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Herb: 6Ingredient: 1Links: 6
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 32241
- Core Entity Id
- 39026
- Source Entity Count
- 1
- Preferred Name
- S-(2-carboxyethyl)-l-cysteine
- Name En
- Pubchem Id
- 23618202
- Smiles Canonical
- C(CSCC(C(=O)O)N)C(=O)O
- Molecular Formula
- C6H11NO4S
- Molecular Weight
- 193.2240
- Inchikey
- FBPINGSGHKXIQA-BYPYZUCNSA-N
- Inchi
- InChI=1S/C6H11NO4S/c7-4(6(10)11)3-12-2-1-5(8)9/h4H,1-3,7H2,(H,8,9)(H,10,11)/t4-/m0/s1
- Isomeric Smiles
- C(CSC[C@@H](C(=O)O)N)C(=O)O
- Cas Id
- Ob Score
- Mol Logp
- -0.3938
- Num H Donors
- 3
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.4960
- Polar Surface Area
- 125.9200
- Molecular Volume
- 149.8900
- Alogp
- -3.1670
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
S-(2-Carboxyethyl)-L-Cysteine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
S-(2-Carboxyethyl)-L-cysteine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
S-(2-carboxyethyl)-l-cysteine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
S-(2-carboxyethyl)-l-cysteine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
s-(2-carboxyethyl)-l-cysteine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2R)-2-amino-3-(2-carboxyethylsulfanyl)propanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2R)-2-amino-3-[(2-carboxyethyl)sulfanyl]propanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
3-((2-Carboxyethyl)thio)alanine
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-((2-Carboxyethyl)thio)alanine
Role
alias
Source
HERB_v2
Preferred
No
Name
4033-46-9
Role
alias
Source
HERB_v2
Preferred
No
Name
4033-46-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
L-Cysteine, S-(2-carboxyethyl)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
L-Cysteine, S-(2-carboxyethyl)-
Role
alias
Source
HERB_v2
Preferred
No
Name
S-(2-Carboxyethyl)cysteine
Role
alias
Source
itcmdb_public
Preferred
No
Name
S-(2-Carboxyethyl)cysteine
Role
alias
Source
HERB_v2
Preferred
No
Name
S-2-Carboxyethyl-L-cysteine
Role
alias
Source
itcmdb_public
Preferred
No
Name
S-2-Carboxyethyl-L-cysteine
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-95OL8J8K17
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-95OL8J8K17
Role
alias
Source
itcmdb_public
Preferred
No
Name
s-carboxyethyl-l-cysteine
Role
alias
Source
HERB_v2
Preferred
No
Name
s-carboxyethyl-l-cysteine
Role
alias
Source
itcmdb_public
Preferred
No
Name
合欢皮
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HE HUAN PI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Silktree Albizia Bark
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(2R)-2-amino-3-(2-carboxyethylsulfanyl)propanoic acid(2R)-2-amino-3-[(2-carboxyethyl)sulfanyl]propanoic acid3-((2-Carboxyethyl)thio)alanine4033-46-9L-Cysteine, S-(2-carboxyethyl)-S-(2-Carboxyethyl)cysteineS-2-Carboxyethyl-L-cysteineUNII-95OL8J8K17s-carboxyethyl-l-cysteine合欢皮HE HUAN PISilktree Albizia Bark
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN042696
Tcmid
3171
Sym Map
SMIT26575
Pub Chem
23618202
Tcmbank
TCMBANKIN025110TCMBANKIN055343
Etcm Ingredient
S-(2-Carboxyethyl)-L-cysteine
Itcmdb Generated
ITX-INGREDIENT-4F4FC3DFD67BITX-INGREDIENT-AAB2E6801A5CITX-INGREDIENT-729966130AD8
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.08496
Jx
3.09587
Jy
3.33955
Bic
0.83367
Cic
0.5
Phi
5.90718
Sic
0.86052
Log D
-4.462
Sc 0
12
Sc 1
11
Sc 2
13
Type
Other ingredients
Alog P
-3.167
Chi 0
9.56047
Chi 1
5.53658
Chi 2
4.8996
In Ch I
InChI=1S/C6H11NO4S/c7-4(6(10)11)3-12-2-1-5(8)9/h4H,1-3,7H2,(H,8,9)(H,10,11)/t4-/m0/s1
Mol Wt
193.224
Pmi X
25.4709
Energy
4.63
Sc 3 C
3
Sc 3 P
11
Smiles
C(CSCC(C(=O)O)N)C(=O)O
Zagreb
48
Chi 3 C
0.97728
Chi 3 P
2.82901
Chi V 0
7.21168
Chi V 1
4.47132
Chi V 2
3.31321
Kappa 1
12
Kappa 2
6.50887
Kappa 3
7.43801
Mol Log P
-0.3938
Sc 3 Ch
0
Version
v2
Alog P Mr
38.207
Chi 3 Ch
0
Dipole X
0.77815
Dipole Y
0.65958
Dipole Z
0.97991
Iac Mean
1.84688
In Ch Ikey
FBPINGSGHKXIQA-BYPYZUCNSA-N
Is Chiral
0
