Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Trial: 3Herb: 12Ingredient: 1Reference: 9Target: 12Links: 36
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 25164
- Core Entity Id
- 31164
- Source Entity Count
- 1
- Preferred Name
- Lycine
- Name En
- Pubchem Id
- 247
- Smiles Canonical
- C([H])([H])(N(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C(=O)O
- Molecular Formula
- C5H11NO2
- Molecular Weight
- 117.1480
- Inchikey
- KWIUHFFTVRNATP-UHFFFAOYSA-N
- Inchi
- InChI=1S/C5H11NO2/c1-6(2,3)4-5(7)8/h4H2,1-3H3
- Isomeric Smiles
- C[N+](C)(C)CC(=O)[O-]
- Cas Id
- 107-43-7
- Ob Score
- 40.9220
- Mol Logp
- -1.5575
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.4100
- Polar Surface Area
- 40.1200
- Molecular Volume
- 103.5800
- Alogp
- -3.0280
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Betaine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Betaine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Betaine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Lycine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Lycine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Lycine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
betaine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
betaine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
枸杞
Role
TCM_name
Source
TCMBank
Preferred
No
Name
梧桐子;甜菜;尾穗苋;土丁桂;棉花;海人草;枸杞子
Role
TCM_name
Source
TCMBank
Preferred
No
Name
WU TONG ZI;TIAN CAI;WEI SUI XIAN;DA BI GU;TU DING GUI;MIAN HUA;HAI REN CAO;HUANG QI ;GOU QI ZI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Lycium barbarum
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Phoenix Tree Seed ;Common Beet;Love-I ies-b leedi ng ;Common EvoIvuIus;Levant Cotton ;Membranous Milkvetch ;Chinese WoIfberry Fruit
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(2S)-2-amino-4-hydroxy-4-oxobutanoate
Role
alias
Source
TCMBank
Preferred
No
Name
107-43-7
Role
alias
Source
HERB_v2
Preferred
No
Name
107-43-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1L2WMU
Role
alias
Source
TCMBank
Preferred
No
Name
AC1Q5T26
Role
alias
Source
TCMBank
Preferred
No
Name
Abromine
Role
alias
Source
HERB_v2
Preferred
No
Name
Abromine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Aristolochic acid
Role
alias
Source
TCMBank
Preferred
No
Name
Betaine
Role
alias
Source
TCMBank
Preferred
No
Name
Betaine aspartate
Role
alias
Source
TCMBank
Preferred
No
Name
D07524
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 258-258-7
Role
alias
Source
TCMBank
Preferred
No
Name
Glycocoll betaine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Glycocoll betaine
Role
alias
Source
HERB_v2
Preferred
No
Name
Glycylbetaine
Role
alias
Source
HERB_v2
Preferred
No
Name
Glycylbetaine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Somathl (TN)
Role
alias
Source
TCMBank
Preferred
No
Name
TRIMETHYL GLYCINE (+)-ASPARTATE
Role
alias
Source
TCMBank
Preferred
No
Name
Trimethylglycine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Trimethylglycine
Role
alias
Source
HERB_v2
Preferred
No
Name
Trimethylglycocoll
Role
alias
Source
HERB_v2
Preferred
No
Name
Trimethylglycocoll
Role
alias
Source
itcmdb_public
Preferred
No
Name
aristolochic acid A
Role
alias
Source
TCMBank
Preferred
No
Name
betaine
Role
alias
Source
itcmdb_public
Preferred
No
Name
betaine
Role
alias
Source
HERB_v2
Preferred
No
Name
betaine hydrochloride
Role
alias
Source
TCMBank
Preferred
No
Name
carboxy-n,n,n-trimethylmethanaminium(3s)-3-amino-3-carboxypropanoate
Role
alias
Source
TCMBank
Preferred
No
Name
carboxymethyl(trimethyl)azanium
Role
alias
Source
TCMBank
Preferred
No
Name
glycine betaine
Role
alias
Source
TCMBank
Preferred
No
Name
glycine betaine
Role
alias
Source
HERB_v2
Preferred
No
Name
glycine betaine
Role
alias
Source
itcmdb_public
Preferred
No
Name
lycine
Role
alias
Source
itcmdb_public
Preferred
No
Name
lycine
Role
alias
Source
HERB_v2
Preferred
No
Name
oxyneurine
Role
alias
Source
HERB_v2
Preferred
No
Name
oxyneurine
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
4.补阴药(17-17)
Role
level2_name
Source
TCMBank
Preferred
No
Name
yin-tonifying medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Betaine枸杞梧桐子;甜菜;尾穗苋;土丁桂;棉花;海人草;枸杞子WU TONG ZI;TIAN CAI;WEI SUI XIAN;DA BI GU;TU DING GUI;MIAN HUA;HAI REN CAO;HUANG QI ;GOU QI ZILycium barbarumPhoenix Tree Seed ;Common Beet;Love-I ies-b leedi ng ;Common EvoIvuIus;Levant Cotton ;Membranous Milkvetch ;Chinese WoIfberry Fruit(2S)-2-amino-4-hydroxy-4-oxobutanoate107-43-7AC1L2WMUAC1Q5T26AbromineAristolochic acidBetaine aspartateD07524EINECS 258-258-7Glycocoll betaineGlycylbetaineSomathl (TN)TRIMETHYL GLYCINE (+)-ASPARTATETrimethylglycineTrimethylglycocollaristolochic acid Abetaine hydrochloridecarboxy-n,n,n-trimethylmethanaminium(3s)-3-amino-3-carboxypropanoatecarboxymethyl(trimethyl)azaniumglycine betaineoxyneurine13.补虚药(60-62)tonifying and replenishing medicinal4.补阴药(17-17)yin-tonifying medicinal
Cross References
Trusted external identifiers retained for this final record.
