMNDKWXDMBGGAL-DGLWNAOESA-N
Inchi
InChI=1S/C11H18N2O6S/c1-2-5-20(19)6-8(11(17)18)13-9(14)4-3-7(12)10(15)16/h2,5,7-8H,3-4,6,12H2,1H3,(H,13,14)(H,15,16)(H,17,18)/b5-2+/t7-,8-,20?/m0/s1
Isomeric Smiles
C/C=C/S(=O)C[C@@H](C(=O)O)NC(=O)CC[C@@H](C(=O)O)N
Cas Id
Ob Score
Mol Logp
-0.9698
Num H Donors
4
Num H Acceptors
5
Num Rotatable Bonds
9
Drug Likeness
0.4280
Polar Surface Area
166.0000
Molecular Volume
234.9500
Alogp
-4.2750

Names

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

Name
Gamma-l-glutamyl-s-(prop-1-enyl)cystein sulfoxide
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Gamma-l-glutamyl-s-(prop-1-enyl)cystein sulfoxide
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
gamma-L-Glutamyl-S-(prop-1-enyl)cystein sulfoxide
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
gamma-l-glutamyl-s-(prop-1-enyl)cystein sulfoxide
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2S)-2-Amino-5-(((1R)-1-carboxy-2-(prop-1-en-1-ylsulfinyl)ethyl)amino)-5-oxopentanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S)-2-Amino-5-(((1R)-1-carboxy-2-(prop-1-en-1-ylsulfinyl)ethyl)amino)-5-oxopentanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
19123-62-7
Role
alias
Source
HERB_v2
Preferred
No
Name
19123-62-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
L-?gamma-?Glutamyl-?3-?(1-?propenylsulfinyl)?-?L-?alanine
Role
alias
Source
HERB_v2
Preferred
No
Name
L-?gamma-?Glutamyl-?3-?(1-?propenylsulfinyl)?-?L-?alanine
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL2639637
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL2639637
Role
alias
Source
HERB_v2
Preferred
No
Name
gamma-L-Glutamyl-S-(1-propenyl)-cysteine sulfoxide
Role
alias
Source
HERB_v2
Preferred
No
Name
gamma-L-Glutamyl-S-(1-propenyl)-cysteine sulfoxide
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(2S)-2-Amino-5-(((1R)-1-carboxy-2-(prop-1-en-1-ylsulfinyl)ethyl)amino)-5-oxopentanoic acid19123-62-7L-?gamma-?Glutamyl-?3-?(1-?propenylsulfinyl)?-?L-?alanineSCHEMBL2639637gamma-L-Glutamyl-S-(1-propenyl)-cysteine sulfoxide

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN027149HBIN049147
Npass
NPC206719
Tcmid
256598779
Sym Map
SMIT15641
Pub Chem
11174243
Tcmbank
TCMBANKIN044329
Etcm Ingredient
gamma-L-Glutamyl-S-(prop-1-enyl)cystein sulfoxide
Itcmdb Generated
ITX-INGREDIENT-D8DB8FB2FBC7

