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Herb: 12Ingredient: 1Meta-analysis: 11Reference: 1Target: 12Links: 36
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 36174
- Core Entity Id
- 43400
- Source Entity Count
- 1
- Preferred Name
- Urc
- Name En
- Pubchem Id
- 1175
- Smiles Canonical
- C12=C(NC(=O)N1)NC(=O)NC2=O
- Molecular Formula
- C5H4N4O3
- Molecular Weight
- 168.1120
- Inchikey
- LEHOTFFKMJEONL-UHFFFAOYSA-N
- Inchi
- InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)
- Isomeric Smiles
- C12=C(NC(=O)N1)NC(=O)NC2=O
- Cas Id
- 13154-20-6
- Ob Score
- 48.7660
- Mol Logp
- -1.7672
- Num H Donors
- 4
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.3730
- Polar Surface Area
- 99.6600
- Molecular Volume
- 104.2700
- Alogp
- -1.0070
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Urc
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
URC
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Urc
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Urc
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Urc
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Uric Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Uric acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Uric acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Uric acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Uric acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
夜明砂;原蚕子;人中白;马勃;人尿;牛血;霞天膏
Role
TCM_name
Source
TCMBank
Preferred
No
Name
YE MING SHA;YUAN CAN ZI;REN ZHONG BAI;MA BO;REN NIAO;NIU XUE;XIA TIAN GAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Bat Dung;Silkworm Egg;Human Urine Sediment;Bark-Iess Puff-baII;Human Urine;Ox Blood ;Concentrated Beef Extract
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
13154-20-6
Role
alias
Source
TCMBank
Preferred
No
Name
1H-Purine-2,6,8(3H)-trione, 7,9-dihydro-
Role
alias
Source
TCMBank
Preferred
No
Name
1H-Purine-2,6,8(3H)-trione, 7,9-dihydro-
Role
alias
Source
HERB_v2
Preferred
No
Name
1H-Purine-2,6,8(3H)-trione, 7,9-dihydro-
Role
alias
Source
itcmdb_public
Preferred
No
Name
1H-Purine-2,6,8(3H)-trione, 7,9-dihydro- (9CI)
Role
alias
Source
TCMBank
Preferred
No
Name
1H-Purine-2,6,8-triol
Role
alias
Source
TCMBank
Preferred
No
Name
1H-Purine-2,6,8-triol 2,6,8-Trihydroxypurine
Role
alias
Source
TCMBank
Preferred
No
Name
2,6,8-Trioxopurine
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,6,8-Trioxopurine
Role
alias
Source
HERB_v2
Preferred
No
Name
2,6,8-Trioxopurine
Role
alias
Source
TCMBank
Preferred
No
Name
2,6,8-trihydroxypurine
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,6,8-trihydroxypurine
Role
alias
Source
HERB_v2
Preferred
No
Name
2,6,8-trihydroxypurine
Role
alias
Source
TCMBank
Preferred
No
Name
2,6,8-trioxypurine
Role
alias
Source
HERB_v2
Preferred
No
Name
2,6,8-trioxypurine
Role
alias
Source
TCMBank
Preferred
No
Name
2,6,8-trioxypurine
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,6-dihydroxy-7,9-dihydro-8H-purin-8-one
Role
alias
Source
TCMBank
Preferred
No
Name
33278-42-1
Role
alias
Source
TCMBank
Preferred
No
Name
34318-07-5
Role
alias
Source
TCMBank
Preferred
No
Name
42911-25-1
Role
alias
Source
TCMBank
Preferred
No
Name
42911-27-3
Role
alias
Source
TCMBank
Preferred
No
Name
42911-28-4
Role
alias
Source
TCMBank
Preferred
No
Name
530-13-2
Role
alias
Source
TCMBank
Preferred
No
Name
69-93-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
69-93-2
Role
alias
Source
TCMBank
Preferred
No
Name
69-93-2
Role
alias
Source
HERB_v2
Preferred
No
Name
7,9-Dihydro-1H-purine-2,6,8(3H)-trione
Role
alias
Source
TCMBank
Preferred
No
Name
7,9-Dihydro-1H-purine-2,6,8(3H)-trione
Role
alias
Source
HERB_v2
Preferred
No
Name
7,9-Dihydro-1H-purine-2,6,8(3H)-trione
Role
alias
Source
itcmdb_public
Preferred
No
Name
7,9-dihydro-3H-purine-2,6,8-trione
Role
alias
Source
TCMBank
Preferred
No
Name
7H-purine-2,6,8-triol
Role
alias
Source
TCMBank
Preferred
No
Name
8-hydroxyxanthine
Role
alias
Source
itcmdb_public
Preferred
No
Name
8-hydroxyxanthine
Role
alias
Source
HERB_v2
Preferred
No
Name
8-hydroxyxanthine
Role
