Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Target: 11Links: 24
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 20814
- Core Entity Id
- 26317
- Source Entity Count
- 1
- Preferred Name
- Gun
- Name En
- Pubchem Id
- 135398634
- Smiles Canonical
- C1=NC2=C(N1)C(=O)NC(=N2)N
- Molecular Formula
- C5H5N5O
- Molecular Weight
- 151.1290
- Inchikey
- UYTPUPDQBNUYGX-UHFFFAOYSA-N
- Inchi
- InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)
- Isomeric Smiles
- C1=NC2=C(N1)C(=O)NC(=N2)N
- Cas Id
- Ob Score
- 42.4530
- Mol Logp
- -0.7716
- Num H Donors
- 3
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.4600
- Polar Surface Area
- 96.1600
- Molecular Volume
- 98.0900
- Alogp
- -0.6630
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
GUN
Role
preferred
Source
TCMBank
Preferred
Yes
Name
GUN
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Guanine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Guanine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Guanine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Guanine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Guanine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Gun
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Gun
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Gun
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
QIU YIN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Earthworm
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
11006-44-3
Role
alias
Source
TCMBank
Preferred
No
Name
15986-36-4
Role
alias
Source
TCMBank
Preferred
No
Name
2-Amino-1,7-dihydro-6H-purin-6-one
Role
alias
Source
TCMBank
Preferred
No
Name
2-Amino-1,9-dihydro-purin-6-one
Role
alias
Source
TCMBank
Preferred
No
Name
2-Amino-4H-purin-6-ol
Role
alias
Source
TCMBank
Preferred
No
Name
2-Amino-6-hydroxy-1H-purine
Role
alias
Source
TCMBank
Preferred
No
Name
2-Amino-6-hydroxypurine
Role
alias
Source
TCMBank
Preferred
No
Name
2-Amino-6-hydroxypurine
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Amino-6-hydroxypurine
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Amino-6-purinol
Role
alias
Source
TCMBank
Preferred
No
Name
2-Aminohypoxanthine
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Aminohypoxanthine
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Aminohypoxanthine
Role
alias
Source
TCMBank
Preferred
No
Name
2-amino-1,9-dihydro-6H-purin-6-one
Role
alias
Source
TCMBank
Preferred
No
Name
2-amino-1H-purin-6(4H)-one
Role
alias
Source
TCMBank
Preferred
No
Name
2-amino-3,7-dihydropurin-6-one
Role
alias
Source
TCMBank
Preferred
No
Name
37432-34-1
Role
alias
Source
TCMBank
Preferred
No
Name
492-33-1
Role
alias
Source
TCMBank
Preferred
No
Name
54435-87-9
Role
alias
Source
TCMBank
Preferred
No
Name
6-Hydroxy-2-aminopurine
Role
alias
Source
TCMBank
Preferred
No
Name
69257-39-2
Role
alias
Source
TCMBank
Preferred
No
Name
6H-Purin-6-one, 2-amino-1,4-dihydro-
Role
alias
Source
TCMBank
Preferred
No
Name
6H-Purin-6-one, 2-amino-1,7-dihydro-
Role
alias
Source
TCMBank
Preferred
No
Name
6H-Purin-6-one, 2-amino-1,7-dihydro- (9CI)
Role
alias
Source
TCMBank
Preferred
No
Name
6H-purin-6-one, 2-amino-3,7-dihydro-
Role
alias
Source
TCMBank
Preferred
No
Name
73-40-5
Role
alias
Source
TCMBank
Preferred
No
Name
73-40-5
Role
alias
Source
HERB_v2
Preferred
No
Name
73-40-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
8039-79-0
Role
alias
Source
TCMBank
Preferred
No
Name
914452-02-1
Role
alias
Source
TCMBank
Preferred
No
Name
AI3-24393
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS045523
Role
alias
Source
TCMBank
Preferred
No
Name
AK466185
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS027419119
Role
alias
Source
TCMBank
Preferred
No
Name
BB_NC-1199
Role
alias
Source
TCMBank
Preferred
No
Name
C.I. 75170
Role
alias
Source
TCMBank
Preferred
No
Name
C.I. Natural White 1
Role
alias
Source
TCMBank
Preferred
No
Name
C00242
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:16235