Suppress
0
Tcm Name
合欢皮
Admet Bbb
-1.993
Chi V 3 C
0.2351
Chi V 3 P
2.16249
Es Sum D O
20.189
Es Sum T N
0
E Adj Equ
90.8347
E Adj Mag
122.211
Hba Count
2
Hbd Count
1
Iac Total
42.4784
Jurs Rasa
0.32024
Jurs Rncg
0.19841
Jurs Rncs
10.5873
Jurs Rpcg
0.39504
Jurs Rpcs
3.24409
Jurs Rpsa
0.67975
Jurs Sasa
363.267
Jurs Tasa
116.336
Jurs Tpsa
246.931
Num Atoms
12
Num Bonds
11
Num Rings
0
Shadow Xy
53.1025
Shadow Xz
40.5884
Shadow Yz
18.0484
Shadow Nu
3.17361
Tcm Name2
HE HUAN PI
V Adj Equ
88.8118
V Adj Mag
98.1075
Mol2 Path
/TCM_database/2003_3d_all/1182.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
1.4145
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
16.562
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
11.57
Kappa 2 Am
6.12672
Kappa 3 Am
7.02513
Num Hdonors
3
Num Chains
4
Num Rings3
0
Num Rings4
0
Num Rings5
0
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
-1.941
Es Sum S Ch3
0
Es Sum S Nh2
5.165
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-154.589
Jurs Dpsa 3
82.1602
Jurs Fnsa 1
0.71277
Jurs Fnsa 2
-1.1917
Jurs Fnsa 3
-0.20497
Jurs Fpsa 1
0.28722
Jurs Fpsa 2
0.20072
Jurs Fpsa 3
0.0212
Jurs Pnsa 1
258.928
Jurs Pnsa 2
-432.904
Jurs Pnsa 3
-74.4574
Jurs Ppsa 1
104.339
Jurs Ppsa 3
7.70289
Jurs Wnsa 1
94.0601
Jurs Wnsa 2
-157.26
Jurs Wnsa 3
-27.0479
Jurs Wpsa 1
37.9031
Jurs Wpsa 3
2.7982
Num Pi Bonds
0
Tcm Name En
Silktree Albizia Bark
Admet Psa 2 D
102.772
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
0.69
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.9
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
5
Num H Donors
3
Admet Alog P98
-0.688
Admet Ext Ppb
-11.8496
Drug Likeness
0.496
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
0
Es Count S Nh2
1
Es Count S Nh3
0
Es Count Ss Nh
0
Es Count Sss N
0
Es Sum Sssss P
0
Num Hacceptors
4
Num Fragments
1
Num Hydrogens
11
Num Ring Bonds
0
Organic Count
12
Rad Of Gyration
2.94364
Shadow Xyfrac
0.62683
Shadow Xzfrac
0.70922
Shadow Yzfrac
0.67613
Strain Energy
3.68
Es Count Ss Ch2
3
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
193.041
Molecular Sasa
359.186
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.4768
Shadow Ylength
6.28598
Shadow Zlength
4.2465
Admet Bbb Level
3
Isomeric Smiles
C(CSC[C@@H](C(=O)O)N)C(=O)O
Molecular Savol
319.977
Num Atom Classes
12
Num Bridge Bonds
0
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
-7.07954
Admet Solubility
0.112
Canonical Smiles
C(CSCC(C(=O)O)N)C(=O)O
Herb Alias Names
4033-46-9S-(2-Carboxyethyl)cysteineL-Cysteine, S-(2-carboxyethyl)-s-carboxyethyl-l-cysteine(2R)-2-amino-3-[(2-carboxyethyl)sulfanyl]propanoic acid(2R)-2-amino-3-(2-carboxyethylsulfanyl)propanoic acidS-2-Carboxyethyl-L-cysteineUNII-95OL8J8K173-((2-Carboxyethyl)thio)alanine
Minimized Energy
0.95
Molecular Weight
193.040
Molecular Volume
149.89
Molecular Weight
193.22 g/mol
Num Macro Chains
0
Molecular Formula
C6H11NO4S
Molecular Formula
C6H11NO4S
Molecular Formula
C6H11NO4S
Num Rotatable Bonds
6
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
12
Num Explicit Bonds
11
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
0
Num Rotatable Bonds
6
Molecular Polar Sasa
222.421
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-1.056
Admet Ext Hepatotoxic
-12.2226
Admet Unknown Alog P98
0
Molecular Surface Area
204.7
Num Explicit Hydrogens
0
Num H Donors Lipinski
4
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
5
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
5
Molecular Polar Surface Area
125.92
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.619
Admet Ext Ppb Applicability#Md
12.4239
Fda Maximum Daily Dose (Fdamdd)
0.007
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
15.5289
Admet Ext Ppb Applicability#Mdpvalue
0.03307
Molecular Fractional Polar Surface Area
0.615
Admet Ext Hepatotoxic Applicability#Md
7.59144
Admet Ext Cyp2 D6 Applicability#Mdpvalue
1e-06
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.961659
Quantitative Estimate Of Drug Likeness（Qed）
0.496