Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Experiment: 1Herb: 1Ingredient: 1Meta-analysis: 2Reference: 6Target: 12Links: 22
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 9826
- Core Entity Id
- 14090
- Source Entity Count
- 1
- Preferred Name
- Agmatine
- Name En
- Pubchem Id
- 199
- Smiles Canonical
- C(CCN=C(N)N)CN
- Molecular Formula
- C5H14N4
- Molecular Weight
- 130.1950
- Inchikey
- QYPPJABKJHAVHS-UHFFFAOYSA-N
- Inchi
- InChI=1S/C5H14N4/c6-3-1-2-4-9-5(7)8/h1-4,6H2,(H4,7,8,9)
- Isomeric Smiles
- C(CCN=C(N)N)CN
- Cas Id
- Ob Score
- Mol Logp
- -1.0013
- Num H Donors
- 3
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.2590
- Polar Surface Area
- 87.9200
- Molecular Volume
- 110.4400
- Alogp
- -0.9690
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Agmatine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Agmatine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
agmatine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(4-Aminobutyl)guanidine
Role
alias
Source
HERB_v2
Preferred
No
Name
(4-Aminobutyl)guanidine
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-(4-Aminobutyl)guanidine
Role
alias
Source
HERB_v2
Preferred
No
Name
1-(4-Aminobutyl)guanidine
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-Amino-4-guanidobutane
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-Amino-4-guanidobutane
Role
alias
Source
HERB_v2
Preferred
No
Name
2-(4-aminobutyl)guanidine
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-(4-aminobutyl)guanidine
Role
alias
Source
HERB_v2
Preferred
No
Name
306-60-5
Role
alias
Source
HERB_v2
Preferred
No
Name
306-60-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
Argmatine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Argmatine
Role
alias
Source
HERB_v2
Preferred
No
Name
N-(4-aminobutyl)guanidine
Role
alias
Source
HERB_v2
Preferred
No
Name
N-4-Aminobutylguanidine
Role
alias
Source
itcmdb_public
Preferred
No
Name
guanidine, (4-aminobutyl)-
Role
alias
Source
HERB_v2
Preferred
No
Name
guanidine, (4-aminobutyl)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
麦角菌
Role
TCM_name
Source
TCMBank
Preferred
No
Name
MAI JIAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Ergot
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(4-Aminobutyl)guanidine1-(4-Aminobutyl)guanidine1-Amino-4-guanidobutane2-(4-aminobutyl)guanidine306-60-5ArgmatineN-(4-aminobutyl)guanidineN-4-Aminobutylguanidineguanidine, (4-aminobutyl)-麦角菌MAI JIAOErgot
Cross References
Trusted external identifiers retained for this final record.
Hit
C0864
Herb
HBIN014872
Npass
NPC163099
Tcmid
749
Pub Chem
199
Tcmbank
TCMBANKIN000022TCMBANKIN051138
Itcmdb Generated
ITX-INGREDIENT-4AAA4A239609
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.6416
Jx
2.71488
Jy
2.86165
Bic
0.83333
Cic
0.52832
Phi
4.90902
Sic
0.83333
Log D
-2.074
Sc 0
9
Sc 1
8
Sc 2
8
Alog P
-0.969
Chi 0
7.11288
Chi 1
4.27005
Chi 2
3.24318
In Ch I
InChI=1S/C5H14N4/c6-3-1-2-4-9-5(7)8/h1-4,6H2,(H4,7,8,9)
Mol Wt
130.195
Pmi X
8.21496
Energy
1.03
Sc 3 C
1
Sc 3 P
6
Smiles
C(CCN=C(N)N)CN
Zagreb
32
Chi 3 C
0.40824
Chi 3 P
1.63502
Chi V 0
5.48312
Chi V 1
3.05047
Chi V 2
1.83623
Kappa 1
9
Kappa 2
6.125
Kappa 3
8
Mol Log P
-1.001299999999999
Sc 3 Ch
0
Alog P Mr
37.555
Chi 3 Ch
0
Dipole X
2.7649
Dipole Y
0.07565
Dipole Z
0.0003
Iac Mean
1.35344
In Ch Ikey
QYPPJABKJHAVHS-UHFFFAOYSA-N
Is Chiral
0
Tcm Name
麦角菌
Admet Bbb
-1.861
Chi V 3 C
0.07216
Chi V 3 P
0.94635
Es Sum D O
0
Es Sum T N
0
E Adj Equ
51.9218
E Adj Mag
64
Hba Count
0
Hbd Count
3
Iac Total
31.1293
Jurs Rasa