alias
Source
TCMBank
Preferred
No
Name
9H-purine-2,6,8-triol
Role
alias
Source
TCMBank
Preferred
No
Name
AI3-15432
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS023028
Role
alias
Source
TCMBank
Preferred
No
Name
C00366
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:17775
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:46811
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:46814
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:46817
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:46823
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 200-720-7
Role
alias
Source
TCMBank
Preferred
No
Name
InChI=1/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12
Role
alias
Source
TCMBank
Preferred
No
Name
Lithic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Lithic acid
Role
alias
Source
TCMBank
Preferred
No
Name
Lithic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC 3975
Role
alias
Source
TCMBank
Preferred
No
Name
ST5298833
Role
alias
Source
TCMBank
Preferred
No
Name
ST5406901
Role
alias
Source
TCMBank
Preferred
No
Name
U0881_SIGMA
Role
alias
Source
TCMBank
Preferred
No
Name
U2625_SIGMA
Role
alias
Source
TCMBank
Preferred
No
Name
URATE
Role
alias
Source
TCMBank
Preferred
No
Name
Uric acid (8CI)
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC00895200
Role
alias
Source
TCMBank
Preferred
No
Name
nchembio768-comp1
Role
alias
Source
TCMBank
Preferred
No
Name
purine-2,6,8-(1H,3H,9H)-trione
Role
alias
Source
TCMBank
Preferred
No
Name
trioxopurine
Role
alias
Source
TCMBank
Preferred
No
Name
urate
Role
alias
Source
HERB_v2
Preferred
No
Name
urate
Role
alias
Source
itcmdb_public
Preferred
No
Name
uric acid
Role
alias
Source
HERB_v2
Preferred
No
Name
uric acid
Role
alias
Source
TCMBank
Preferred
No
Name
uric acid
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Uric Acid夜明砂;原蚕子;人中白;马勃;人尿;牛血;霞天膏YE MING SHA;YUAN CAN ZI;REN ZHONG BAI;MA BO;REN NIAO;NIU XUE;XIA TIAN GAOBat Dung;Silkworm Egg;Human Urine Sediment;Bark-Iess Puff-baII;Human Urine;Ox Blood ;Concentrated Beef Extract13154-20-61H-Purine-2,6,8(3H)-trione, 7,9-dihydro-1H-Purine-2,6,8(3H)-trione, 7,9-dihydro- (9CI)1H-Purine-2,6,8-triol1H-Purine-2,6,8-triol 2,6,8-Trihydroxypurine2,6,8-Trioxopurine2,6,8-trihydroxypurine2,6,8-trioxypurine2,6-dihydroxy-7,9-dihydro-8H-purin-8-one33278-42-134318-07-542911-25-142911-27-342911-28-4530-13-269-93-27,9-Dihydro-1H-purine-2,6,8(3H)-trione7,9-dihydro-3H-purine-2,6,8-trione7H-purine-2,6,8-triol8-hydroxyxanthine9H-purine-2,6,8-triolAI3-15432AIDS023028C00366CHEBI:17775CHEBI:46811CHEBI:46814CHEBI:46817CHEBI:46823EINECS 200-720-7InChI=1/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12Lithic acidNSC 3975ST5298833ST5406901U0881_SIGMAU2625_SIGMAURATEUric acid (8CI)ZINC00895200nchembio768-comp1purine-2,6,8-(1H,3H,9H)-trionetrioxopurine
Cross References
Trusted external identifiers retained for this final record.
Cas
13154-20-669-93-2
Herb
HBIN047572HBIN047577
Npass
NPC263451NPC5707
Tcmid
2223532176
Tcmsp
MOL009750MOL013047
Sym Map
SMIT10836SMIT13751SMIT18141SMIT19536
Pub Chem
1175
Tcmbank
TCMBANKIN051118TCMBANKIN058461
Drug Bank
DB08844
Etcm Ingredient
Uric acid
Itcmdb Generated
ITX-INGREDIENT-5CA241865672ITX-INGREDIENT-C0483028977A
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.02205
Jx
2.1692
Jy
2.36925
Bic
0.73934
Cic
0.5629
Phi
1.14631
Sic
0.84298
Log D
-0.908
Sc 0
12
Sc 1
13
Sc 2
19
Type
Other ingredients
Alog P
-1.007
Chi 0
8.71517
Chi 1
5.6647
Chi 2
5.55437
In Ch I
InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)
Mol Wt
168.112
Pmi X
42.877
Cas Id
13154-20-6
Energy
26.84
Sc 3 C
5
Sc 3 P
24
Smiles
C12=C(NC(=O)N1)NC(=O)NC2=ON1([H])C(=O)C(=NC(=O)N2[H])[C@@]2([H])N([H])C1=O
Zagreb
64
Chi 3 C
1.1158
Chi 3 P
4.19532
Chi V 0
5.7493
Chi V 1
3.17561
Chi V 2
2.30713
Kappa 1
8.59171
Kappa 2
3.04709
Kappa 3
1.5625
Mol Log P
-1.767200000000001
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
34.525
Chi 3 Ch
0
Dipole X
0.69075
Dipole Y
-0.32882
Dipole Z
0.93324
Iac Mean
1.97721
In Ch Ikey
LEHOTFFKMJEONL-UHFFFAOYSA-N
Is Chiral
0
Ob Score
