Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Target: 13Links: 25
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 7942
- Core Entity Id
- 12002
- Source Entity Count
- 1
- Preferred Name
- Hx
- Name En
- Pubchem Id
- 135398638
- Smiles Canonical
- C1=NC2=C(N1)C(=O)NC=N2
- Molecular Formula
- C5H4N4O
- Molecular Weight
- 136.1140
- Inchikey
- FDGQSTZJBFJUBT-UHFFFAOYSA-N
- Inchi
- InChI=1S/C5H4N4O/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10)
- Isomeric Smiles
- C1=NC2=C(N1)C(=O)NC=N2
- Cas Id
- Ob Score
- 52.2910
- Mol Logp
- -0.3538
- Num H Donors
- 2
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.5190
- Polar Surface Area
- 70.1400
- Molecular Volume
- 87.8000
- Alogp
- -0.5320
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Hx
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
6-oxo purine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
6-oxo purine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
6-oxo purine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
HX
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Hx
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Hx
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Hx
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Hypoxanthine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Hypoxanthine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Hypoxanthine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Hypoxanthine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Hypoxanthine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
掌叶半夏;鬼盖;海虾;枸杞叶;霞天膏;冬虫夏草;鹿茸;蚯蚓
Role
TCM_name
Source
TCMBank
Preferred
No
Name
ZHANG YE BAN XIA;GUI GAI;HAI XIAKihinouye;GOU QI YE;XIA TIAN GAO;LU RONG;QIU YIN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Pedate Pinellia;Coprinus Sporocarp;Prawn ;Chinese Wolfberry Leaf;Concentrated Beef Extract;Aweto (Chinese Caterpillar Fungus)
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
1,7-Dihydro-6H-purin-6-one
Role
alias
Source
HERB_v2
Preferred
No
Name
1,7-Dihydro-6H-purin-6-one
Role
alias
Source
TCMBank
Preferred
No
Name
1,7-Dihydro-6H-purin-6-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,7-Dihydro-6H-purin-6-one disodium salt
Role
alias
Source
TCMBank
Preferred
No
Name
1,9-Dihydro-purin-6-one
Role
alias
Source
TCMBank
Preferred
No
Name
184856-40-4
Role
alias
Source
TCMBank
Preferred
No
Name
25991-07-5
Role
alias
Source
TCMBank
Preferred
No
Name
25991-08-6
Role
alias
Source
TCMBank
Preferred
No
Name
25991-09-7
Role
alias
Source
TCMBank
Preferred
No
Name
3,7-dihydropurin-6-one
Role
alias
Source
TCMBank
Preferred
No
Name
39464-15-8
Role
alias
Source
TCMBank
Preferred
No
Name
39464-17-0
Role
alias
Source
TCMBank
Preferred
No
Name
3H-Purin-6-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
3H-Purin-6-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
3H-Purin-6-ol
Role
alias
Source
TCMBank
Preferred
No
Name
480-99-9
Role
alias
Source
TCMBank
Preferred
No
Name
6(1H)-Purinone
Role
alias
Source
TCMBank
Preferred
No
Name
6(1H)-Purinone disodium salt
Role
alias
Source
TCMBank
Preferred
No
Name
6-Hydroxy-1H-purine
Role
alias
Source
TCMBank
Preferred
No
Name
6-Hydroxypurine
Role
alias
Source
TCMBank
Preferred
No
Name
6-Hydroxypurine
Role
alias
Source
HERB_v2
Preferred
No
Name
6-Hydroxypurine
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-Hydroxypurine disodium salt
Role
alias
Source
TCMBank
Preferred
No
Name
6-Oxopurine
Role
alias
Source
TCMBank
Preferred
No
Name
6-Oxopurine
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-Oxopurine
Role
alias
Source
HERB_v2
Preferred
No
Name
6535-89-3
Role
alias
Source
TCMBank
Preferred
No
Name
68-94-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
68-94-0
Role
alias
Source