Cas
107-43-7
Hit
C0107
Herb
HBIN018163HBIN028136HBIN033911
Npass
NPC193154NPC59650
Tcmid
23051231823713
Tcmsp
MOL000430MOL002346
Sym Map
SMIT00042SMIT14463SMIT18419
Tcm Id
12373123741237512376123771237812379124741247514817148181481914820148211482214823148391516815169151701517417759177601776117762177631776417765177661776717768177691777017771177721777317774177751787317874226586277
Pub Chem
247
Tcmbank
TCMBANKIN039191TCMBANKIN055234TCMBANKIN057992
Drug Bank
DB06756
Etcm Ingredient
betaine
Itcmdb Generated
ITX-INGREDIENT-1FF11CD99277ITX-INGREDIENT-4F1FBFAC343FITX-INGREDIENT-5D6164FD0E86ITX-INGREDIENT-8F1D79BC7AEE
Attributes
Merged source attributes and domain-specific metadata.
Ic
2
Jx
3.30161
Jy
3.62729
Bic
0.66666
Cic
1
Phi
2.12433
Sic
0.66666
Log D
-3.028
Sc 0
8
Sc 1
7
Sc 2
10
Type
Blood ingredients,Other ingredients,Metabolic ingredients,QC ingredientsOther ingredients
Alog P
-3.028
Chi 0
6.78445
Chi 1
3.4165
Chi 2
4.15863
In Ch I
InChI=1S/C5H11NO2/c1-6(2,3)4-5(7)8/h4H2,1-3H3
Mol Wt
117.148
Pmi X
20.2347
Cas Id
107-43-7
Energy
9.78
Sc 3 C
5
Sc 3 P
5
Smiles
C([H])([H])(N(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C(=O)OC[N+](C)(C)CC(=O)[O-][O-]C(C([H])([H])[N+](C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])=O
Zagreb
34
37 Flag
37
Chi 3 C
1.9689
Chi 3 P
1.02062
Chi V 0
5.47081
Chi V 1
2.41967
Chi V 2
2.82044
C Count
5
Kappa 1
8
Kappa 2
2.51999
Kappa 3
7.19999
Mol Log P
-1.557499999999998
N Count
1
O Count
2
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
25.15
Chi 3 Ch
0
Dipole X
-1.58767
Dipole Y
-6.92263
Dipole Z
0.48201
Iac Mean
1.5288
In Ch Ikey
KWIUHFFTVRNATP-UHFFFAOYSA-N
Is Chiral
0
Ob Score
40.92240.9222967240.922297
Suppress
0
Tcm Name
枸杞梧桐子;甜菜;尾穗苋;土丁桂;棉花;海人草;枸杞子
Chi V 3 C
1.45482
Chi V 3 P
0.60344
Es Sum D O
9.999
Es Sum T N
0
E Adj Equ
47.8008
E Adj Mag
86.4386
Hba Count
0
Hbd Count
0
Iac Total
29.0472
Jurs Rasa
0.6296
Jurs Rncg
0.5
Jurs Rncs
19.3935
Jurs Rpcg
0.41089
Jurs Rpcs
2.97726
Jurs Rpsa
0.37039
Jurs Sasa
267.762
Jurs Tasa
168.585
Jurs Tpsa
99.1772
Num Atoms
8
Num Bonds
7
Num Rings
0
Shadow Xy
31.073
Shadow Xz
27.644
Shadow Yz
20.9999
Shadow Nu
1.44137
Tcm Name2
WU TONG ZI;TIAN CAI;WEI SUI XIAN;DA BI GU;TU DING GUI;MIAN HUA;HAI REN CAO;HUANG QI ;GOU QI ZI
V Adj Equ
48.5042
V Adj Mag
53.303
Mol2 Path
/TCM_database/13.补虚药(60-62)/4.补阴药(17-17)/枸杞/Structure/betaine.mol2/TCM_database/2003_3d_all/877.mol2
Reference
1, 2, 4, 15, 530, 658, 660
Chi V 3 Ch
0
Dipole Mag
7.11869
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
8.233
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
7.59
Kappa 2 Am
2.23909
Kappa 3 Am
6.80786
Num Hdonors
0
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
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
-0.753
Es Sum S Ch3
5.524
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
83.8997
Jurs Dpsa 3
65.6298
Jurs Fnsa 1
0.34333
Jurs Fnsa 2
-0.43647
Jurs Fnsa 3
-0.21824
Jurs Fpsa 1
0.65666
Jurs Fpsa 2
0.35224
Jurs Fpsa 3
0.02687
Jurs Pnsa 1
91.9314