Role
alias
Source
TCMBank
Preferred
No
Name
Dew Pearl
Role
alias
Source
TCMBank
Preferred
No
Name
Dew Pearl
Role
alias
Source
itcmdb_public
Preferred
No
Name
Dew Pearl
Role
alias
Source
HERB_v2
Preferred
No
Name
EINECS 200-799-8
Role
alias
Source
TCMBank
Preferred
No
Name
G1147_SIGMA
Role
alias
Source
TCMBank
Preferred
No
Name
G11950_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
G6779_SIGMA
Role
alias
Source
TCMBank
Preferred
No
Name
GUANINE
Role
alias
Source
TCMBank
Preferred
No
Name
Guanin
Role
alias
Source
TCMBank
Preferred
No
Name
Guanin
Role
alias
Source
HERB_v2
Preferred
No
Name
Guanin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Guanine (8CI)
Role
alias
Source
TCMBank
Preferred
No
Name
Guanine enol
Role
alias
Source
HERB_v2
Preferred
No
Name
Guanine enol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Guanine enol
Role
alias
Source
TCMBank
Preferred
No
Name
Guanine-8-14C hydrochloride
Role
alias
Source
TCMBank
Preferred
No
Name
HSDB 2127
Role
alias
Source
TCMBank
Preferred
No
Name
Hypoxanthine, 2-amino-
Role
alias
Source
TCMBank
Preferred
No
Name
InChI=1/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11
Role
alias
Source
TCMBank
Preferred
No
Name
KB-167027
Role
alias
Source
TCMBank
Preferred
No
Name
Mearlmaid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Mearlmaid
Role
alias
Source
HERB_v2
Preferred
No
Name
Mearlmaid
Role
alias
Source
TCMBank
Preferred
No
Name
Mearlmaid AA
Role
alias
Source
TCMBank
Preferred
No
Name
NCI60_012450
Role
alias
Source
TCMBank
Preferred
No
Name
Natural pearl essence
Role
alias
Source
TCMBank
Preferred
No
Name
Natural white 1
Role
alias
Source
TCMBank
Preferred
No
Name
Oprea1_875298
Role
alias
Source
TCMBank
Preferred
No
Name
Pathocidin
Role
alias
Source
TCMBank
Preferred
No
Name
Pearl essence
Role
alias
Source
HERB_v2
Preferred
No
Name
Pearl essence
Role
alias
Source
TCMBank
Preferred
No
Name
Pearl essence
Role
alias
Source
itcmdb_public
Preferred
No
Name
SBB004065
Role
alias
Source
TCMBank
Preferred
No
Name
ST5298917
Role
alias
Source
TCMBank
Preferred
No
Name
ST5298926
Role
alias
Source
TCMBank
Preferred
No
Name
Stella Polaris
Role
alias
Source
HERB_v2
Preferred
No
Name
Stella Polaris
Role
alias
Source
TCMBank
Preferred
No
Name
Stella Polaris
Role
alias
Source
itcmdb_public
Preferred
No
Name
TC-125087
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC00895129
Role
alias
Source
TCMBank
Preferred
No
Name
guanine
Role
alias
Source
HERB_v2
Preferred
No
Name
guanine
Role
alias
Source
itcmdb_public
Preferred
No
Name
nchembio.2007.33-comp3
Role
alias
Source
TCMBank
Preferred
No
Name
glaunine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
guanine (1,7-dihydro-form)
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
GuanineQIU YINEarthworm11006-44-315986-36-42-Amino-1,7-dihydro-6H-purin-6-one2-Amino-1,9-dihydro-purin-6-one2-Amino-4H-purin-6-ol2-Amino-6-hydroxy-1H-purine2-Amino-6-hydroxypurine2-Amino-6-purinol2-Aminohypoxanthine2-amino-1,9-dihydro-6H-purin-6-one2-amino-1H-purin-6(4H)-one2-amino-3,7-dihydropurin-6-one37432-34-1492-33-154435-87-96-Hydroxy-2-aminopurine69257-39-26H-Purin-6-one, 2-amino-1,4-dihydro-6H-Purin-6-one, 2-amino-1,7-dihydro-6H-Purin-6-one, 2-amino-1,7-dihydro- (9CI)6H-purin-6-one, 2-amino-3,7-dihydro-73-40-58039-79-0914452-02-1AI3-24393AIDS045523AK466185AKOS027419119BB_NC-1199C.I. 75170C.I. Natural White 1C00242CHEBI:16235Dew PearlEINECS 200-799-8G1147_SIGMAG11950_ALDRICHG6779_SIGMAGuaninGuanine (8CI)Guanine enolGuanine-8-14C hydrochlorideHSDB 2127Hypoxanthine, 2-amino-InChI=1/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11KB-167027MearlmaidMearlmaid AANCI60_012450Natural pearl essenceNatural white 1Oprea1_875298PathocidinPearl essenceSBB004065ST5298917ST5298926Stella PolarisTC-125087ZINC00895129nchembio.2007.33-comp3glaunineguanine (1,7-dihydro-form)
Cross References
Trusted external identifiers retained for this final record.