TCMBank
Preferred
No
Name
68-94-0
Role
alias
Source
HERB_v2
Preferred
No
Name
6H-Purin-6-one, 1,7-dihydro-
Role
alias
Source
TCMBank
Preferred
No
Name
7H-Purin-6-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
7H-Purin-6-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
9H-Purin-6(1H)-one
Role
alias
Source
TCMBank
Preferred
No
Name
9H-Purin-6-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
9H-Purin-6-ol
Role
alias
Source
TCMBank
Preferred
No
Name
9H-Purin-6-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
9H-Purin-6-ol (VAN)
Role
alias
Source
TCMBank
Preferred
No
Name
9H-Purin-6-ol disodium salt
Role
alias
Source
TCMBank
Preferred
No
Name
AG-670/31547063
Role
alias
Source
TCMBank
Preferred
No
Name
AI3-52242
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS045522
Role
alias
Source
TCMBank
Preferred
No
Name
BSPBio_003163
Role
alias
Source
TCMBank
Preferred
No
Name
C00262
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:17368
Role
alias
Source
TCMBank
Preferred
No
Name
DivK1c_006557
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 200-697-3
Role
alias
Source
TCMBank
Preferred
No
Name
H0394_SIGMA
Role
alias
Source
TCMBank
Preferred
No
Name
H9377_SIGMA
Role
alias
Source
TCMBank
Preferred
No
Name
H9636_SIGMA
Role
alias
Source
TCMBank
Preferred
No
Name
HPA
Role
alias
Source
TCMBank
Preferred
No
Name
HX
Role
alias
Source
TCMBank
Preferred
No
Name
Hypoxanthine (VAN) (8CI)
Role
alias
Source
TCMBank
Preferred
No
Name
Hypoxanthine disodium salt
Role
alias
Source
TCMBank
Preferred
No
Name
Hypoxanthine enol
Role
alias
Source
TCMBank
Preferred
No
Name
Hypoxanthine-8-14C
Role
alias
Source
TCMBank
Preferred
No
Name
Imidazo[5,4-d]pyrimidine, 6-hydroxy-
Role
alias
Source
TCMBank
Preferred
No
Name
InChI=1/C5H4N4O/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10
Role
alias
Source
TCMBank
Preferred
No
Name
KBio1_001501
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_001897
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_004465
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_007033
Role
alias
Source
TCMBank
Preferred
No
Name
KBio3_002383
Role
alias
Source
TCMBank
Preferred
No
Name
KBioGR_002184
Role
alias
Source
TCMBank
Preferred
No
Name
KBioSS_001897
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00095622-01
Role
alias
Source
TCMBank
Preferred
No
Name
NSC14665
Role
alias
Source
TCMBank
Preferred
No
Name
PDSP1_000299
Role
alias
Source
TCMBank
Preferred
No
Name
PDSP2_000297
Role
alias
Source
TCMBank
Preferred
No
Name
Purin-6(1H)-one
Role
alias
Source
TCMBank
Preferred
No
Name
Purin-6(3H)-one
Role
alias
Source
TCMBank
Preferred
No
Name
Purin-6(3H)-one disodium salt
Role
alias
Source
TCMBank
Preferred
No
Name
Purin-6-ol
Role
alias
Source
TCMBank
Preferred
No
Name
Purine analog
Role
alias
Source
TCMBank
Preferred
No
Name
Purine-6-ol
Role
alias
Source
TCMBank
Preferred
No
Name
SBB004203
Role
alias
Source
TCMBank
Preferred
No
Name
SDCCGMLS-0065594.P001
Role
alias
Source
TCMBank
Preferred
No
Name
SDCCGMLS-0065594.P002
Role
alias
Source
TCMBank
Preferred
No
Name
SPBio_001874
Role
alias
Source
TCMBank
Preferred
No
Name
SPECTRUM310023
Role
alias
Source
TCMBank
Preferred
No
Name
ST5298920
Role
alias
Source
TCMBank
Preferred
No
Name
ST5298925
Role
alias
Source
TCMBank
Preferred
No
Name
Sarcine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Sarcine
Role
alias
Source
TCMBank
Preferred
No
Name
Sarcine
Role
alias
Source
HERB_v2
Preferred
No
Name
Sarkin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Sarkin
Role
alias
Source
HERB_v2
Preferred
No
Name
Sarkin
Role
alias
Source
TCMBank
Preferred
No
Name
Sarkine
Role
alias
Source
TCMBank
Preferred
No
Name
SpecPlus_000461
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum2_001907
