Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Target: 12Links: 24
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 20811
- Core Entity Id
- 26314
- Source Entity Count
- 1
- Preferred Name
- Guanidine
- Name En
- Pubchem Id
- 3520
- Smiles Canonical
- C(=N)(N)N
- Molecular Formula
- CH5N3
- Molecular Weight
- 59.0720
- Inchikey
- ZRALSGWEFCBTJO-UHFFFAOYSA-N
- Inchi
- InChI=1S/CH5N3/c2-1(3)4/h(H5,2,3,4)
- Isomeric Smiles
- C(=N)(N)N
- Cas Id
- 113-00-8
- Ob Score
- 23.9988
- Mol Logp
- -1.1614
- Num H Donors
- 3
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.2430
- Polar Surface Area
- 75.8900
- Molecular Volume
- 43.9000
- Alogp
- -0.9880
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Guanidine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Guanidine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Guanidine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Guanidine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
guanidine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
113-00-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
113-00-8
Role
alias
Source
HERB_v2
Preferred
No
Name
4-03-00-00148 (Beilstein Handbook Reference)
Role
alias
Source
TCMBank
Preferred
No
Name
50-01-1 (HCL)
Role
alias
Source
TCMBank
Preferred
No
Name
593-85-1 (CARBONATE, 2:1)
Role
alias
Source
TCMBank
Preferred
No
Name
594-14-9 (SULFATE, 2:1)
Role
alias
Source
TCMBank
Preferred
No
Name
AC1L9PJM
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS122342
Role
alias
Source
TCMBank
Preferred
No
Name
Aminoformamidine
Role
alias
Source
TCMBank
Preferred
No
Name
Aminoformamidine
Role
alias
Source
HERB_v2
Preferred
No
Name
Aminoformamidine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Aminomethanamidine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Aminomethanamidine
Role
alias
Source
HERB_v2
Preferred
No
Name
Aminomethanamidine
Role
alias
Source
TCMBank
Preferred
No
Name
BRN 0506044
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:42820
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:42820
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:42820
Role
alias
Source
itcmdb_public
Preferred
No
Name
Carbamamidine
Role
alias
Source
TCMBank
Preferred
No
Name
Carbamamidine
Role
alias
Source
HERB_v2
Preferred
No
Name
Carbamamidine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Carbamidine
Role
alias
Source
TCMBank
Preferred
No
Name
Carbamidine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Carbamidine
Role
alias
Source
HERB_v2
Preferred
No
Name
EINECS 204-021-8
Role
alias
Source
TCMBank
Preferred
No
Name
GAI
Role
alias
Source
TCMBank
Preferred
No
Name
GUANIDINE
Role
alias
Source
TCMBank
Preferred
No
Name
Guanidin
Role
alias
Source
TCMBank
Preferred
No
Name
Guanidin
Role
alias
Source
HERB_v2
Preferred
No
Name
Guanidin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Guanidine, Hydrochloride
Role
alias
Source
TCMBank
Preferred
No
Name
H2N-C(=NH)-NH2
Role
alias
Source
TCMBank
Preferred
No
Name
Imidourea
Role
alias
Source
TCMBank
Preferred
No
Name
Imidourea
Role
alias
Source
itcmdb_public
Preferred
No
Name
Imidourea
Role
alias
Source
HERB_v2
Preferred
No
Name
Iminourea
Role
alias
Source
TCMBank
Preferred
No
Name
Iminourea
Role
alias
Source
itcmdb_public
Preferred
No
Name
Iminourea
Role
alias
Source
HERB_v2
Preferred
No
Name
MOLI001910
Role
alias
Source
TCMBank
Preferred
No
Name
NCIOpen2_007946
Role
alias
Source
TCMBank
Preferred
No
Name
NSC7296 (SULFATE, 2:1)
Role
alias
Source
TCMBank
Preferred
No
Name
鬼盖;水牛角;蚯蚓
Role
TCM_name
Source
TCMBank
Preferred
No
Name
GUI GAI;QIU YIN;SHUI NIU JIAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Coprinus Sporocarp;Earthworm;Buffalo Horn
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
113-00-84-03-00-00148 (Beilstein Handbook Reference)50-01-1 (HCL)593-85-1 (CARBONATE, 2:1)594-14-9 (SULFATE, 2:1)AC1L9PJMAIDS122342AminoformamidineAminomethanamidineBRN 0506044CHEBI:42820CarbamamidineCarbamidineEINECS 204-021-8GAIGuanidinGuanidine, HydrochlorideH2N-C(=NH)-NH2ImidoureaIminoureaMOLI001910NCIOpen2_007946NSC7296 (SULFATE, 2:1)鬼盖;水牛角;蚯蚓GUI GAI;QIU YIN;SHUI NIU JIAOCoprinus Sporocarp;Earthworm;Buffalo Horn
Cross References
Trusted external identifiers retained for this final record.
Cas
113-00-8
Hit
C0990
Herb
HBIN028514
Npass
NPC20535
Tcmid
9066
Tcmsp
MOL006394
Sym Map
SMIT00246
Tcm Id
3888
Pub Chem
3520
Tcmbank
TCMBANKIN022599TCMBANKIN050772
Etcm Ingredient
Guanidine
Itcmdb Generated
ITX-INGREDIENT-506EFDD2C4A1ITX-INGREDIENT-2F560768117D
Attributes
Merged source attributes and domain-specific metadata.
