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Herb: 4Ingredient: 1Target: 10Links: 14
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 26373
- Core Entity Id
- 32505
- Source Entity Count
- 1
- Preferred Name
- Methylselenocysteine
- Name En
- Pubchem Id
- 114835
- Smiles Canonical
- C[Se]C[C@H](N)C(=O)O
- Molecular Formula
- C4H9NO2Se
- Molecular Weight
- 182.0810
- Inchikey
- XDSSPSLGNGIIHP-VKHMYHEASA-N
- Inchi
- InChI=1S/C4H9NO2Se/c1-8-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1
- Isomeric Smiles
- C[Se]C[C@@H](C(=O)O)N
- Cas Id
- 26046-90-2
- Ob Score
- 35.7355
- Mol Logp
- -0.4311
- Num H Donors
- 2
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.5820
- Polar Surface Area
- 63.3200
- Molecular Volume
- 113.1800
- Alogp
- -2.4420
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Methylselenocysteine
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Se-Methyl-L-Selenocysteine
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Methylselenocysteine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Methylselenocysteine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Methylselenocysteine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Methylselenocysteine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Methylselenocysteine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Se-Methyl-L-Selenocysteine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Se-Methyl-L-selenocysteine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Se-methyl-l-selenocysteine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Se-methyl-l-selenocysteine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
se-methyl-l-selenocysteine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
双沟黄耆; 二沟黄芪
Role
TCM_name
Source
TCMBank
Preferred
No
Name
ER GOU HUANG QI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
BisuIcate MiIkvetch*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(2R)-2-amino-3-(methylseleno)propanoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
(2R)-2-amino-3-(methylseleno)propionic acid
Role
alias
Source
TCMBank
Preferred
No
Name
(2R)-2-amino-3-methylselanylpropanoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
(2R)-2-ammonio-3-(methylselanyl)propanoate
Role
alias
Source
TCMBank
Preferred
No
Name
(2R)-2-ammonio-3-(methylselanyl)propanoate
Role
alias
Source
SymMap_v2
Preferred
No
Name
(R)-2-Amino-3-(methylselanyl)propanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(R)-2-Amino-3-(methylselanyl)propanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(R)-2-Amino-3-(methylseleno)propionic acid
Role
alias
Source
TCMBank
Preferred
No
Name
09974_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
2574-71-2
Role
alias
Source
TCMBank
Preferred
No
Name
26046-90-2
Role
alias
Source
HERB_v2
Preferred
No
Name
26046-90-2
Role
alias
Source
TCMBank
Preferred
No
Name
26046-90-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-(Methylseleno)-L-alanine
Role
alias
Source
TCMBank
Preferred
No
Name
3-(Methylseleno)-L-alanine
Role
alias
Source
HERB_v2
Preferred
No
Name
3-(Methylseleno)-L-alanine
Role
alias
Source
itcmdb_public
Preferred
No
Name
C08293
Role
alias
Source
TCMBank
Preferred
No
Name
CCRIS 5465
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:58531
Role
alias
Source
SymMap_v2
Preferred
No
Name
CHEBI:58531
Role
alias
Source
TCMBank
Preferred
No
Name
L-Alanine, 3-(methylseleno)-
Role
alias
Source
HERB_v2
Preferred
No
Name
L-Alanine, 3-(methylseleno)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
L-Alanine, 3-(methylseleno)-
Role
alias
Source
TCMBank
Preferred
No
Name
Lopac0_000799
Role
alias
Source
TCMBank
Preferred
No
Name