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum3_001352
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum4_001742
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum5_000564
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum_001417
Role
alias
Source
TCMBank
Preferred
No
Name
TULIP028890
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC00155652
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC05177813
Role
alias
Source
TCMBank
Preferred
No
Name
hypoxanthine
Role
alias
Source
HERB_v2
Preferred
No
Name
hypoxanthine
Role
alias
Source
itcmdb_public
Preferred
No
Name
hypoxanthine
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
6-oxo purineHypoxanthine掌叶半夏;鬼盖;海虾;枸杞叶;霞天膏;冬虫夏草;鹿茸;蚯蚓ZHANG YE BAN XIA;GUI GAI;HAI XIAKihinouye;GOU QI YE;XIA TIAN GAO;LU RONG;QIU YINPedate Pinellia;Coprinus Sporocarp;Prawn ;Chinese Wolfberry Leaf;Concentrated Beef Extract;Aweto (Chinese Caterpillar Fungus)1,7-Dihydro-6H-purin-6-one1,7-Dihydro-6H-purin-6-one disodium salt1,9-Dihydro-purin-6-one184856-40-425991-07-525991-08-625991-09-73,7-dihydropurin-6-one39464-15-839464-17-03H-Purin-6-ol480-99-96(1H)-Purinone6(1H)-Purinone disodium salt6-Hydroxy-1H-purine6-Hydroxypurine6-Hydroxypurine disodium salt6-Oxopurine6535-89-368-94-06H-Purin-6-one, 1,7-dihydro-7H-Purin-6-ol9H-Purin-6(1H)-one9H-Purin-6-ol9H-Purin-6-ol (VAN)9H-Purin-6-ol disodium saltAG-670/31547063AI3-52242AIDS045522BSPBio_003163C00262CHEBI:17368DivK1c_006557EINECS 200-697-3H0394_SIGMAH9377_SIGMAH9636_SIGMAHPAHypoxanthine (VAN) (8CI)Hypoxanthine disodium saltHypoxanthine enolHypoxanthine-8-14CImidazo[5,4-d]pyrimidine, 6-hydroxy-InChI=1/C5H4N4O/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10KBio1_001501KBio2_001897KBio2_004465KBio2_007033KBio3_002383KBioGR_002184KBioSS_001897NCGC00095622-01NSC14665PDSP1_000299PDSP2_000297Purin-6(1H)-onePurin-6(3H)-onePurin-6(3H)-one disodium saltPurin-6-olPurine analogPurine-6-olSBB004203SDCCGMLS-0065594.P001SDCCGMLS-0065594.P002SPBio_001874SPECTRUM310023ST5298920ST5298925SarcineSarkinSarkineSpecPlus_000461Spectrum2_001907Spectrum3_001352Spectrum4_001742Spectrum5_000564Spectrum_001417TULIP028890ZINC00155652ZINC05177813
Cross References
Trusted external identifiers retained for this final record.
Cas
25991-08-6
Herb
HBIN012740HBIN029645HBIN029878
Npass
NPC14330
Tcmid
1091239204
Tcmsp
MOL001831
Sym Map
SMIT04185SMIT15931
Pub Chem
135398638
Tcmbank
TCMBANKIN051003TCMBANKIN058457
Etcm Ingredient
HXHypoxanthine
Itcmdb Generated
ITX-INGREDIENT-69220614BABAITX-INGREDIENT-98724FBD7281ITX-INGREDIENT-A4CF663A7164ITX-INGREDIENT-B7FBA989E6E6
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.12192
Jx
2.47372
Jy
2.66782
Bic
0.78952
Cic
0.19999
Phi
0.85804
Sic
0.93979
Log D
-0.52
Sc 0
10
Sc 1
11
Sc 2
15
Type
Other ingredientsOther ingredients,Metabolic ingredients
Alog P
-0.532
Chi 0
6.97469
Chi 1
4.87701
Chi 2
4.26302
In Ch I
InChI=1S/C5H4N4O/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10)
Mol Wt
136.114
Pmi X
31.7307
Energy
31.51
Sc 3 C
3
Sc 3 P
20
Smiles
C1=NC2=C(N1)C(=O)NC=N2N1([H])C(=O)c(n([H])c([H])n2)c2N=C1[H]
Zagreb
52
Chi 3 C
0.53845
Chi 3 P
3.68315
Chi V 0
4.95737
Chi V 1
2.74508
Chi V 2
1.8328
Kappa 1
6.69421
Kappa 2
2.55999
Kappa 3
1.12
Mol Log P
-0.3538000000000001
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
33.951
Chi 3 Ch
0
Dipole X
-0.5833
Dipole Y
-0.2182
Dipole Z
-0.00013
Iac Mean
1.83523
In Ch Ikey
FDGQSTZJBFJUBT-UHFFFAOYSA-N
Is Chiral
0
Ob Score
52.29152.2913675752.291368
Suppress
0
Tcm Name
掌叶半夏;鬼盖;海虾;枸杞叶;霞天膏;冬虫夏草;鹿茸;蚯蚓
Admet Bbb
-1.391
Chi V 3 C
0.16353
Chi V 3 P
1.22886
Es Sum D O
10.872
Es Sum T N
0
E Adj Equ
97.7664
E Adj Mag
147.207
Hba Count
3
Hbd Count
2
Iac Total
25.6933
Jurs Rasa
0.39613
Jurs Rncg
0.22107
Jurs Rncs
5.07698
Jurs Rpcg
0.35821
Jurs Rpcs
3.37419
