Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Trial: 3Experiment: 2Herb: 12Ingredient: 1Target: 12Links: 29
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 15358
- Core Entity Id
- 20238
- Source Entity Count
- 1
- Preferred Name
- Iom
- Name En
- Pubchem Id
- 586
- Smiles Canonical
- CN(CC(=O)O)C(=N)N
- Molecular Formula
- C4H9N3O2
- Molecular Weight
- 131.1350
- Inchikey
- CVSVTCORWBXHQV-UHFFFAOYSA-N
- Inchi
- InChI=1S/C4H9N3O2/c1-7(4(5)6)2-3(8)9/h2H2,1H3,(H3,5,6)(H,8,9)
- Isomeric Smiles
- CN(CC(=O)O)C(=N)N
- Cas Id
- Ob Score
- 60.4658
- Mol Logp
- -1.1037
- Num H Donors
- 3
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.3270
- Polar Surface Area
- 90.4100
- Molecular Volume
- 101.8700
- Alogp
- -1.0950
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Iom
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Creatine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Creatine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Creatine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Creatine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Creatine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Iom
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Iom
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Iom
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
牛血;狗心;象肉;霞天膏;鲤鱼;狗肉;青蛙
Role
TCM_name
Source
TCMBank
Preferred
No
Name
NIU XUE;GOU XIN;XIANG ROU;XIA TIAN GAO;LI YU;GOU ROU;QING WA
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Ox Blood ;Dog Heart;Elephant Meat;Concentrated Beef Extract;Carp;Dog Meat;Pond Frog
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
2-(1-Methylguanidino)acetic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-(1-Methylguanidino)acetic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
57-00-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
57-00-1
Role
alias
Source
HERB_v2
Preferred
No
Name
Creatin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Creatin
Role
alias
Source
HERB_v2
Preferred
No
Name
Glycine, N-(aminoiminomethyl)-N-methyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Glycine, N-(aminoiminomethyl)-N-methyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
Kreatin
Role
alias
Source
HERB_v2
Preferred
No
Name
Kreatin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Krebiozon
Role
alias
Source
HERB_v2
Preferred
No
Name
Krebiozon
Role
alias
Source
itcmdb_public
Preferred
No
Name
N-amidinosarcosine
Role
alias
Source
itcmdb_public
Preferred
No
Name
N-amidinosarcosine
Role
alias
Source
HERB_v2
Preferred
No
Name
N-methyl-N-guanylglycine
Role
alias
Source
HERB_v2
Preferred
No
Name
N-methyl-N-guanylglycine
Role
alias
Source
itcmdb_public
Preferred
No
Name
creatine
Role
alias
Source
HERB_v2
Preferred
No
Name
creatine
Role
alias
Source
itcmdb_public
Preferred
No
Name
methylglycocyamine
Role
alias
Source
HERB_v2
Preferred
No
Name
methylglycocyamine
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Creatine牛血;狗心;象肉;霞天膏;鲤鱼;狗肉;青蛙NIU XUE;GOU XIN;XIANG ROU;XIA TIAN GAO;LI YU;GOU ROU;QING WAOx Blood ;Dog Heart;Elephant Meat;Concentrated Beef Extract;Carp;Dog Meat;Pond Frog2-(1-Methylguanidino)acetic acid57-00-1CreatinGlycine, N-(aminoiminomethyl)-N-methyl-KreatinKrebiozonN-amidinosarcosineN-methyl-N-guanylglycinemethylglycocyamine
Cross References
Trusted external identifiers retained for this final record.
Cas
57-00-1
Herb
HBIN021663HBIN030250
Npass
NPC178259
Tcmid
4221
Tcmsp
MOL006290
Sym Map
SMIT07933SMIT14793
Pub Chem
586
Tcmbank
TCMBANKIN055518TCMBANKIN061291
Etcm Ingredient
Creatine
Itcmdb Generated
ITX-INGREDIENT-169AC88D5544ITX-INGREDIENT-16B5BB970923ITX-INGREDIENT-C71929972702
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.72548
Jx
3.37878
Jy
3.70907
Bic
0.82045
Cic
0.44444
Phi
2.66169
Sic
0.85979
Log D
-2.66
Sc 0
9
Sc 1
8
Sc 2
10
Type
Other ingredientsOther ingredients,Metabolic ingredients
Alog P
-1.095
Chi 0
7.43915
Chi 1
4.03658
Chi 2
3.85084
In Ch I
InChI=1S/C4H9N3O2/c1-7(4(5)6)2-3(8)9/h2H2,1H3,(H3,5,6)(H,8,9)
Mol Wt
131.135
Pmi X
28.894
Energy
9.84
Sc 3 C
3
Sc 3 P
8
Smiles
C(=N[H])(N(C([H])([H])C(O[H])=O)C([H])([H])[H])N([H])[H]CN(CC(=O)O)C(=N)N
Zagreb
36
Chi 3 C
0.97728
Chi 3 P
1.98126
Chi V 0
5.08713
Chi V 1
2.307
Chi V 2
1.63504
Kappa 1