Cas
11006-44-3
Hit
C0113
Herb
HBIN028517HBIN028549HBIN027924HBIN028518
Npass
NPC287928NPC59314
Tcmid
24743394829069
Tcmsp
MOL001757
Sym Map
SMIT04123SMIT15695SMIT18684
Pub Chem
135398634
Tcmbank
TCMBANKIN013984TCMBANKIN058455TCMBANKIN058454
Etcm Ingredient
GUNGuanine
Itcmdb Generated
ITX-INGREDIENT-6902ADCA065EITX-INGREDIENT-B98C4C9D00F9ITX-INGREDIENT-DAD2A98007CDITX-INGREDIENT-F4E836A949C5
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.27761
Jx
2.44935
Jy
2.64544
Bic
0.8104
Cic
0.18181
Phi
0.97354
Sic
0.94744
Log D
-0.253
Sc 0
11
Sc 1
12
Sc 2
17
Type
Other ingredients
Alog P
-0.663
Chi 0
7.84493
Chi 1
5.27085
Chi 2
4.90869
In Ch I
InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)
Mol Wt
151.129
Pmi X
40.2216
Energy
32.17
Sc 3 C
4
Sc 3 P
22
Smiles
C1=NC2=C(N1)C(=O)NC(=N2)NN1([H])C(=O)c(n([H])c([H])n2)c2N=C1N([H])[H]
Zagreb
58
Chi 3 C
0.82712
Chi 3 P
3.92804
Chi V 0
5.45737
Chi V 1
2.96049
Chi V 2
2.05231
Kappa 1
7.63888
Kappa 2
2.80276
Kappa 3
1.32231
Mol Log P
-0.7716000000000003
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
36.7
Chi 3 Ch
0
Dipole X
0.99172
Dipole Y
-1.57544
Dipole Z
-0.0002
Iac Mean
1.82319
In Ch Ikey
UYTPUPDQBNUYGX-UHFFFAOYSA-N
Is Chiral
0
Ob Score
42.45342.453157842.453158
Suppress
0
Admet Bbb
-1.851
Chi V 3 C
0.22808
Chi V 3 P
1.31434
Es Sum D O
11.013
Es Sum T N
0
E Adj Equ
113.546
E Adj Mag
172.974
Hba Count
3
Hbd Count
3
Iac Total
29.1711
Jurs Rasa
0.25346
Jurs Rncg
0.18696
Jurs Rncs
10.673
Jurs Rpcg
0.32254
Jurs Rpcs
3.03819
Jurs Rpsa
0.74653
Jurs Sasa
281.105
Jurs Tasa
71.2502
Jurs Tpsa
209.854
Num Atoms
11
Num Bonds
12
Num Rings
2
Shadow Xy
39.9216
Shadow Xz
24.423
Shadow Yz
18.69
Shadow Nu
2.6407
Tcm Name2
QIU YIN
V Adj Equ
86.9518
V Adj Mag
110.039
Mol2 Path
/TCM_database/2003_3d_all/3594.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
1.86158
Es Sum Aa N
3.773
Es Sum Aa O
0
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
3.776
Es Sum S Oh
0
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
5.89935
Kappa 2 Am
1.81528
Kappa 3 Am
0.7592
Num Hdonors
3
Num Chains
2
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
1
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
1.395
Es Sum Aa Nh
2.642
Es Sum Aaa C
0
Es Sum Aas C
0.685
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.223
Es Sum S Ch3
0
Es Sum S Nh2
5.263
Es Sum S Nh3
0
Es Sum Ss Nh
2.339
Es Sum Sss N
0
Jurs Dpsa 1
-119.765
Jurs Dpsa 3
60.6806
Jurs Fnsa 1
0.71302
Jurs Fnsa 2
-1.04455
Jurs Fnsa 3
-0.17995
Jurs Fpsa 1
0.28697
Jurs Fpsa 2
0.23502
Jurs Fpsa 3
0.03592
Jurs Pnsa 1
200.435
Jurs Pnsa 2
-293.626
