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Herb: 12Ingredient: 1Target: 9Links: 21
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 21512
- Core Entity Id
- 27097
- Source Entity Count
- 1
- Preferred Name
- Hippuric acid
- Name En
- Pubchem Id
- 464
- Smiles Canonical
- C1=CC=C(C=C1)C(=O)NCC(=O)O
- Molecular Formula
- C9H9NO3
- Molecular Weight
- 179.1750
- Inchikey
- QIAFMBKCNZACKA-UHFFFAOYSA-N
- Inchi
- InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12)
- Isomeric Smiles
- C1=CC=C(C=C1)C(=O)NCC(=O)O
- Cas Id
- Ob Score
- Mol Logp
- 0.5010
- Num H Donors
- 2
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.7100
- Polar Surface Area
- 66.4000
- Molecular Volume
- 132.0500
- Alogp
- 0.5190
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Hippuric Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Hippuric acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Hippuric acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Hippuric acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
hippuric acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-Benzamidoacetic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Benzamidoacetic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
495-69-2
Role
alias
Source
HERB_v2
Preferred
No
Name
495-69-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
Benzamidoacetic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Benzamidoacetic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Benzoylaminoacetic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Benzoylaminoacetic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Benzoylglycine
Role
alias
Source
HERB_v2
Preferred
No
Name
Benzoylglycine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Glycine, N-benzoyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
Glycine, N-benzoyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Hippursaeure
Role
alias
Source
HERB_v2
Preferred
No
Name
Hippursaeure
Role
alias
Source
itcmdb_public
Preferred
No
Name
N-Benzoylglycine
Role
alias
Source
HERB_v2
Preferred
No
Name
N-Benzoylglycine
Role
alias
Source
itcmdb_public
Preferred
No
Name
hippurate
Role
alias
Source
itcmdb_public
Preferred
No
Name
hippurate
Role
alias
Source
HERB_v2
Preferred
No
Name
hippuricacid
Role
alias
Source
TCMBank
Preferred
No
Name
人尿
Role
TCM_name
Source
TCMBank
Preferred
No
Name
REN NIAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Human Urine
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2-Benzamidoacetic acid495-69-2Benzamidoacetic acidBenzoylaminoacetic acidBenzoylglycineGlycine, N-benzoyl-HippursaeureN-Benzoylglycinehippuratehippuricacid人尿REN NIAOHuman Urine
Cross References
Trusted external identifiers retained for this final record.
Hit
C0123
Herb
HBIN029403
Npass
NPC3371
Tcmid
311129547
Sym Map
SMIT24432
Pub Chem
464
Tcmbank
TCMBANKIN009662TCMBANKIN056083
Etcm Ingredient
Hippuric acid
Itcmdb Generated
ITX-INGREDIENT-FC8D92C8CB76ITX-INGREDIENT-380DABBDB512
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.87314
Jx
2.45181
Jy
2.57368
Bic
0.68901
Cic
0.82729
Phi
3.16369
Sic
0.77643
Log D
-0.953
Sc 0
13
Sc 1
13
Sc 2
16
Type
Blood ingredients,Metabolic ingredients
Alog P
0.519
Chi 0
9.68179
Chi 1
6.19837
Chi 2
5.34657
In Ch I
InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12)
Mol Wt
179.175
Pmi X
33.6528
Energy
16.35
Sc 3 C
3
Sc 3 P
17
Smiles
C1=CC=C(C=C1)C(=O)NCC(=O)O
Zagreb
58
Chi 3 C
0.81061
Chi 3 P
3.65392
Chi V 0
6.85756
Chi V 1
3.74964
Chi V 2
2.44244
Kappa 1
11.0769
Kappa 2
5.67187
Kappa 3
4.15224
Mol Log P
0.501
Sc 3 Ch
0
Version
v2
Alog P Mr
45.619
Chi 3 Ch
0
Dipole X
-0.76274
Dipole Y
-1.91292
Dipole Z
0.00067
Iac Mean
1.64972
In Ch Ikey
QIAFMBKCNZACKA-UHFFFAOYSA-N
Is Chiral
0
Suppress
0
Tcm Name
人尿
Admet Bbb
-1.073
Chi V 3 C
0.19891