Jurs Pnsa 2
-116.869
Jurs Pnsa 3
-58.4347
Jurs Ppsa 1
175.831
Jurs Ppsa 3
7.1951
Jurs Wnsa 1
24.6158
Jurs Wnsa 2
-31.2932
Jurs Wnsa 3
-15.6466
Jurs Wpsa 1
47.081
Jurs Wpsa 3
1.92657
Num Pi Bonds
0
Tcm Name En
Lycium barbarumPhoenix Tree Seed ;Common Beet;Love-I ies-b leedi ng ;Common EvoIvuIus;Levant Cotton ;Membranous Milkvetch ;Chinese WoIfberry Fruit
Level1 Name
13.补虚药(60-62)
Level2 Name
4.补阴药(17-17)
Admet Psa 2 D
34.601
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
0.18
Es Sum Ss Nh2
0
Es Sum Sss Ch
0
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0.481
Nplus O Count
3
Num H Donors
0
Admet Alog P98
-3.028
Admet Ext Ppb
-10.1244
Drug Likeness
0.41
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
3
Es Count S Nh2
0
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
11
Num Ring Bonds
0
Organic Count
8
Rad Of Gyration
1.71057
Shadow Xyfrac
0.74074
Shadow Xzfrac
0.63218
Shadow Yzfrac
0.6922
Strain Energy
8.69
Es Count Ss Ch2
1
Es Count Ss Nh2
0
Es Count Sss Ch
0
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
1
Molecular Mass
117.079
Molecular Sasa
279.424
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
7.77584
Shadow Ylength
5.39473
Shadow Zlength
5.62354
Level1 Name En
tonifying and replenishing medicinal
Level2 Name En
yin-tonifying medicinal
Admet Bbb Level
4
Isomeric Smiles
C[N+](C)(C)CC(=O)[O-]
Molecular Savol
241.363
Molecule Weight
117.17
Num Atom Classes
6
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.01702
Admet Solubility
2.098
Canonical Smiles
C[N+](C)(C)CC(=O)[O-]
Herb Alias Names
107-43-7glycine betaineoxyneurineTrimethylglycinelycineAbromineTrimethylglycocollGlycocoll betaineGlycylbetaine
Minimized Energy
1.09
Molecular Weight
118.090
Molecular Volume
103.58
Molecular Weight
117.146117.15 g/mol
Molecule Formula
C5H11NO2|C5H12NO2
Num Macro Chains
0
Molecular Formula
C5H12NO2+
Molecular Formula
C5H11NO2C5H12NO2
Molecular Formula
C5H11NO2
Num Rotatable Bonds
2
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
8
Num Explicit Bonds
7
Num Negative Atoms
1
Num Positive Atoms
1
Num Macro Residues
0
Num Ring Assemblies
0
Num Rotatable Bonds
2
Molecular Polar Sasa
68.3388
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-1.184
Admet Ext Hepatotoxic
-4.32176
Admet Unknown Alog P98
0
Molecular Surface Area
172.7
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
3
Admet Solubility Level
5
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
3
Molecular Polar Surface Area
40.12
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.244
Admet Ext Ppb Applicability#Md
8.98721
Fda Maximum Daily Dose (Fdamdd)
0.164
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
11.4122
Admet Ext Ppb Applicability#Mdpvalue
0.996921
Molecular Fractional Polar Surface Area
0.232
Admet Ext Hepatotoxic Applicability#Md
7.68681
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.010003
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.94921
Quantitative Estimate Of Drug Likeness（Qed）
0.509