Jurs Pnsa 3
-50.5826
Jurs Ppsa 1
80.6697
Jurs Ppsa 3
10.0981
Jurs Wnsa 1
56.3431
Jurs Wnsa 2
-82.5396
Jurs Wnsa 3
-14.219
Jurs Wpsa 1
22.6766
Jurs Wpsa 3
2.8386
Num Pi Bonds
0
Tcm Name En
Earthworm
Admet Psa 2 D
94.29
Es Count Aa N
1
Es Count Aa O
0
Es Count D Nh
0
Es Count Dd C
0
Es Count Ds N
1
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
6
Num H Donors
3
Admet Alog P98
-0.664
Admet Ext Ppb
-19.2975
Drug Likeness
0.46
Es Count Aa Ch
1
Es Count Aa Nh
1
Es Count Aaa C
0
Es Count Aas C
2
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
0
Es Count S Nh2
1
Es Count S Nh3
0
Es Count Ss Nh
1
Es Count Sss N
0
Es Sum Sssss P
0
Num Hacceptors
4
Num Fragments
1
Num Hydrogens
5
Num Ring Bonds
10
Organic Count
11
Rad Of Gyration
1.90829
Shadow Xyfrac
0.61913
Shadow Xzfrac
0.8
Shadow Yzfrac
0.76543
Strain Energy
12.54
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
151.049
Molecular Sasa
304.902
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
8.97872
Shadow Ylength
7.18137
Shadow Zlength
3.40012
Admet Bbb Level
3
Isomeric Smiles
C1=NC2=C(N1)C(=O)NC(=N2)N
Molecular Savol
270.939
Molecule Weight
151.15
Num Atom Classes
11
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-6.69124
Admet Solubility
-0.689
Canonical Smiles
C1=NC2=C(N1)C(=O)NC(=N2)N
Herb Alias Names
73-40-52-Amino-6-hydroxypurineGuanin2-AminohypoxanthineMearlmaidGuanine enolPearl essenceStella PolarisDew Pearl
Minimized Energy
19.63
Molecular Weight
151.050
Molecular Volume
98.09
Molecular Weight
151.126151.13 g/mol
Num Macro Chains
0
Molecular Formula
C5H5N5O
Molecular Formula
C5H5N5O
Molecular Formula
C5H5N5O
Num Rotatable Bonds
0
Num Aromatic Bonds
5
Num Aromatic Rings
1
Num Explicit Atoms
11
Num Explicit Bonds
12
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
155.846
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-0.193
Admet Ext Hepatotoxic
0.544903
Admet Unknown Alog P98
0
Molecular Surface Area
147.11
Num Explicit Hydrogens
0
Num H Donors Lipinski
4
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
4
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
6
Molecular Polar Surface Area
96.16
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.511
Admet Ext Ppb Applicability#Md
12.9392
Fda Maximum Daily Dose (Fdamdd)
0.038
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
16.9765
Admet Ext Ppb Applicability#Mdpvalue
0.006891
Molecular Fractional Polar Surface Area
0.653
Admet Ext Hepatotoxic Applicability#Md
9.34487
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.293978
Quantitative Estimate Of Drug Likeness（Qed）
0.390