Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 5Ingredient: 1Meta-analysis: 6Target: 10Links: 21
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 36845
- Core Entity Id
- 44151
- Source Entity Count
- 1
- Preferred Name
- Xan
- Name En
- Pubchem Id
- 1188
- Smiles Canonical
- C1=NC2=C(N1)C(=O)NC(=O)N2
- Molecular Formula
- C5H4N4O2
- Molecular Weight
- 152.1130
- Inchikey
- LRFVTYWOQMYALW-UHFFFAOYSA-N
- Inchi
- InChI=1S/C5H4N4O2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11)
- Isomeric Smiles
- C1=NC2=C(N1)C(=O)NC(=O)N2
- Cas Id
- 16819-86-6
- Ob Score
- 46.1720
- Mol Logp
- -1.0605
- Num H Donors
- 3
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.4490
- Polar Surface Area
- 86.8800
- Molecular Volume
- 95.0100
- Alogp
- -0.7180
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Xan
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Xanthine
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
XAN
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Xan
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Xan
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Xan
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Xanthine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Xanthine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Xanthine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Xanthine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
霞天膏;茶叶;蚯蚓
Role
TCM_name
Source
TCMBank
Preferred
No
Name
XIA TIAN GAO;CHA YE;QIU YIN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Concentrated Beef Extract;Common Tea;Earthworm
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
1-H-purine-2,6-dione, 3,7-dihydro(9CI)
Role
alias
Source
TCMBank
Preferred
No
Name
16819-86-6
Role
alias
Source
TCMBank
Preferred
No
Name
1H-Purine-2,6(3H,7H)-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
1H-Purine-2,6(3H,7H)-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
1H-Purine-2,6-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
1H-Purine-2,6-diol
Role
alias
Source
TCMBank
Preferred
No
Name
1H-Purine-2,6-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
1H-Purine-2,6-dione, 3,7-dihydro-
Role
alias
Source
TCMBank
Preferred
No
Name
2,6(1,3)-Purinedion
Role
alias
Source
TCMBank
Preferred
No
Name
2,6-Dihydroxypurine
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,6-Dihydroxypurine
Role
alias
Source
HERB_v2
Preferred
No
Name
2,6-Dioxo-1,2,3,6-tetrahydropurine
Role
alias
Source
TCMBank
Preferred
No
Name
2,6-dioxopurine
Role
alias
Source
HERB_v2
Preferred
No
Name
2,6-dioxopurine
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,6-dioxopurine
Role
alias
Source
TCMBank
Preferred
No
Name
2-Oxohypoxanthine
Role
alias
Source
TCMBank
Preferred
No
Name
28522-58-9
Role
alias
Source
TCMBank
Preferred
No
Name
3,7-Dihydro-1H-purine-2,6-dione
Role
alias
Source
TCMBank
Preferred
No
Name
3,7-dihydropurine-2,6-dione
Role
alias
Source
TCMBank
Preferred
No
Name
3,9-Dihydro-purine-2,6-dione
Role
alias
Source
TCMBank
Preferred
No
Name
3,9-dihydro-1H-purine-2,6-dione
Role
alias
Source
TCMBank
Preferred
No
Name
33669-67-9
Role
alias
Source
TCMBank
Preferred
No
Name
42911-15-9
Role
alias
Source
TCMBank
Preferred
No
Name
6050-36-8
Role
alias
Source
TCMBank
Preferred
No
Name
6053-41-4
Role
alias
Source
TCMBank
Preferred
No
Name
69-89-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
69-89-6
Role
alias
Source
HERB_v2
Preferred
No
Name
69-89-6
Role
alias
Source
TCMBank
Preferred
No
Name
7H-xanthine
Role
alias
Source
TCMBank
Preferred
No
Name
9H-Purine-2,6(1H,3H)-dione
Role
alias
Source
TCMBank
Preferred
No
Name
9H-Purine-2,6-diol
Role
alias
Source
TCMBank
Preferred
No
Name
9H-xanthine