48.76648.7663217848.76632278.45878.45849984
Suppress
01
Tcm Name
夜明砂;原蚕子;人中白;马勃;人尿;牛血;霞天膏
Chi V 3 C
0.28442
Chi V 3 P
1.49838
Es Sum D O
32.241
Es Sum T N
0
E Adj Equ
129.949
E Adj Mag
199.421
Hba Count
4
Hbd Count
3
Iac Total
31.6355
Jurs Rasa
0.13763
Jurs Rncg
0.15754
Jurs Rncs
3.54919
Jurs Rpcg
0.27948
Jurs Rpcs
3.10518
Jurs Rpsa
0.86236
Jurs Sasa
292.78
Jurs Tasa
40.2962
Jurs Tpsa
252.484
Num Atoms
12
Num Bonds
13
Num Rings
2
Shadow Xy
42.2856
Shadow Xz
28.051
Shadow Yz
20.5718
Shadow Nu
2.40933
Tcm Name2
YE MING SHA;YUAN CAN ZI;REN ZHONG BAI;MA BO;REN NIAO;NIU XUE;XIA TIAN GAO
V Adj Equ
98.1059
V Adj Mag
122.211
Mol2 Path
/TCM_database/2003_3d_all/8749.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
1.20672
Es Sum Aa N
0
Es Sum Aa O
0
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
3.365
Es Sum S Oh
0
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
6.76943
Kappa 2 Am
2.03204
Kappa 3 Am
0.9481
Num Hdonors
4
Num Chains
3
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
1
Num Rings7
0
Num Rings8
0
Es Count D O
3
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
-1.889
Es Sum S Ch3
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
6.545
Es Sum Sss N
0
Jurs Dpsa 1
-195.203
Jurs Dpsa 3
73.4282
Jurs Fnsa 1
0.83336
Jurs Fnsa 2
-1.45314
Jurs Fnsa 3
-0.21047
Jurs Fpsa 1
0.16663
Jurs Fpsa 2
0.19946
Jurs Fpsa 3
0.04033
Jurs Pnsa 1
243.991
Jurs Pnsa 2
-425.448
Jurs Pnsa 3
-61.6186
Jurs Ppsa 1
48.7883
Jurs Ppsa 3
11.8096
Jurs Wnsa 1
71.4358
Jurs Wnsa 2
-124.563
Jurs Wnsa 3
-18.0407
Jurs Wpsa 1
14.2842
Jurs Wpsa 3
3.4576
Num Pi Bonds
0
Tcm Name En
Bat Dung;Silkworm Egg;Human Urine Sediment;Bark-Iess Puff-baII;Human Urine;Ox Blood ;Concentrated Beef Extract
Admet Psa 2 D
101.656
Es Count Aa N
0
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
-0.766
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
7
Num H Donors
3
Admet Alog P98
-0.812
Admet Ext Ppb
-11.0984
Drug Likeness
0.373
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
4
Es Count S Ch3
0
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
3
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
12
Rad Of Gyration
2.04624
Shadow Xyfrac
0.60487
Shadow Xzfrac
0.70845
Shadow Yzfrac
0.70899
Strain Energy
7.49
Es Count Ss Ch2
0
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
168.028
Molecular Sasa
305.122
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
9.76711
Shadow Ylength
7.15748
Shadow Zlength
4.05386
Admet Bbb Level
4
Isomeric Smiles
C12=C(NC(=O)N1)NC(=O)NC2=O
Molecular Savol
273.49
Molecule Weight
168.13
Num Atom Classes
12
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.44819
Admet Solubility
-0.896
Canonical Smiles
C12=C(NC(=O)N1)NC(=O)NC2=O
Herb Alias Names
uric acid69-93-2urateLithic acid2,6,8-trioxypurine2,6,8-trihydroxypurine8-hydroxyxanthine7,9-Dihydro-1H-purine-2,6,8(3H)-trione2,6,8-Trioxopurine1H-Purine-2,6,8(3H)-trione, 7,9-dihydro-
Minimized Energy
19.35
Molecular Weight
168.030
Molecular Volume
104.27
Molecular Weight
168.11
Molecule Formula
C5H4N4O3
Num Macro Chains
0
Molecular Formula
C5H4N4O3
Molecular Formula
C5H4N4O3
Molecular Formula
C5H4N4O3
Num Rotatable Bonds
0
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
12
Num Explicit Bonds
13
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
13751.0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
151.621
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-0.492
Admet Ext Hepatotoxic
-0.652799
Admet Unknown Alog P98
0
Molecular Surface Area
145.94
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
7
Molecular Polar Surface Area
99.66
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.496
Admet Ext Ppb Applicability#Md
11.9301
Fda Maximum Daily Dose (Fdamdd)
0.007
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
13.8345
Admet Ext Ppb Applicability#Mdpvalue
0.110311
Molecular Fractional Polar Surface Area
0.682
Admet Ext Hepatotoxic Applicability#Md
7.46733
Admet Ext Cyp2 D6 Applicability#Mdpvalue
4e-05
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.9741
Quantitative Estimate Of Drug Likeness（Qed）
0.373