9
Kappa 2
3.92
Kappa 3
4.5
Mol Log P
-1.103729999999999
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
31.077
Chi 3 Ch
0
Dipole X
0.95699
Dipole Y
-2.23772
Dipole Z
-0.02274
Iac Mean
1.76524
In Ch Ikey
CVSVTCORWBXHQV-UHFFFAOYSA-N
Is Chiral
0
Ob Score
60.46582760.465827460.466
Suppress
0
Tcm Name
牛血;狗心;象肉;霞天膏;鲤鱼;狗肉;青蛙
Admet Bbb
-1.934
Chi V 3 C
0.28721
Chi V 3 P
0.78367
Es Sum D O
9.92
Es Sum T N
0
E Adj Equ
57.3464
E Adj Mag
86.4386
Hba Count
1
Hbd Count
1
Iac Total
31.7744
Jurs Rasa
0.35736
Jurs Rncg
0.23592
Jurs Rncs
12.5384
Jurs Rpcg
0.53697
Jurs Rpcs
5.18773
Jurs Rpsa
0.64263
Jurs Sasa
270.338
Jurs Tasa
96.6105
Jurs Tpsa
173.728
Num Atoms
9
Num Bonds
8
Num Rings
0
Shadow Xy
38.239
Shadow Xz
23.3231
Shadow Yz
17.7202
Shadow Nu
2.50573
Tcm Name2
NIU XUE;GOU XIN;XIANG ROU;XIA TIAN GAO;LI YU;GOU ROU;QING WA
V Adj Equ
58.0739
V Adj Mag
64
Mol2 Path
/TCM_database/2003_3d_all/1700.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
2.43386
Es Sum Aa N
0
Es Sum Aa O
0
Es Sum D Nh
6.734
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
8.138
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
7.9
Kappa 2 Am
3.0323
Kappa 3 Am
3.47971
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
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
-1.232
Es Sum S Ch3
1.44
Es Sum S Nh2
4.93
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
1.127
Jurs Dpsa 1
-174.211
Jurs Dpsa 3
55.0267
Jurs Fnsa 1
0.8222
Jurs Fnsa 2
-1.15255
Jurs Fnsa 3
-0.17881
Jurs Fpsa 1
0.17779
Jurs Fpsa 2
0.09036
Jurs Fpsa 3
0.02474
Jurs Pnsa 1
222.275
Jurs Pnsa 2
-311.578
Jurs Pnsa 3
-48.3382
Jurs Ppsa 1
48.0637
Jurs Ppsa 3
6.68852
Jurs Wnsa 1
60.0893
Jurs Wnsa 2
-84.2315
Jurs Wnsa 3
-13.0677
Jurs Wpsa 1
12.9935
Jurs Wpsa 3
1.80816
Num Pi Bonds
0
Tcm Name En
Ox Blood ;Dog Heart;Elephant Meat;Concentrated Beef Extract;Carp;Dog Meat;Pond Frog
Admet Psa 2 D
91.096
Es Count Aa N
0
Es Count Aa O
0
Es Count D Nh
1
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
-0.227
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
Nplus O Count
5
Num H Donors
3
Admet Alog P98
-1.095
Admet Ext Ppb
-7.70115
Drug Likeness
0.327
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
1
Es Count S Nh2
1
Es Count S Nh3
0
Es Count Ss Nh
0
Es Count Sss N
1
Es Sum Sssss P
0
Num Hacceptors
2
Num Fragments
1
Num Hydrogens
9
Num Ring Bonds
0
Organic Count
9
Rad Of Gyration
1.98461
Shadow Xyfrac
0.65574
Shadow Xzfrac
0.77651
Shadow Yzfrac
0.76143
Strain Energy
10.03
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
0
Molecular Mass
131.069
Molecular Sasa
292.632
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
8.67533
Shadow Ylength
6.72176
Shadow Zlength
3.46218
Admet Bbb Level
3
Isomeric Smiles
CN(CC(=O)O)C(=N)N
Molecular Savol
256.063
Molecule Weight
131.16
Num Atom Classes
9
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-5.03329
Admet Solubility
0.912
Canonical Smiles
CN(CC(=O)O)C(=N)N
Herb Alias Names
57-00-1CreatinKreatinN-amidinosarcosineKrebiozonN-methyl-N-guanylglycine2-(1-Methylguanidino)acetic acidmethylglycocyamineGlycine, N-(aminoiminomethyl)-N-methyl-
Minimized Energy
-0.19
Molecular Weight
131.070
Molecular Volume
101.87
Molecular Weight
131.13 g/mol131.133
Molecule Formula
C4H9N3O2
Num Macro Chains
0
Molecular Formula
C4H9N3O2
Molecular Formula
C4H9N3O2
Molecular Formula
C4H9N3O2
Num Rotatable Bonds
2
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
9
Num Explicit Bonds
8
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
0
Num Rotatable Bonds
3
Molecular Polar Sasa
175.549
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
0.759
Admet Ext Hepatotoxic
-6.7647
Admet Unknown Alog P98
0
Molecular Surface Area
163.52
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
90.41
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.599
Admet Ext Ppb Applicability#Md
9.31721
Fda Maximum Daily Dose (Fdamdd)
0.016
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
12.4846
Admet Ext Ppb Applicability#Mdpvalue
0.988225
Molecular Fractional Polar Surface Area
0.552
Admet Ext Hepatotoxic Applicability#Md
7.56334
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.001008
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.964825
Quantitative Estimate Of Drug Likeness（Qed）
0.327