Methylselenocysteine
Role
alias
Source
SymMap_v2
Preferred
No
Name
Methylselenocysteine
Role
alias
Source
HERB_v2
Preferred
No
Name
Methylselenocysteine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methylselenocysteine
Role
alias
Source
TCMBank
Preferred
No
Name
Se-Methyl-L-selenocysteine
Role
alias
Source
HERB_v2
Preferred
No
Name
Se-Methyl-L-selenocysteine
Role
alias
Source
TCMBank
Preferred
No
Name
Se-Methyl-L-selenocysteine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Se-Methyl-seleno-L-cysteine
Role
alias
Source
HERB_v2
Preferred
No
Name
Se-Methyl-seleno-L-cysteine
Role
alias
Source
TCMBank
Preferred
No
Name
Se-methyl-L-selenocysteine zwitterion
Role
alias
Source
SymMap_v2
Preferred
No
Name
Se-methyl-L-selenocysteine zwitterion
Role
alias
Source
TCMBank
Preferred
No
Name
Se-methylseleno-L-cysteine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Se-methylselenocysteine
Role
alias
Source
TCMBank
Preferred
No
Name
Se-methylselenocysteine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Se-methylselenocysteine
Role
alias
Source
SymMap_v2
Preferred
No
Name
Se-methylselenocysteine
Role
alias
Source
HERB_v2
Preferred
No
Name
Selenium-methylselenocystine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Selenium-methylselenocystine
Role
alias
Source
HERB_v2
Preferred
No
Name
Selenium-methylselenocystine
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Se-Methyl-L-Selenocysteine双沟黄耆; 二沟黄芪ER GOU HUANG QIBisuIcate MiIkvetch*(2R)-2-amino-3-(methylseleno)propanoic acid(2R)-2-amino-3-(methylseleno)propionic acid(2R)-2-amino-3-methylselanylpropanoic acid(2R)-2-ammonio-3-(methylselanyl)propanoate(R)-2-Amino-3-(methylselanyl)propanoic acid(R)-2-Amino-3-(methylseleno)propionic acid09974_FLUKA2574-71-226046-90-23-(Methylseleno)-L-alanineC08293CCRIS 5465CHEBI:58531L-Alanine, 3-(methylseleno)-Lopac0_000799Se-Methyl-seleno-L-cysteineSe-methyl-L-selenocysteine zwitterionSe-methylseleno-L-cysteineSe-methylselenocysteineSelenium-methylselenocystine
Cross References
Trusted external identifiers retained for this final record.
Cas
26046-90-2
Herb
HBIN035417HBIN043664
Tcmid
19676
Tcmsp
MOL005383
Sym Map
SMIT07155SMIT17660
Pub Chem
114835147004452666746603933
Tcmbank
TCMBANKIN003533TCMBANKIN021708TCMBANKIN057216
Etcm Ingredient
MethylselenocysteineSe-Methyl-L-selenocysteine
Itcmdb Generated
ITX-INGREDIENT-30884B3A368AITX-INGREDIENT-8FFEBDF6C173ITX-INGREDIENT-D7A4C6FD22D9
Attributes
Merged source attributes and domain-specific metadata.
Ic
3
Jx
3.13979
Jy
3.2542
Bic
1
Cic
0
Phi
3.39138
Sic
1
Log D
-2.423
Sc 0
8
Sc 1
7
Sc 2
8
Type
Other ingredients
Alog P
-2.442
Chi 0
6.56891
Chi 1
3.68073
Chi 2
3.00997
In Ch I
InChI=1S/C4H9NO2Se/c1-8-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1
Mol Wt
182.081
Pmi X
18.7819
Cas Id
26046-90-2
Energy
3.23
Sc 3 C
2
Sc 3 P
7
Smiles
C([H])([H])([H])[Se]C([H])([H])[C@]([H])(N([H])[H])C(=O)O[H]C[Se]CC(C(=O)O)NC[Se]CC(C(=O)[O-])[NH3+]
Zagreb
30
Chi 3 C
0.56903
Chi 3 P
1.88208
Chi V 0
6.33858
Chi V 1
5.0793
Chi V 2
3.31075
Kappa 1
8
Kappa 2
3.9375
Kappa 3
3.67346
Mol Log P
-0.4311
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
30.674
Chi 3 Ch
0
Dipole X
0.35021
Dipole Y
-0.74814
Dipole Z
0.86432
Iac Mean
1.82103
In Ch Ikey
XDSSPSLGNGIIHP-VKHMYHEASA-N
Is Chiral
0
Ob Score
35.73551135.7355112735.736
Suppress
0
Tcm Name
双沟黄耆; 二沟黄芪
Admet Bbb
-1.285
Chi V 3 C
0.17055
Chi V 3 P
2.11623
Es Sum D O
9.974
Es Sum T N
0
E Adj Equ
44.6558
E Adj Mag
64
Hba Count
1
Hbd Count
1
Iac Total
30.9575
Jurs Rasa
0.51721
Jurs Rncg
0.32741
Jurs Rncs
16.1374
Jurs Rpcg
0.7509
Jurs Rpcs
5.80364
Jurs Rpsa
0.48278
Jurs Sasa
288.421
Jurs Tasa
149.177
Jurs Tpsa
139.244
Num Atoms
8
Num Bonds
7