Role
alias
Source
TCMBank
Preferred
No
Name
AI3-52268
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS-045525
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS097636
Role
alias
Source
TCMBank
Preferred
No
Name
ARONIS008606
Role
alias
Source
TCMBank
Preferred
No
Name
C00385
Role
alias
Source
TCMBank
Preferred
No
Name
CCRIS 994
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:17712
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 200-718-6
Role
alias
Source
TCMBank
Preferred
No
Name
EPA Pesticide Chemical Code 116900
Role
alias
Source
TCMBank
Preferred
No
Name
Isoxanthine
Role
alias
Source
HERB_v2
Preferred
No
Name
Isoxanthine
Role
alias
Source
TCMBank
Preferred
No
Name
Isoxanthine
Role
alias
Source
itcmdb_public
Preferred
No
Name
MolMap_000070
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00164338-01
Role
alias
Source
TCMBank
Preferred
No
Name
NSC 14664
Role
alias
Source
TCMBank
Preferred
No
Name
Oprea1_474175
Role
alias
Source
TCMBank
Preferred
No
Name
Pseudoxanthine
Role
alias
Source
HERB_v2
Preferred
No
Name
Pseudoxanthine
Role
alias
Source
TCMBank
Preferred
No
Name
Pseudoxanthine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Purine-2(3H),6(1H)-dione
Role
alias
Source
TCMBank
Preferred
No
Name
Purine-2,6-(1H,3H)-dione
Role
alias
Source
TCMBank
Preferred
No
Name
Purine-2,6-diol
Role
alias
Source
TCMBank
Preferred
No
Name
SBB004054
Role
alias
Source
TCMBank
Preferred
No
Name
SDCCGMLS-0065805.P001
Role
alias
Source
TCMBank
Preferred
No
Name
USAF CB-17
Role
alias
Source
TCMBank
Preferred
No
Name
X0626_SIGMA
Role
alias
Source
TCMBank
Preferred
No
Name
X1751_SIGMA
Role
alias
Source
TCMBank
Preferred
No
Name
X4002_SIGMA
Role
alias
Source
TCMBank
Preferred
No
Name
X7375_SIGMA
Role
alias
Source
TCMBank
Preferred
No
Name
Xanthic oxide
Role
alias
Source
HERB_v2
Preferred
No
Name
Xanthic oxide
Role
alias
Source
itcmdb_public
Preferred
No
Name
Xanthic oxide
Role
alias
Source
TCMBank
Preferred
No
Name
Xanthin
Role
alias
Source
HERB_v2
Preferred
No
Name
Xanthin
Role
alias
Source
TCMBank
Preferred
No
Name
Xanthin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Xanthine (VAN) (8CI)
Role
alias
Source
TCMBank
Preferred
No
Name
Xanthine-2-14C
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC00895213
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC04261793
Role
alias
Source
TCMBank
Preferred
No
Name
nchembio.2007.33-comp41
Role
alias
Source
TCMBank
Preferred
No
Name
xanthine
Role
alias
Source
HERB_v2
Preferred
No
Name
xanthine
Role
alias
Source
TCMBank
Preferred
No
Name
xanthine
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Xanthine霞天膏;茶叶;蚯蚓XIA TIAN GAO;CHA YE;QIU YINConcentrated Beef Extract;Common Tea;Earthworm1-H-purine-2,6-dione, 3,7-dihydro(9CI)16819-86-61H-Purine-2,6(3H,7H)-dione1H-Purine-2,6-diol1H-Purine-2,6-dione, 3,7-dihydro-2,6(1,3)-Purinedion2,6-Dihydroxypurine2,6-Dioxo-1,2,3,6-tetrahydropurine2,6-dioxopurine2-Oxohypoxanthine28522-58-93,7-Dihydro-1H-purine-2,6-dione3,7-dihydropurine-2,6-dione3,9-Dihydro-purine-2,6-dione3,9-dihydro-1H-purine-2,6-dione33669-67-942911-15-96050-36-86053-41-469-89-67H-xanthine9H-Purine-2,6(1H,3H)-dione9H-Purine-2,6-diol9H-xanthineAI3-52268AIDS-045525AIDS097636ARONIS008606C00385CCRIS 994CHEBI:17712EINECS 200-718-6EPA Pesticide Chemical Code 116900IsoxanthineMolMap_000070NCGC00164338-01NSC 14664Oprea1_474175PseudoxanthinePurine-2(3H),6(1H)-dionePurine-2,6-(1H,3H)-dionePurine-2,6-diolSBB004054SDCCGMLS-0065805.P001USAF CB-17X0626_SIGMAX1751_SIGMAX4002_SIGMAX7375_SIGMAXanthic oxideXanthinXanthine (VAN) (8CI)Xanthine-2-14CZINC00895213ZINC04261793nchembio.2007.33-comp41
Cross References
Trusted external identifiers retained for this final record.
