Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 9Ingredient: 1Target: 12Links: 21
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 31075
- Core Entity Id
- 37725
- Source Entity Count
- 1
- Preferred Name
- Purine
- Name En
- Pubchem Id
- 1044
- Smiles Canonical
- C1=C2C(=NC=N1)N=CN2
- Molecular Formula
- C5H4N4
- Molecular Weight
- 120.1150
- Inchikey
- KDCGOANMDULRCW-UHFFFAOYSA-N
- Inchi
- InChI=1S/C5H4N4/c1-4-5(8-2-6-1)9-3-7-4/h1-3H,(H,6,7,8,9)
- Isomeric Smiles
- C1=C2C(=NC=N1)N=CN2
- Cas Id
- 120-73-0
- Ob Score
- 51.9670
- Mol Logp
- 0.3529
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.5450
- Polar Surface Area
- 54.4600
- Molecular Volume
- 82.6600
- Alogp
- -0.2380
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Purine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Purine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Purine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Purine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Purine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
.beta.-Purine
Role
alias
Source
TCMBank
Preferred
No
Name
120-73-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
120-73-0
Role
alias
Source
TCMBank
Preferred
No
Name
120-73-0
Role
alias
Source
HERB_v2
Preferred
No
Name
149297-77-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
149297-77-8
Role
alias
Source
HERB_v2
Preferred
No
Name
1H-Purine
Role
alias
Source
HERB_v2
Preferred
No
Name
1H-Purine
Role
alias
Source
TCMBank
Preferred
No
Name
1H-Purine
Role
alias
Source
itcmdb_public
Preferred
No
Name
1H-Purine (9CI)
Role
alias
Source
TCMBank
Preferred
No
Name
3,5,7-TRIAZAINDOLE
Role
alias
Source
TCMBank
Preferred
No
Name
3H-purine
Role
alias
Source
TCMBank
Preferred
No
Name
6H-Imidazo(4,5-d)pyrimidine
Role
alias
Source
TCMBank
Preferred
No
Name
7H-Imidazo(4,5-d)pyrimidine
Role
alias
Source
itcmdb_public
Preferred
No
Name
7H-Imidazo(4,5-d)pyrimidine
Role
alias
Source
HERB_v2
Preferred
No
Name
7H-Imidazo[4,5-d]pyrimidine
Role
alias
Source
TCMBank
Preferred
No
Name
7H-Purine
Role
alias
Source
TCMBank
Preferred
No
Name
7H-Purine
Role
alias
Source
itcmdb_public
Preferred
No
Name
7H-Purine
Role
alias
Source
HERB_v2
Preferred
No
Name
82580_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
9H-Purine
Role
alias
Source
HERB_v2
Preferred
No
Name
9H-Purine
Role
alias
Source
TCMBank
Preferred
No
Name
9H-Purine
Role
alias
Source
itcmdb_public
Preferred
No
Name
9H-Purine (VAN)
Role
alias
Source
TCMBank
Preferred
No
Name
AC-907/25014050
Role
alias
Source
TCMBank
Preferred
No
Name
AI3-50208
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS023033
Role
alias
Source
TCMBank
Preferred
No
Name
C00465
Role
alias
Source
TCMBank
Preferred
No
Name
C15587
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:17258
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:35586
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:35588
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:35589
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 204-421-2
Role
alias
Source
TCMBank
Preferred
No
Name
Imidazo(4,5-d)pyrimidine
Role
alias
Source
HERB_v2
Preferred
No
Name
Imidazo(4,5-d)pyrimidine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Imidazo[4,5-d]pyrimidine
Role