Num Rings
0
Shadow Xy
38.8007
Shadow Xz
30.1869
Shadow Yz
17.5982
Shadow Nu
2.41035
Tcm Name2
ER GOU HUANG QI
V Adj Equ
48.5042
V Adj Mag
53.303
Mol2 Path
/TCM_database/2003_3d_all/7638.mol2
Reference
658
Chi V 3 Ch
0
Dipole Mag
1.19558
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
8.198
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
7.59
Kappa 2 Am
3.57458
Kappa 3 Am
3.30267
Num Hdonors
2
Num Chains
3
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
0
Num Rings7
0
Num Rings8
0
Es Count D O
1
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
-0.895
Es Sum S Ch3
1.968
Es Sum S Nh2
5.143
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-155.754
Jurs Dpsa 3
48.7317
Jurs Fnsa 1
0.77001
Jurs Fnsa 2
-0.77731
Jurs Fnsa 3
-0.15777
Jurs Fpsa 1
0.22998
Jurs Fpsa 2
0.08429
Jurs Fpsa 3
0.01119
Jurs Pnsa 1
222.087
Jurs Pnsa 2
-224.19
Jurs Pnsa 3
-45.5021
Jurs Ppsa 1
66.3335
Jurs Ppsa 3
3.22963
Jurs Wnsa 1
64.0546
Jurs Wnsa 2
-64.6611
Jurs Wnsa 3
-13.1237
Jurs Wpsa 1
19.132
Jurs Wpsa 3
0.93149
Num Pi Bonds
0
Tcm Name En
BisuIcate MiIkvetch*
Admet Psa 2 D
64.656
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
1
Es Count Ss O
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.627
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.639
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
3
Num H Donors
2
Admet Alog P98
-0.348
Admet Ext Ppb
-7.3175
Drug Likeness
0.582
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
1
Es Count S Ch3
1
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
2
Num Fragments
1
Num Hydrogens
9
Num Ring Bonds
0
Organic Count
7
Rad Of Gyration
2.39963
Shadow Xyfrac
0.62808
Shadow Xzfrac
0.72735
Shadow Yzfrac
0.68663
Strain Energy
2.08
Es Count Ss Ch2
1
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
182.98
Molecular Sasa
277.034
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.0017
Shadow Ylength
6.17656
Shadow Zlength
4.14948
Admet Bbb Level
3
Isomeric Smiles
C[Se]C[C@@H](C(=O)O)N
Molecular Savol
242.672
Molecule Weight
182.1
Num Atom Classes
8
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-5.53059
Admet Solubility
0.416
Canonical Smiles
C[Se]CC(C(=O)O)N
Herb Alias Names
Se-methylselenocysteine26046-90-23-(Methylseleno)-L-alanine(R)-2-Amino-3-(methylselanyl)propanoic acidSe-Methyl-L-selenocysteineL-Alanine, 3-(methylseleno)-Selenium-methylselenocystineSe-Methyl-seleno-L-cysteineSe-methylseleno-L-cysteine
Minimized Energy
1.15
Molecular Weight
182.980
Molecular Volume
113.18
Molecular Weight
182.08182.09 g/mol
Num Macro Chains
0
Molecular Formula
C4H9NO2Se
Molecular Formula
C4H9NO2Se
Molecular Formula
C4H9NO2Se
Num Rotatable Bonds
3
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
8
Num Explicit Bonds
7
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
0
Num Rotatable Bonds
3
Molecular Polar Sasa
131.524
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
0.29
Admet Ext Hepatotoxic
-5.93695
Admet Unknown Alog P98
0
Molecular Surface Area
154.46
Num Explicit Hydrogens
0
Num H Donors Lipinski
3
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
5
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
3
Molecular Polar Surface Area
63.32
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.474
Admet Ext Ppb Applicability#Md
9.08034
Fda Maximum Daily Dose (Fdamdd)
0.011
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
13.9782
Admet Ext Ppb Applicability#Mdpvalue
0.995397
Molecular Fractional Polar Surface Area
0.409
Admet Ext Hepatotoxic Applicability#Md
5.01406
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000028
Admet Ext Hepatotoxic Applicability#Mdpvalue
1
Quantitative Estimate Of Drug Likeness（Qed）
0.582