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.52192
Jx
4.10683
Jy
4.43004
Bic
0.76814
Cic
0.79999
Phi
8.80553
Sic
0.81489
Log D
-5.654
Sc 0
20
Sc 1
19
Sc 2
24
Alog P
-4.275
Chi 0
15.7067
Chi 1
9.27296
Chi 2
8.27317
In Ch I
InChI=1S/C11H18N2O6S/c1-2-5-20(19)6-8(11(17)18)13-9(14)4-3-7(12)10(15)16/h2,5,7-8H,3-4,6,12H2,1H3,(H,13,14)(H,15,16)(H,17,18)/b5-2+/t7-,8-,20?/m0/s1
Mol Wt
306.34
Pmi X
165.821
Energy
9.55
Sc 3 C
6
Sc 3 P
24
Smiles
CC=CS(=O)CC(C(=O)O)NC(=O)CCC(C(=O)O)N
Zagreb
86
Chi 3 C
1.64638
Chi 3 P
5.38739
Chi V 0
11.7602
Chi V 1
7.16281
Chi V 2
5.32555
Kappa 1
20
Kappa 2
10.6875
Kappa 3
9.5625
Mol Log P
-0.9697999999999973
Sc 3 Ch
0
Alog P Mr
66.248
Chi 3 Ch
0
Dipole X
2.1565
Dipole Y
12.0853
Dipole Z
3.84778
Iac Mean
1.8105
In Ch Ikey
LMNDKWXDMBGGAL-DGLWNAOESA-N
Is Chiral
0
Chi V 3 C
0.60161
Chi V 3 P
3.4893
Es Sum D O
44.281
Es Sum T N
0
E Adj Equ
204.15
E Adj Mag
268.078
Hba Count
4
Hbd Count
2
Iac Total
68.7991
Jurs Rasa
0.39619
Jurs Rncg
0.20094
Jurs Rncs
4.99512
Jurs Rpcg
0.44823
Jurs Rpcs
7.26753
Jurs Rpsa
0.6038
Jurs Sasa
502.933
Jurs Tasa
199.259
Jurs Tpsa
303.674
Num Atoms
20
Num Bonds
19
Num Rings
0
Shadow Xy
82.1318
Shadow Xz
53.1444
Shadow Yz
34.602
Shadow Nu
2.99609
V Adj Equ
181.177
V Adj Mag
199.421
Mol2 Path
/TCM_database/2003_3d_all/3466.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
12.865
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
17.457
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
18.58
Kappa 2 Am
9.4785
Kappa 3 Am
8.40018
Num Hdonors
4
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
2.838
Es Sum Dss C
-3.188
Es Sum S Ch3
1.638
Es Sum S Nh2
5.222
Es Sum S Nh3
0
Es Sum Ss Nh
2.186
Es Sum Sss N
0
Jurs Dpsa 1
-342.014
Jurs Dpsa 3
120.153
Jurs Fnsa 1
0.84001
Jurs Fnsa 2
-2.56993
Jurs Fnsa 3
-0.198
Jurs Fpsa 1
0.15998
Jurs Fpsa 2
0.28433
Jurs Fpsa 3
0.04091
Jurs Pnsa 1
422.473
Jurs Pnsa 2
-1292.5
Jurs Pnsa 3
-99.5769
Jurs Ppsa 1
80.4596
Jurs Ppsa 3
20.5758
Jurs Wnsa 1
212.476
Jurs Wnsa 2
-650.04
Jurs Wnsa 3
-50.0805
Jurs Wpsa 1
40.4658
Jurs Wpsa 3
10.3482
Num Pi Bonds
0
Admet Psa 2 D
150.184
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
-0.575
Es Sum Ss Nh2
0
Es Sum Sss Ch
-2.471
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
8
Num H Donors
4
Admet Alog P98
-1.797
Admet Ext Ppb
-11.4099
Drug Likeness
0.428
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
2
Es Count Dss C
3
Es Count S Ch3
1
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
0
Organic Count
20
Rad Of Gyration
4.00952
Shadow Xyfrac
0.52337
Shadow Xzfrac
0.66568
Shadow Yzfrac
0.66063
Strain Energy
8.5
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
306.089
Molecular Sasa
488.091
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
15.4658
Shadow Ylength
10.1466
Shadow Zlength
5.162
Admet Bbb Level
4
Isomeric Smiles
C/C=C/S(=O)C[C@@H](C(=O)O)NC(=O)CC[C@@H](C(=O)O)N
Molecular Savol
429.836
Num Atom Classes
20
Num Bridge Bonds
0
Num H Acceptors
7
Num Repeat Units
0
Admet Ext Cyp2 D6
-9.93177
Admet Solubility
0.285
Canonical Smiles
CC=CS(=O)CC(C(=O)O)NC(=O)CCC(C(=O)O)N
Herb Alias Names
19123-62-7L-?gamma-?Glutamyl-?3-?(1-?propenylsulfinyl)?-?L-?alanineSCHEMBL2639637gamma-L-Glutamyl-S-(1-propenyl)-cysteine sulfoxide(2S)-2-Amino-5-(((1R)-1-carboxy-2-(prop-1-en-1-ylsulfinyl)ethyl)amino)-5-oxopentanoic acid
Minimized Energy
1.05
Molecular Weight
306.090
Molecular Volume
234.95
Molecular Weight
306.335
Num Macro Chains
0
Molecular Formula
C11H18N2O6S
Molecular Formula
C11H18N2O6S
Molecular Formula
C11H18N2O6S
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
295.271
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-2.439
Admet Ext Hepatotoxic
-10.0828
Admet Unknown Alog P98
0
Molecular Surface Area
321.98
Num Explicit Hydrogens
0
Num H Donors Lipinski
5
Num Pseudo Stereo Atoms
0
Admet Absorption Level
3
Admet Solubility Level
5
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
8
Molecular Polar Surface Area
166
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.604
Admet Ext Ppb Applicability#Md
15.5192
Fda Maximum Daily Dose (Fdamdd)
0.007
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
20.787
Admet Ext Ppb Applicability#Mdpvalue
0
Molecular Fractional Polar Surface Area
0.515
Admet Ext Hepatotoxic Applicability#Md
9.58985
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.19926
Quantitative Estimate Of Drug Likeness（Qed）
0.400