Ic
1.5
Jx
2.61555
Jy
2.85697
Bic
0.75
Cic
0.5
Phi
0.58085
Sic
0.75
Log D
-1.033
Sc 0
4
Sc 1
3
Sc 2
3
Type
Other ingredients
Alog P
-0.988
Chi 0
3.57735
Chi 1
1.73205
Chi 2
1.73205
In Ch I
InChI=1S/CH5N3/c2-1(3)4/h(H5,2,3,4)
Mol Wt
59.072
Pmi X
6.01419
Cas Id
113-00-8
Energy
1.01
Sc 3 C
1
Sc 3 P
0
Smiles
C(=N)(N)N
Zagreb
12
Chi 3 C
0.57735
Chi 3 P
0
Chi V 0
2.1547
Chi V 1
0.82735
Chi V 2
0.45534
Kappa 1
4
Kappa 2
1.33333
Kappa 3
0
Mol Log P
-1.16143
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
15.199
Chi 3 Ch
0
Dipole X
-1e-05
Dipole Y
-0.04439
Dipole Z
-4e-05
Iac Mean
1.35164
In Ch Ikey
ZRALSGWEFCBTJO-UHFFFAOYSA-N
Is Chiral
0
Ob Score
23.99882623.9988261723.999
Suppress
0
Tcm Name
鬼盖;水牛角;蚯蚓
Admet Bbb
-1.665
Chi V 3 C
0.08333
Chi V 3 P
0
Es Sum D O
0
Es Sum T N
0
E Adj Equ
8.26466
E Adj Mag
15.5098
Hba Count
0
Hbd Count
2
Iac Total
12.1648
Jurs Rasa
0.05986
Jurs Rncg
0.33481
Jurs Rncs
18.0146
Jurs Rpcg
1
Jurs Rpcs
10.6272
Jurs Rpsa
0.94013
Jurs Sasa
177.509
Jurs Tasa
10.6272
Jurs Tpsa
166.882
Num Atoms
4
Num Bonds
3
Num Rings
0
Shadow Xy
17.985
Shadow Xz
13.8496
Shadow Yz
12.5217
Shadow Nu
1.62317
Tcm Name2
GUI GAI;QIU YIN;SHUI NIU JIAO
V Adj Equ
15.2709
V Adj Mag
15.5098
Mol2 Path
/TCM_database/2003_3d_all/3591.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
0.04438
Es Sum Aa N
0
Es Sum Aa O
0
Es Sum D Nh
6
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
3.26999
Kappa 2 Am
0.71052
Kappa 3 Am
0
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
-0.334
Es Sum S Ch3
0
Es Sum S Nh2
8.944
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-156.255
Jurs Dpsa 3
47.934
Jurs Fnsa 1
0.94013
Jurs Fnsa 2
-0.78531
Jurs Fnsa 3
-0.26176
Jurs Fpsa 1
0.05986
Jurs Fpsa 2
0.00828
Jurs Fpsa 3
0.00828
Jurs Pnsa 1
166.882
Jurs Pnsa 2
-139.399
Jurs Pnsa 3
-46.4631
Jurs Ppsa 1
10.6272
Jurs Ppsa 3
1.47095
Jurs Wnsa 1
29.6231
Jurs Wnsa 2
-24.7447
Jurs Wnsa 3
-8.24763
Jurs Wpsa 1
1.88641
Jurs Wpsa 3
0.2611
Num Pi Bonds
0
Tcm Name En
Coprinus Sporocarp;Earthworm;Buffalo Horn
Admet Psa 2 D
76.167
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
0
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
3
Num H Donors
3
Admet Alog P98
-0.988
Admet Ext Ppb
-8.73393
Drug Likeness
0.243
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
0
Es Count Sss N
0
Es Sum Sssss P
0
Num Hacceptors
1
Num Fragments
1
Num Hydrogens
5
Num Ring Bonds
0
Organic Count
4
Rad Of Gyration
0.78255
Shadow Xyfrac
0.64285
Shadow Xzfrac
0.73809
Shadow Yzfrac
0.72649
Strain Energy
1.01
Es Count Ss Ch2
0
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
59.0483
Molecular Sasa
211.012
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
5.5188
Shadow Ylength
5.06934
Shadow Zlength
3.4
Admet Bbb Level
3
Isomeric Smiles
C(=N)(N)N
Molecular Savol
184.195
Molecule Weight
59.09
Num Atom Classes
3
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.99022
Admet Solubility
1.378
Canonical Smiles
C(=N)(N)N
Herb Alias Names
113-00-8IminoureaAminomethanamidineCarbamidineImidoureaAminoformamidineCarbamamidineGuanidinCHEBI:42820
Minimized Energy
0
Molecular Weight
59.050
Molecular Volume
43.9
Molecular Weight
59.07
Molecule Formula
CH5N3
Num Macro Chains
0
Molecular Formula
CH5N3
Molecular Formula
CH5N3
Molecular Formula
CH5N3
Num Rotatable Bonds
0
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
4
Num Explicit Bonds
3
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
0
Num Rotatable Bonds
0
Molecular Polar Sasa
170.615
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
1.126
Admet Ext Hepatotoxic
-4.83208
Admet Unknown Alog P98
0
Molecular Surface Area
83.45
Num Explicit Hydrogens
0
Num H Donors Lipinski
5
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
75.89
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.808
Admet Ext Ppb Applicability#Md
12.9715
Fda Maximum Daily Dose (Fdamdd)
0.037
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
20.4153
Admet Ext Ppb Applicability#Mdpvalue
0.00618
Molecular Fractional Polar Surface Area
0.909
Admet Ext Hepatotoxic Applicability#Md
10.2769
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.047591
Quantitative Estimate Of Drug Likeness（Qed）
0.243