0.41732
Jurs Rncg
0.26695
Jurs Rncs
15.3559
Jurs Rpcg
0.98379
Jurs Rpcs
10.6926
Jurs Rpsa
0.58267
Jurs Sasa
304.423
Jurs Tasa
127.043
Jurs Tpsa
177.38
Num Atoms
9
Num Bonds
8
Num Rings
0
Shadow Xy
40.8641
Shadow Xz
32.2734
Shadow Yz
12.9544
Shadow Nu
3.41456
Tcm Name2
MAI JIAO
V Adj Equ
58.0739
V Adj Mag
64
Mol2 Path
/TCM_database/2003_3d_all/224.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
2.76593
Es Sum Aa N
0
Es Sum Aa O
0
Es Sum D Nh
6.765
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
0
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
8.22999
Kappa 2 Am
5.36831
Kappa 3 Am
7.22999
Num Hdonors
3
Num Chains
2
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
0
Num Rings7
0
Num Rings8
0
Es Count D O
0
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
0.034
Es Sum S Ch3
0
Es Sum S Nh2
10.248
Es Sum S Nh3
0
Es Sum Ss Nh
2.685
Es Sum Sss N
0
Jurs Dpsa 1
-235.83
Jurs Dpsa 3
56.2115
Jurs Fnsa 1
0.88733
Jurs Fnsa 2
-1.0984
Jurs Fnsa 3
-0.17943
Jurs Fpsa 1
0.11266
Jurs Fpsa 2
0.01616
Jurs Fpsa 3
0.00522
Jurs Pnsa 1
270.127
Jurs Pnsa 2
-334.377
Jurs Pnsa 3
-54.6223
Jurs Ppsa 1
34.2967
Jurs Ppsa 3
1.58915
Jurs Wnsa 1
82.2328
Jurs Wnsa 2
-101.792
Jurs Wnsa 3
-16.6283
Jurs Wpsa 1
10.4407
Jurs Wpsa 3
0.48377
Num Pi Bonds
0
Tcm Name En
Ergot
Admet Psa 2 D
88.977
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
0
Es Count Ss O
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
3.433
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
4
Num H Donors
4
Admet Alog P98
-0.969
Admet Ext Ppb
-12.181
Drug Likeness
0.259
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
0
Es Count S Nh2
2
Es Count S Nh3
0
Es Count Ss Nh
1
Es Count Sss N
0
Es Sum Sssss P
0
Num Hacceptors
2
Num Fragments
1
Num Hydrogens
14
Num Ring Bonds
0
Organic Count
9
Rad Of Gyration
2.5474
Shadow Xyfrac
0.67671
Shadow Xzfrac
0.81732
Shadow Yzfrac
0.73251
Strain Energy
1.48
Es Count Ss Ch2
4
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
130.122
Molecular Sasa
332.317
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
11.6116
Shadow Ylength
5.20051
Shadow Zlength
3.40061
Admet Bbb Level
3
Isomeric Smiles
C(CCN=C(N)N)CN
Molecular Savol
285.197
Num Atom Classes
9
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
0.096477
Admet Solubility
1.069
Canonical Smiles
C(CCN=C(N)N)CN
Herb Alias Names
1-(4-Aminobutyl)guanidine306-60-5(4-Aminobutyl)guanidineArgmatine1-Amino-4-guanidobutaneN-(4-aminobutyl)guanidineN-4-Aminobutylguanidineguanidine, (4-aminobutyl)-2-(4-aminobutyl)guanidine
Minimized Energy
-0.45
Molecular Volume
110.44
Molecular Weight
130.19 g/mol
Num Macro Chains
0
Molecular Formula
C5H14N4
Molecular Formula
C5H14N4
Num Rotatable Bonds
4
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
5
Molecular Polar Sasa
185.702
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
0.082
Admet Ext Hepatotoxic
-10.8867
Admet Unknown Alog P98
0
Molecular Surface Area
170.69
Num Explicit Hydrogens
0
Num H Donors Lipinski
6
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
5
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
4
Molecular Polar Surface Area
87.92
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.558
Admet Ext Ppb Applicability#Md
12.6014
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
11.7235
Admet Ext Ppb Applicability#Mdpvalue
0.019962
Molecular Fractional Polar Surface Area
0.515
Admet Ext Hepatotoxic Applicability#Md
8.58433
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.0053
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.665613