Chi V 3 P
1.43614
Es Sum D O
21.294
Es Sum T N
0
E Adj Equ
118.318
E Adj Mag
160
Hba Count
2
Hbd Count
1
Iac Total
36.294
Jurs Rasa
0.53905
Jurs Rncg
0.22739
Jurs Rncs
12.2796
Jurs Rpcg
0.42172
Jurs Rpcs
4.3799
Jurs Rpsa
0.46094
Jurs Sasa
347.245
Jurs Tasa
187.183
Jurs Tpsa
160.062
Num Atoms
13
Num Bonds
13
Num Rings
1
Shadow Xy
52.7433
Shadow Xz
32.8581
Shadow Yz
18.38
Shadow Nu
3.491
Tcm Name2
REN NIAO
V Adj Equ
104.676
V Adj Mag
122.211
Mol2 Path
/TCM_database/2003_3d_all/3857.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
2.05936
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
8.294
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
9.40833
Kappa 2 Am
4.37144
Kappa 3 Am
3.04374
Num Hdonors
2
Num Chains
3
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
1
Num Rings7
0
Num Rings8
0
Es Count D O
2
Es Count T N
0
Es Sum Aa Ch
8.465
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.461
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-1.424
Es Sum S Ch3
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
2.259
Es Sum Sss N
0
Jurs Dpsa 1
-243.872
Jurs Dpsa 3
58.1376
Jurs Fnsa 1
0.85115
Jurs Fnsa 2
-1.23711
Jurs Fnsa 3
-0.14466
Jurs Fpsa 1
0.14884
Jurs Fpsa 2
0.09727
Jurs Fpsa 3
0.02277
Jurs Pnsa 1
295.558
Jurs Pnsa 2
-429.58
Jurs Pnsa 3
-50.2301
Jurs Ppsa 1
51.6866
Jurs Ppsa 3
7.90744
Jurs Wnsa 1
102.631
Jurs Wnsa 2
-149.17
Jurs Wnsa 3
-17.4422
Jurs Wpsa 1
17.9479
Jurs Wpsa 3
2.74582
Num Pi Bonds
0
Tcm Name En
Human Urine
Admet Psa 2 D
68.227
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
-0.354
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
2
Admet Alog P98
0.519
Admet Ext Ppb
-4.58892
Drug Likeness
0.71
Es Count Aa Ch
5
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
1
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
1
Es Count Sss N
0
Es Sum Sssss P
0
Num Hacceptors
2
Num Fragments
1
Num Hydrogens
9
Num Ring Bonds
6
Organic Count
13
Rad Of Gyration
2.64155
Shadow Xyfrac
0.63425
Shadow Xzfrac
0.81388
Shadow Yzfrac
0.7716
Strain Energy
17.71
Es Count Ss Ch2
1
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
179.058
Molecular Sasa
355
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
11.8717
Shadow Ylength
7.00466
Shadow Zlength
3.40066
Admet Bbb Level
3
Isomeric Smiles
C1=CC=C(C=C1)C(=O)NCC(=O)O
Molecular Savol
314.987
Num Atom Classes
11
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-8.33051
Admet Solubility
-0.738
Canonical Smiles
C1=CC=C(C=C1)C(=O)NCC(=O)O
Herb Alias Names
495-69-22-Benzamidoacetic acidN-BenzoylglycineBenzoylglycineGlycine, N-benzoyl-Benzamidoacetic acidBenzoylaminoacetic acidhippurateHippursaeure
Minimized Energy
-1.36
Molecular Weight
179.060
Molecular Volume
132.05
Molecular Weight
179.17 g/mol
Molecule Formula
C9H8NO3|C9H9NO3
Num Macro Chains
0
Molecular Formula
C9H9NO3
Molecular Formula
C9H9NO3
Molecular Formula
C9H9NO3
Num Rotatable Bonds
3
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
13
Num Explicit Bonds
13
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
3
Molecular Polar Sasa
120.919
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-1.837
Admet Ext Hepatotoxic
-3.94188
Admet Unknown Alog P98
0
Molecular Surface Area
186.18
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
4
Molecular Polar Surface Area
66.4
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.34
Admet Ext Ppb Applicability#Md
10.109
Fda Maximum Daily Dose (Fdamdd)
0.009
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
10.7799
Admet Ext Ppb Applicability#Mdpvalue
0.876743
Molecular Fractional Polar Surface Area
0.356
Admet Ext Hepatotoxic Applicability#Md
9.99549
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.033032
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.090911
Quantitative Estimate Of Drug Likeness（Qed）
0.710