Cas
16819-86-6
Herb
HBIN048418HBIN048432
Npass
NPC287876
Tcmid
22740
Tcmsp
MOL010716
Sym Map
SMIT11720SMIT27470
Pub Chem
1188
Tcmbank
TCMBANKIN057591TCMBANKIN058456
Drug Bank
DB02134
Itcmdb Generated
ITX-INGREDIENT-4CC2C8A18887ITX-INGREDIENT-60C3B9BFAEBD
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.91397
Jx
2.35927
Jy
2.56231
Bic
0.72049
Cic
0.54545
Phi
0.97354
Sic
0.84232
Log D
0.004
Sc 0
11
Sc 1
12
Sc 2
17
Type
Metabolic ingredientsOther ingredients
Alog P
-0.718
Chi 0
7.84493
Chi 1
5.27085
Chi 2
4.90869
In Ch I
InChI=1S/C5H4N4O2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11)
Mol Wt
152.113
Pmi X
40.2295
Cas Id
16819-86-6
Energy
31.49
Sc 3 C
4
Sc 3 P
22
Smiles
C1=NC2=C(N1)C(=O)NC(=O)N2N1([H])C(=O)c(n([H])c([H])n2)c2N([H])C1=O
Zagreb
58
Chi 3 C
0.82712
Chi 3 P
3.92804
Chi V 0
5.34106
Chi V 1
2.92872
Chi V 2
2.03439
Kappa 1
7.63888
Kappa 2
2.80276
Kappa 3
1.32231
Mol Log P
-1.0605
Sc 3 Ch
0
Version
v1,v2v2
Alog P Mr
34.643
Chi 3 Ch
0
Dipole X
-0.00791
Dipole Y
0.03642
Dipole Z
0
Iac Mean
1.93291
In Ch Ikey
LRFVTYWOQMYALW-UHFFFAOYSA-N
Is Chiral
0
Ob Score
46.17246.1721395946.17214
Suppress
0
Tcm Name
霞天膏;茶叶;蚯蚓
Admet Bbb
-1.685
Chi V 3 C
0.22046
Chi V 3 P
1.32539
Es Sum D O
21.551
Es Sum T N
0
E Adj Equ
113.546
E Adj Mag
172.974
Hba Count
3
Hbd Count
3
Iac Total
28.9937
Jurs Rasa
0.2197
Jurs Rncg
0.18271
Jurs Rncs
8.73135
Jurs Rpcg
0.33522
Jurs Rpcs
3.64344
Jurs Rpsa
0.78029
Jurs Sasa
278.133
Jurs Tasa
61.1061
Jurs Tpsa
217.027
Num Atoms
11
Num Bonds
12
Num Rings
2
Shadow Xy
39.6834
Shadow Xz
23.9996
Shadow Yz
18.622
Shadow Nu
2.6111
Tcm Name2
XIA TIAN GAO;CHA YE;QIU YIN
V Adj Equ
86.9518
V Adj Mag
110.039
Mol2 Path
/TCM_database/2003_3d_all/8992.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
0.03727
Es Sum Aa N
3.709
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
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
2
Es Count T N
0
Es Sum Aa Ch
1.343
Es Sum Aa Nh
2.59
Es Sum Aaa C
0
Es Sum Aas C
0.558
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-1.004
Es Sum S Ch3
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
4.418
Es Sum Sss N
0
Jurs Dpsa 1
-115.345
Jurs Dpsa 3
60.6815
Jurs Fnsa 1
0.70735
Jurs Fnsa 2
-1.04567
Jurs Fnsa 3
-0.17694
Jurs Fpsa 1
0.29264
Jurs Fpsa 2
0.27085
Jurs Fpsa 3
0.04123
Jurs Pnsa 1
196.739
Jurs Pnsa 2
-290.834
Jurs Pnsa 3
-49.2123
Jurs Ppsa 1
81.3943
Jurs Ppsa 3
11.4692
Jurs Wnsa 1
54.7197
Jurs Wnsa 2
-80.8905
Jurs Wnsa 3
-13.6876
Jurs Wpsa 1
22.6385
Jurs Wpsa 3
3.18998
Num Pi Bonds
0
Tcm Name En
Concentrated Beef Extract;Common Tea;Earthworm
Admet Psa 2 D
86.538
Es Count Aa N
1
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
6
Num H Donors
3
Admet Alog P98
-0.524
Admet Ext Ppb
-13.9688
Drug Likeness
0.449
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
0
Es Count S Nh3
0
Es Count Ss Nh
2
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
11
Rad Of Gyration
1.94176
Shadow Xyfrac
0.62469
Shadow Xzfrac
0.79506
Shadow Yzfrac
0.76543
Strain Energy
12.53
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
152.033
Molecular Sasa
295.31
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
8.87796
Shadow Ylength
7.15534
Shadow Zlength
3.40007
Admet Bbb Level
3
Isomeric Smiles
C1=NC2=C(N1)C(=O)NC(=O)N2
Molecular Savol
264.079
Molecule Weight
152.13
Num Atom Classes
11
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-8.59018
Admet Solubility
-0.78
Canonical Smiles
C1=NC2=C(N1)C(=O)NC(=O)N2
Herb Alias Names
xanthine69-89-62,6-Dihydroxypurine2,6-dioxopurine1H-Purine-2,6(3H,7H)-dioneXanthinXanthic oxidePseudoxanthineIsoxanthine1H-Purine-2,6-diol
Minimized Energy
18.96
Molecular Volume
95.01
Molecular Weight
152.11 g/mol152.111
Num Macro Chains
0
Molecular Formula
C5H4N4O2
Molecular Formula
C5H4N4O2
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
136.051
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-0.088
Admet Ext Hepatotoxic
-1.20259
Admet Unknown Alog P98
0
Molecular Surface Area
138.74
Num Explicit Hydrogens
0
Num H Donors Lipinski
3
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
86.88
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.46
Admet Ext Ppb Applicability#Md
13.3493
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
15.0086
Admet Ext Ppb Applicability#Mdpvalue
0.001584
Molecular Fractional Polar Surface Area
0.626
Admet Ext Hepatotoxic Applicability#Md
9.07238
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000002
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.420807