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Herb: 1Ingredient: 1Links: 1
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 22070
- Core Entity Id
- 27716
- Source Entity Count
- 1
- Preferred Name
- Imidazolylpropionic acid
- Name En
- Pubchem Id
- 70630
- Smiles Canonical
- C1=C(NC=N1)CCC(=O)O
- Molecular Formula
- C6H8N2O2
- Molecular Weight
- 140.1420
- Inchikey
- ZCKYOWGFRHAZIQ-UHFFFAOYSA-N
- Inchi
- InChI=1S/C6H8N2O2/c9-6(10)2-1-5-3-7-4-8-5/h3-4H,1-2H2,(H,7,8)(H,9,10)
- Isomeric Smiles
- C1=C(NC=N1)CCC(=O)O
- Cas Id
- Ob Score
- Mol Logp
- 0.4269
- Num H Donors
- 2
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.6390
- Polar Surface Area
- 65.9800
- Molecular Volume
- 104.2700
- Alogp
- -0.1550
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Imidazolylpropionic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Imidazolylpropionic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Imidazolylpropionic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
imidazolylpropionic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1074-59-5
Role
alias
Source
HERB_v2
Preferred
No
Name
1074-59-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
1H-Imidazole-4-propanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
1H-Imidazole-4-propanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-(1H-imidazol-4-yl)propanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
3-(1H-imidazol-4-yl)propanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-(1H-imidazol-5-yl)propanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
3-(1H-imidazol-5-yl)propanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-(Imidazol-4-yl)propionic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
3-(Imidazol-4-yl)propionic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-Imidazolepropionic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-Imidazolepropionic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Deamino-histidine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Deamino-histidine
Role
alias
Source
HERB_v2
Preferred
No
Name
dihydrourocanic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
dihydrourocanic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
imidazolepropionic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
imidazolepropionic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
imidazolylpropionicacid
Role
alias
Source
TCMBank
Preferred
No
Name
鬼盖
Role
TCM_name
Source
TCMBank
Preferred
No
Name
GUI GAI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Coprinus Sporophore
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1074-59-51H-Imidazole-4-propanoic acid3-(1H-imidazol-4-yl)propanoic acid3-(1H-imidazol-5-yl)propanoic acid3-(Imidazol-4-yl)propionic acid5-Imidazolepropionic acidDeamino-histidinedihydrourocanic acidimidazolepropionic acidimidazolylpropionicacid鬼盖GUI GAICoprinus Sporophore
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN030046
Npass
NPC235501
Tcmid
1099731306
Pub Chem
70630
Tcmbank
TCMBANKIN031880TCMBANKIN051326
Etcm Ingredient
Imidazolylpropionic acid
Itcmdb Generated
ITX-INGREDIENT-18B60DCCB2DAITX-INGREDIENT-971FC58E9AFE
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.72192
Jx
2.23909
Jy
2.37943
Bic
0.7249
Cic
0.59999
Phi
2.17044
Sic
0.81938
Log D
-0.821
Sc 0
10
Sc 1
10
Sc 2
12
Alog P
-0.155
Chi 0
7.39734
Chi 1
4.78769
Chi 2
4.12167
In Ch I
InChI=1S/C6H8N2O2/c9-6(10)2-1-5-3-7-4-8-5/h3-4H,1-2H2,(H,7,8)(H,9,10)
Mol Wt
140.142
Pmi X
15.1581
Energy
25.19
Sc 3 C
2
Sc 3 P
12
Smiles
C1=C(NC=N1)CCC(=O)O
Zagreb
44
Chi 3 C
0.61237
Chi 3 P
2.62701
Chi V 0
5.37158
Chi V 1
2.98266
Chi V 2
1.95427
Kappa 1
8.1
Kappa 2
4
Kappa 3
3.11111
Mol Log P
0.4268999999999999
Sc 3 Ch
0
Alog P Mr
34.497
Chi 3 Ch
0
Dipole X
-0.68609
Dipole Y
0.84065
Dipole Z
0.00022
Iac Mean
1.75271
In Ch Ikey
