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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 10105
- Core Entity Id
- 14397
- Source Entity Count
- 1
- Preferred Name
- Allantoic acid
- Name En
- Pubchem Id
- 203
- Smiles Canonical
- C(C(=O)O)(NC(=O)N)NC(=O)N
- Molecular Formula
- C4H8N4O4
- Molecular Weight
- 176.1320
- Inchikey
- NUCLJNSWZCHRKL-UHFFFAOYSA-N
- Inchi
- InChI=1S/C4H8N4O4/c5-3(11)7-1(2(9)10)8-4(6)12/h1H,(H,9,10)(H3,5,7,11)(H3,6,8,12)
- Isomeric Smiles
- C(C(=O)O)(NC(=O)N)NC(=O)N
- Cas Id
- Ob Score
- Mol Logp
- -2.2663
- Num H Donors
- 5
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.3080
- Polar Surface Area
- 147.5400
- Molecular Volume
- 118.3300
- Alogp
- -1.9540
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Allantoic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Allantoic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Allantoic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
allantoic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
02WGT7SHWJ
Role
alias
Source
HERB_v2
Preferred
No
Name
02WGT7SHWJ
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,2-bis(carbamoylamino)acetic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,2-bis(carbamoylamino)acetic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
2,2-diureidoacetic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,2-diureidoacetic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
99-16-1
Role
alias
Source
HERB_v2
Preferred
No
Name
99-16-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
Acetic acid, bis[(aminocarbonyl)amino]-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Acetic acid, bis[(aminocarbonyl)amino]-
Role
alias
Source
HERB_v2
Preferred
No
Name
Allantoicacid
Role
alias
Source
HERB_v2
Preferred
No
Name
Allantoicacid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Bis((aminocarbonyl)amino)acetic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Bis((aminocarbonyl)amino)acetic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Diureidoacetic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Diureidoacetic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
allantoicacid
Role
alias
Source
TCMBank
Preferred
No
Name
紫藤
Role
TCM_name
Source
TCMBank
Preferred
No
Name
ZI TENG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Chinese Wisteria
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
02WGT7SHWJ2,2-bis(carbamoylamino)acetic acid2,2-diureidoacetic acid99-16-1Acetic acid, bis[(aminocarbonyl)amino]-AllantoicacidBis((aminocarbonyl)amino)acetic acidDiureidoacetic acid紫藤ZI TENGChinese Wisteria
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN015192
Npass
NPC36389
Tcmid
25747916
Pub Chem
203
Tcmbank
TCMBANKIN029212TCMBANKIN054897
Etcm Ingredient
Allantoic acid
Itcmdb Generated
ITX-INGREDIENT-4C6D901053E4ITX-INGREDIENT-A7AC646D90AA
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.45914
Jx
3.81459
Jy
4.23481
Bic
0.64589
Cic
1.12581
Phi
3.50245
Sic
0.68596
Log D
-3.428
Sc 0
12
Sc 1
11
Sc 2
14
Alog P
-1.954
Chi 0
9.72361
Chi 1
5.43042
Chi 2
5.26319
In Ch I
InChI=1S/C4H8N4O4/c5-3(11)7-1(2(9)10)8-4(6)12/h1H,(H,9,10)(H3,5,7,11)(H3,6,8,12)
Mol Wt
176.132
Pmi X
65.5688
Energy
8.49
Sc 3 C
4
Sc 3 P
12
Smiles
C(C(=O)O)(NC(=O)N)NC(=O)N
Zagreb
50
Chi 3 C
1.31649
Chi 3 P
2.49111
Chi V 0
5.904
Chi V 1
2.77935
Chi V 2
1.78842
Kappa 1
12
Kappa 2
5.61224
Kappa 3
6.25
Mol Log P
-2.2663
Sc 3 Ch
0
Alog P Mr
35.1
Chi 3 Ch
0
Dipole X
0.22152
Dipole Y
1.09052
Dipole Z
-0.80323
Iac Mean
1.92192
In Ch Ikey
NUCLJNSWZCHRKL-UHFFFAOYSA-N
Is Chiral
0
Tcm Name
紫藤
Chi V 3 C
0.24272
Chi V 3 P
0.82014
Es Sum D O
30.532
Es Sum T N
0
E Adj Equ
94.4347
E Adj Mag
134.606
Hba Count
3
Hbd Count
4
Iac Total
38.4386