Jurs Rpsa
0.60386
Jurs Sasa
260.954
Jurs Tasa
103.373
Jurs Tpsa
157.581
Num Atoms
10
Num Bonds
11
Num Rings
2
Shadow Xy
36.0882
Shadow Xz
20.3688
Shadow Yz
17.6665
Shadow Nu
2.24885
Tcm Name2
ZHANG YE BAN XIA;GUI GAI;HAI XIAKihinouye;GOU QI YE;XIA TIAN GAO;LU RONG;QIU YIN
V Adj Equ
76.0167
V Adj Mag
98.1075
Mol2 Path
/TCM_database/2003_3d_all/4227.mol2
Reference
2, 6, 586, 658, 5501, 5512
Chi V 3 Ch
0
Dipole Mag
0.62276
Es Sum Aa N
3.792
Es Sum Aa O
0
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
3.804
Es Sum S Oh
0
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
5.15986
Kappa 2 Am
1.66292
Kappa 3 Am
0.64066
Num Hdonors
2
Num Chains
1
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
1.437
Es Sum Aa Nh
2.67
Es Sum Aaa C
0
Es Sum Aas C
0.867
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
1.324
Es Sum Dss C
-0.193
Es Sum S Ch3
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
2.422
Es Sum Sss N
0
Jurs Dpsa 1
-35.3684
Jurs Dpsa 3
48.9273
Jurs Fnsa 1
0.56776
Jurs Fnsa 2
-0.69597
Jurs Fnsa 3
-0.14115
Jurs Fpsa 1
0.43223
Jurs Fpsa 2
0.31729
Jurs Fpsa 3
0.04634
Jurs Pnsa 1
148.161
Jurs Pnsa 2
-181.615
Jurs Pnsa 3
-36.8323
Jurs Ppsa 1
112.793
Jurs Ppsa 3
12.095
Jurs Wnsa 1
38.6632
Jurs Wnsa 2
-47.3932
Jurs Wnsa 3
-9.61154
Jurs Wpsa 1
29.4337
Jurs Wpsa 3
3.15622
Num Pi Bonds
0
Tcm Name En
Pedate Pinellia;Coprinus Sporocarp;Prawn ;Chinese Wolfberry Leaf;Concentrated Beef Extract;Aweto (Chinese Caterpillar Fungus)
Admet Psa 2 D
67.75
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
5
Num H Donors
2
Admet Alog P98
-0.532
Admet Ext Ppb
-15.2453
Drug Likeness
0.519
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
1
Es Count Dss C
1
Es Count S Ch3
0
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
1
Es Count Sss N
0
Es Sum Sssss P
0
Num Hacceptors
3
Num Fragments
1
Num Hydrogens
4
Num Ring Bonds
10
Organic Count
10
Rad Of Gyration
1.73576
Shadow Xyfrac
0.69758
Shadow Xzfrac
0.78347
Shadow Yzfrac
0.76797
Strain Energy
11.8
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
136.039
Molecular Sasa
292.393
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
7.6463
Shadow Ylength
6.76574
Shadow Zlength
3.40008
Admet Bbb Level
3
Isomeric Smiles
C1=NC2=C(N1)C(=O)NC=N2
Molecular Savol
261.668
Molecule Weight
136.13
Num Atom Classes
10
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-6.97268
Admet Solubility
-0.623
Canonical Smiles
C1=NC2=C(N1)C(=O)NC=N2
Herb Alias Names
hypoxanthine68-94-06-Hydroxypurine9H-Purin-6-ol7H-Purin-6-ol3H-Purin-6-olSarkin6-OxopurineSarcine1,7-Dihydro-6H-purin-6-one
Minimized Energy
19.71
Molecular Weight
136.040
Molecular Volume
87.8
Molecular Weight
136.11 g/mol136.111
Molecule Formula
C5H4N4O
Num Macro Chains
0
Molecular Formula
C5H4N4O
Molecular Formula
C5H4N4O
Molecular Formula
C5H4N4O
Num Rotatable Bonds
0
Num Aromatic Bonds
5
Num Aromatic Rings
1
Num Explicit Atoms
10
Num Explicit Bonds
11
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
103.315
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-0.364
Admet Ext Hepatotoxic
4.31584
Admet Unknown Alog P98
0
Molecular Surface Area
132.07
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
4
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
5
Molecular Polar Surface Area
70.14
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.353
Admet Ext Ppb Applicability#Md
12.025
Fda Maximum Daily Dose (Fdamdd)
0.031
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
15.3624
Admet Ext Ppb Applicability#Mdpvalue
0.089529
Molecular Fractional Polar Surface Area
0.531
Admet Ext Hepatotoxic Applicability#Md
8.76694
Admet Ext Cyp2 D6 Applicability#Mdpvalue
1e-06
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.575596
Quantitative Estimate Of Drug Likeness（Qed）
0.519