ZCKYOWGFRHAZIQ-UHFFFAOYSA-N
Is Chiral
0
Tcm Name
鬼盖
Admet Bbb
-1.222
Chi V 3 C
0.15583
Chi V 3 P
1.14985
Es Sum D O
10.056
Es Sum T N
0
E Adj Equ
79.504
E Adj Mag
110.039
Hba Count
2
Hbd Count
1
Iac Total
31.5489
Jurs Rasa
0.44316
Jurs Rncg
0.30132
Jurs Rncs
16.401
Jurs Rpcg
0.60526
Jurs Rpcs
5.70127
Jurs Rpsa
0.55683
Jurs Sasa
289.397
Jurs Tasa
128.25
Jurs Tpsa
161.147
Num Atoms
10
Num Bonds
10
Num Rings
1
Shadow Xy
40.6991
Shadow Xz
28.0608
Shadow Yz
13.6753
Shadow Nu
3.00514
Tcm Name2
GUI GAI
V Adj Equ
72.1928
V Adj Mag
86.4386
Mol2 Path
/TCM_database/2003_3d_all/4254.mol2
Reference
61521
Chi V 3 Ch
0
Dipole Mag
1.08508
Es Sum Aa N
3.869
Es Sum Aa O
0
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
8.274
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
6.95312
Kappa 2 Am
3.12154
Kappa 3 Am
2.32523
Num Hdonors
2
Num Chains
2
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
0
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
3.236
Es Sum Aa Nh
2.749
Es Sum Aaa C
0
Es Sum Aas C
0.793
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.789
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
-62.8458
Jurs Dpsa 3
50.2597
Jurs Fnsa 1
0.60858
Jurs Fnsa 2
-0.67004
Jurs Fnsa 3
-0.14928
Jurs Fpsa 1
0.39141
Jurs Fpsa 2
0.1672
Jurs Fpsa 3
0.02439
Jurs Pnsa 1
176.122
Jurs Pnsa 2
-193.906
Jurs Pnsa 3
-43.2001
Jurs Ppsa 1
113.276
Jurs Ppsa 3
7.05969
Jurs Wnsa 1
50.9691
Jurs Wnsa 2
-56.1158
Jurs Wnsa 3
-12.502
Jurs Wpsa 1
32.7817
Jurs Wpsa 3
2.04305
Num Pi Bonds
0
Tcm Name En
Coprinus Sporophore
Admet Psa 2 D
64.432
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
1
Es Count Ss O
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.642
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
-0.155
Admet Ext Ppb
-11.1822
Drug Likeness
0.639
Es Count Aa Ch
2
Es Count Aa Nh
1
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
1
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
2
Num Fragments
1
Num Hydrogens
8
Num Ring Bonds
5
Organic Count
10
Rad Of Gyration
2.23399
Shadow Xyfrac
0.73489
Shadow Xzfrac
0.80769
Shadow Yzfrac
0.74206
Strain Energy
9.17
Es Count Ss Ch2
2
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
140.059
Molecular Sasa
309.436
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.2178
Shadow Ylength
5.42004
Shadow Zlength
3.40011
Admet Bbb Level
3
Isomeric Smiles
C1=C(NC=N1)CCC(=O)O
Molecular Savol
272.279
Num Atom Classes
10
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-5.10377
Admet Solubility
-0.001
Canonical Smiles
C1=C(NC=N1)CCC(=O)O
Herb Alias Names
1074-59-53-(1H-imidazol-4-yl)propanoic acid3-(1H-imidazol-5-yl)propanoic acid3-(Imidazol-4-yl)propionic acidDeamino-histidineimidazolepropionic acid1H-Imidazole-4-propanoic aciddihydrourocanic acid5-Imidazolepropionic acid
Minimized Energy
16.02
Molecular Weight
140.060
Molecular Volume
104.27
Molecular Weight
140.14 g/mol
Num Macro Chains
0
Molecular Formula
C6H8N2O2
Molecular Formula
C6H8N2O2
Molecular Formula
C6H8N2O2
Num Rotatable Bonds
3
Num Aromatic Bonds
5
Num Aromatic Rings
1
Num Explicit Atoms
10
Num Explicit Bonds
10
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
3
Molecular Polar Sasa
114.539
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-0.631
Admet Ext Hepatotoxic
-4.64526
Admet Unknown Alog P98
0
Molecular Surface Area
152.43
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
65.98
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.37
Admet Ext Ppb Applicability#Md
12.0216
Fda Maximum Daily Dose (Fdamdd)
0.096
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
16.687
Admet Ext Ppb Applicability#Mdpvalue
0.090206
Molecular Fractional Polar Surface Area
0.432
Admet Ext Hepatotoxic Applicability#Md
9.32003
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.304723
Quantitative Estimate Of Drug Likeness（Qed）
0.639