Jurs Rasa
0.02888
Jurs Rncg
0.14485
Jurs Rncs
5.21484
Jurs Rpcg
0.27791
Jurs Rpcs
2.4836
Jurs Rpsa
0.97111
Jurs Sasa
317.787
Jurs Tasa
9.17799
Jurs Tpsa
308.609
Num Atoms
12
Num Bonds
11
Num Rings
0
Shadow Xy
46.6434
Shadow Xz
27.5551
Shadow Yz
24.3741
Shadow Nu
2.28542
Tcm Name2
ZI TENG
V Adj Equ
88.8118
V Adj Mag
98.1075
Mol2 Path
/TCM_database/2003_3d_all/295.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
1.3724
Es Sum Aa N
0
Es Sum Aa O
0
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
8.33
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
10.17
Kappa 2 Am
4.13268
Kappa 3 Am
4.62723
Num Hdonors
5
Num Chains
5
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
0
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
-3.611
Es Sum S Ch3
0
Es Sum S Nh2
9.202
Es Sum S Nh3
0
Es Sum Ss Nh
3.476
Es Sum Sss N
0
Jurs Dpsa 1
-243.88
Jurs Dpsa 3
91.3689
Jurs Fnsa 1
0.88371
Jurs Fnsa 2
-2.00678
Jurs Fnsa 3
-0.25637
Jurs Fpsa 1
0.11628
Jurs Fpsa 2
0.1245
Jurs Fpsa 3
0.03114
Jurs Pnsa 1
280.834
Jurs Pnsa 2
-637.726
Jurs Pnsa 3
-81.4705
Jurs Ppsa 1
36.9535
Jurs Ppsa 3
9.89839
Jurs Wnsa 1
89.2452
Jurs Wnsa 2
-202.661
Jurs Wnsa 3
-25.8903
Jurs Wpsa 1
11.7433
Jurs Wpsa 3
3.14558
Num Pi Bonds
0
Tcm Name En
Chinese Wisteria
Admet Psa 2 D
151.418
Es Count Aa N
0
Es Count Aa O
0
Es Count D Nh
0
Es Count Dd C
0
Es Count Ds N
0
Es Count S Oh
1
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
-1.598
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
8
Num H Donors
5
Admet Alog P98
-1.954
Admet Ext Ppb
-9.86788
Drug Likeness
0.308
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
3
Es Count S Ch3
0
Es Count S Nh2
2
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
8
Num Ring Bonds
0
Organic Count
12
Rad Of Gyration
1.91033
Shadow Xyfrac
0.58881
Shadow Xzfrac
0.71428
Shadow Yzfrac
0.70321
Strain Energy
6.57
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
176.055
Molecular Sasa
329.053
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
9.38961
Shadow Ylength
8.43648
Shadow Zlength
4.10848
Admet Bbb Level
4
Isomeric Smiles
C(C(=O)O)(NC(=O)N)NC(=O)N
Molecular Savol
290.209
Num Atom Classes
8
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.9592
Admet Solubility
0.918
Canonical Smiles
C(C(=O)O)(NC(=O)N)NC(=O)N
Herb Alias Names
99-16-1Diureidoacetic acidAcetic acid, bis[(aminocarbonyl)amino]-2,2-bis(carbamoylamino)acetic acidAllantoicacid2,2-diureidoacetic acid02WGT7SHWJDiureidoacetic acidBis((aminocarbonyl)amino)acetic acid
Minimized Energy
1.92
Molecular Weight
176.050
Molecular Volume
118.33
Molecular Weight
176.13 g/mol
Num Macro Chains
0
Molecular Formula
C4H8N4O4
Molecular Formula
C4H8N4O4
Molecular Formula
C4H8N4O4
Num Rotatable Bonds
3
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
12
Num Explicit Bonds
11
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
0
Num Rotatable Bonds
3
Molecular Polar Sasa
267.908
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-0.981
Admet Ext Hepatotoxic
-2.96656
Admet Unknown Alog P98
0
Molecular Surface Area
184.44
Num Explicit Hydrogens
0
Num H Donors Lipinski
7
Num Pseudo Stereo Atoms
0
Admet Absorption Level
3
Admet Solubility Level
5
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
8
Molecular Polar Surface Area
147.54
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.814
Admet Ext Ppb Applicability#Md
11.8991
Fda Maximum Daily Dose (Fdamdd)
0.003
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
15.9509
Admet Ext Ppb Applicability#Mdpvalue
0.117815
Molecular Fractional Polar Surface Area
0.799
Admet Ext Hepatotoxic Applicability#Md
8.63688
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.640308
Quantitative Estimate Of Drug Likeness（Qed）
0.308