alias
Source
TCMBank
Preferred
No
Name
InChI=1/C5H4N4/c1-4-5(8-2-6-1)9-3-7-4/h1-3H,(H,6,7,8,9
Role
alias
Source
TCMBank
Preferred
No
Name
Isopurine
Role
alias
Source
TCMBank
Preferred
No
Name
Isopurine
Role
alias
Source
HERB_v2
Preferred
No
Name
Isopurine
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC 753
Role
alias
Source
TCMBank
Preferred
No
Name
P1655_SIGMA
Role
alias
Source
TCMBank
Preferred
No
Name
P55805_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
PURINE-RING
Role
alias
Source
TCMBank
Preferred
No
Name
SBB004288
Role
alias
Source
TCMBank
Preferred
No
Name
WLN: T56 BM DN FN HNJ
Role
alias
Source
TCMBank
Preferred
No
Name
X 128
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC00152268
Role
alias
Source
TCMBank
Preferred
No
Name
beta-Purine
Role
alias
Source
HERB_v2
Preferred
No
Name
beta-Purine
Role
alias
Source
itcmdb_public
Preferred
No
Name
purine
Role
alias
Source
TCMBank
Preferred
No
Name
落花生
Role
TCM_name
Source
TCMBank
Preferred
No
Name
LUO HUA SHENG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Peanut
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
.beta.-Purine120-73-0149297-77-81H-Purine1H-Purine (9CI)3,5,7-TRIAZAINDOLE3H-purine6H-Imidazo(4,5-d)pyrimidine7H-Imidazo(4,5-d)pyrimidine7H-Imidazo[4,5-d]pyrimidine7H-Purine82580_FLUKA9H-Purine9H-Purine (VAN)AC-907/25014050AI3-50208AIDS023033C00465C15587CHEBI:17258CHEBI:35586CHEBI:35588CHEBI:35589EINECS 204-421-2Imidazo(4,5-d)pyrimidineImidazo[4,5-d]pyrimidineInChI=1/C5H4N4/c1-4-5(8-2-6-1)9-3-7-4/h1-3H,(H,6,7,8,9IsopurineNSC 753P1655_SIGMAP55805_ALDRICHPURINE-RINGSBB004288WLN: T56 BM DN FN HNJX 128ZINC00152268beta-Purine落花生LUO HUA SHENGPeanut
Cross References
Trusted external identifiers retained for this final record.
Cas
120-73-0
Herb
HBIN041306
Npass
NPC68938
Tcmid
18195
Tcmsp
MOL013420
Sym Map
SMIT14070
Pub Chem
1044
Tcmbank
TCMBANKIN023616TCMBANKIN051904
Etcm Ingredient
Purine
Itcmdb Generated
ITX-INGREDIENT-2890F9B26A6BITX-INGREDIENT-E719F5B94552
Attributes
Merged source attributes and domain-specific metadata.
Ic
1.53049
Jx
2.80259
Jy
2.9984
Bic
0.39174
Cic
1.63943
Phi
0.74459
Sic
0.48281
Log D
0.754
Sc 0
9
Sc 1
10
Sc 2
13
Type
Other ingredients
Alog P
-0.238
Chi 0
6.10444
Chi 1
4.46632
Chi 2
3.73551
In Ch I
InChI=1S/C5H4N4/c1-4-5(8-2-6-1)9-3-7-4/h1-3H,(H,6,7,8,9)
Mol Wt
120.115
Pmi X
17.9203
Cas Id
120-73-0
Energy
40.9
Sc 3 C
2
Sc 3 P
17
Smiles
C1=C2C(=NC=N1)N=CN2
Zagreb
46
Chi 3 C
0.33333
Chi 3 P
3.21632
Chi V 0
4.57369
Chi V 1
2.55735
Chi V 2
1.66255
Kappa 1
5.76
Kappa 2
2.31952
Kappa 3
0.99653
Mol Log P
0.3528999999999999
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
30.174
Chi 3 Ch
0
Dipole X
0.25662
Dipole Y
0.32582
Dipole Z
0.00007
Iac Mean
1.57662
In Ch Ikey
KDCGOANMDULRCW-UHFFFAOYSA-N
Is Chiral
0
Ob Score
51.96751.9672816551.967282
Suppress
0
Tcm Name
落花生
Admet Bbb
-0.92
Chi V 3 C
0.12216
Chi V 3 P
1.09811
Es Sum D O
0
Es Sum T N
0
E Adj Equ
82.6746
E Adj Mag
122.211
Hba Count
3
Hbd Count
1
Iac Total
20.4961
Jurs Rasa
0.58102
Jurs Rncg
0.26424
Jurs Rncs
7.28226
Jurs Rpcg
0.34733
Jurs Rpcs
3.02007
Jurs Rpsa
0.41897
Jurs Sasa
246.92
Jurs Tasa
143.467
Jurs Tpsa
103.454
Num Atoms
9
Num Bonds
10
Num Rings
2
Shadow Xy
33.1444
Shadow Xz
20.9997
Shadow Yz
15.4749
Shadow Nu
2.27713
Tcm Name2
LUO HUA SHENG
V Adj Equ
65.3143
V Adj Mag
86.4386
Mol2 Path
/TCM_database/2003_3d_all/7157.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
0.41475
Es Sum Aa N
11.602
Es Sum Aa O
0
Es Sum D Nh
0
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
4.43095
Kappa 2 Am
1.51238
Kappa 3 Am
0.56079
Num Hdonors
1
Num Chains
0
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
1
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
4.761
Es Sum Aa Nh
2.883
Es Sum Aaa C
1.585
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
Es Sum S Ch3
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
40.0129
Jurs Dpsa 3
36.5877
Jurs Fnsa 1
0.41897
Jurs Fnsa 2
-0.38826
Jurs Fnsa 3
-0.09717
Jurs Fpsa 1
0.58102
Jurs Fpsa 2
0.29133
Jurs Fpsa 3
0.05101
Jurs Pnsa 1
103.454
Jurs Pnsa 2
-95.868
Jurs Pnsa 3
-23.9908
Jurs Ppsa 1
143.467
Jurs Ppsa 3
12.5969
Jurs Wnsa 1
25.5448
Jurs Wnsa 2
-23.6717
Jurs Wnsa 3
-5.92382
Jurs Wpsa 1
35.4248
Jurs Wpsa 3
3.11042
Num Pi Bonds
0
Tcm Name En
Peanut
Admet Psa 2 D
48.838
Es Count Aa N
3
Es Count Aa O
0
Es Count D Nh
0
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
4
Num H Donors
1
Admet Alog P98
0.023
Admet Ext Ppb
-11.1323
Drug Likeness
0.545
Es Count Aa Ch
3
Es Count Aa Nh
1
Es Count Aaa C
2
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
0
Es Count S Ch3
0
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
0
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
9
Rad Of Gyration
1.55722
Shadow Xyfrac
0.71133
Shadow Xzfrac
0.79772
Shadow Yzfrac
0.75627
Strain Energy
21.16
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
120.044
Molecular Sasa
273.158
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
7.7424
Shadow Ylength
6.01814
Shadow Zlength
3.40005
Admet Bbb Level
3
Isomeric Smiles
C1=C2C(=NC=N1)N=CN2
Molecular Savol
243.786
Molecule Weight
120.13
Num Atom Classes
9
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.37386
Admet Solubility
-1.152
Canonical Smiles
C1=C2C(=NC=N1)N=CN2
Herb Alias Names
7H-Purine120-73-09H-Purine1H-Purine149297-77-8Isopurine7H-Imidazo(4,5-d)pyrimidinebeta-PurineImidazo(4,5-d)pyrimidine
Minimized Energy
19.74
Molecular Weight
120.040
Molecular Volume
82.66
Molecular Weight
120.11
Num Macro Chains
0
Molecular Formula
C5H4N4
Molecular Formula
C5H4N4
Molecular Formula
C5H4N4
Num Rotatable Bonds
0
Num Aromatic Bonds
10
Num Aromatic Rings
2
Num Explicit Atoms
9
Num Explicit Bonds
10
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
80.6491
Num Bridge Head Atoms
0
Num Chain Assemblies
0
Num Meso Stereo Atoms
0
Molecular Solubility
-0.489
Admet Ext Hepatotoxic
4.38012
Admet Unknown Alog P98
0
Molecular Surface Area
125.87
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
4
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
4
Molecular Polar Surface Area
54.46
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.295
Admet Ext Ppb Applicability#Md
11.2845
Fda Maximum Daily Dose (Fdamdd)
0.087
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
19.6468
Admet Ext Ppb Applicability#Mdpvalue
0.343431
Molecular Fractional Polar Surface Area
0.432
Admet Ext Hepatotoxic Applicability#Md
9.47571
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.240743
Quantitative Estimate Of Drug Likeness（Qed）
0.545