Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Experiment: 2Herb: 2Ingredient: 1Target: 10Links: 14
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 36186
- Core Entity Id
- 43413
- Source Entity Count
- 1
- Preferred Name
- Urocanic acid
- Name En
- Pubchem Id
- 736715
- Smiles Canonical
- C1=C(NC=N1)C=CC(=O)O
- Molecular Formula
- C6H6N2O2
- Molecular Weight
- 138.1260
- Inchikey
- LOIYMIARKYCTBW-OWOJBTEDSA-N
- Inchi
- InChI=1S/C6H6N2O2/c9-6(10)2-1-5-3-7-4-8-5/h1-4H,(H,7,8)(H,9,10)/b2-1+
- Isomeric Smiles
- C1=C(NC=N1)/C=C/C(=O)O
- Cas Id
- Ob Score
- Mol Logp
- 0.5075
- Num H Donors
- 2
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.5850
- Polar Surface Area
- 65.9800
- Molecular Volume
- 100.1500
- Alogp
- 0.1060
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Urocanic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Urocanic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Urocanic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
urocanic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(E)-3-(1H-imidazol-5-yl)acrylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(E)-3-(1H-imidazol-5-yl)acrylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
104-98-3
Role
alias
Source
HERB_v2
Preferred
No
Name
104-98-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
3465-72-3
Role
alias
Source
HERB_v2
Preferred
No
Name
3465-72-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-imidazoleacrylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-imidazoleacrylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
5-Imidazoleacrylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-Imidazoleacrylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Urocaninic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Urocaninic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
imidazoleacrylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
imidazoleacrylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
trans-Urocanic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
trans-Urocanic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
urocanate
Role
alias
Source
HERB_v2
Preferred
No
Name
urocanate
Role
alias
Source
itcmdb_public
Preferred
No
Name
urocanicacid
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 Sporocarp
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(E)-3-(1H-imidazol-5-yl)acrylic acid104-98-33465-72-34-imidazoleacrylic acid5-Imidazoleacrylic acidUrocaninic acidimidazoleacrylic acidtrans-Urocanic acidurocanateurocanicacid鬼盖GUI GAICoprinus Sporocarp
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN047588
Npass
NPC243319
Tcmid
2224432178
Pub Chem
736715
Tcmbank
TCMBANKIN020547TCMBANKIN052534
Drug Bank
DB01971
Etcm Ingredient
Urocanic acid
Itcmdb Generated
ITX-INGREDIENT-B95704CDFAEDITX-INGREDIENT-047F1F9F6861
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.72192
Jx
2.51745
Jy
2.67384
Bic
0.70553
Cic
0.59999
Phi
1.96336
Sic
0.81938
Log D
-0.333
Sc 0
10
Sc 1
10
Sc 2
12
Alog P
0.106
Chi 0
7.39734
Chi 1
4.78769
Chi 2
4.12167
In Ch I
InChI=1S/C6H6N2O2/c9-6(10)2-1-5-3-7-4-8-5/h1-4H,(H,7,8)(H,9,10)/b2-1+
Mol Wt
138.126
Pmi X
14.323
Energy
25.27
Sc 3 C
2
Sc 3 P
12
Smiles
C1=C(NC=N1)C=CC(=O)O
Zagreb
44
Chi 3 C
0.61237
Chi 3 P
2.62701
Chi V 0
5.11207
Chi V 1
2.68216
Chi V 2
1.67852
Kappa 1
8.1
Kappa 2
4
Kappa 3
3.11111
Mol Log P
0.5075
Sc 3 Ch
0
Alog P Mr
35.967
Chi 3 Ch
0
Dipole X
0.04351
Dipole Y
0.80135
Dipole Z
0.00005
Iac Mean
1.81127
In Ch Ikey
LOIYMIARKYCTBW-OWOJBTEDSA-N
Is Chiral
0
Tcm Name
鬼盖
Admet Bbb
-1.141
Chi V 3 C
0.13603
Chi V 3 P
0.92484
Es Sum D O
9.973
Es Sum T N
0
E Adj Equ
79.504
E Adj Mag
110.039
Hba Count
2
Hbd Count
1
Iac Total
28.9804
Jurs Rasa
0.46081
Jurs Rncg
0.29177
Jurs Rncs
15.5063
Jurs Rpcg
0.62543
Jurs Rpcs
6.49553
Jurs Rpsa
0.53918
Jurs Sasa
294.561
Jurs Tasa
135.738
Jurs Tpsa
158.823
Num Atoms
10
Num Bonds
10
Num Rings
1
Shadow Xy
39.9623
Shadow Xz
27.2017
Shadow Yz
13.7093
Shadow Nu
2.93307
Tcm Name2
GUI GAI
V Adj Equ
72.1928
V Adj Mag
86.4386
Mol2 Path
/TCM_database/2003_3d_all/8754.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
0.80253
Es Sum Aa N
3.7
Es Sum Aa O
0
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
8.191
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
6.69654
Kappa 2 Am
2.9319
Kappa 3 Am
2.15831
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
3.028
Es Sum Aa Nh
2.731
Es Sum Aaa C
0
Es Sum Aas C
0.682
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
2.488
Es Sum Dss C
-0.964
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
-45.7891
Jurs Dpsa 3
51.1849
Jurs Fnsa 1
0.57772
Jurs Fnsa 2
-0.65012
Jurs Fnsa 3
-0.14455
Jurs Fpsa 1
0.42227
Jurs Fpsa 2
0.19089
Jurs Fpsa 3
0.02922
Jurs Pnsa 1
170.175
Jurs Pnsa 2
-191.499
Jurs Pnsa 3
-42.5775
Jurs Ppsa 1
124.386
Jurs Ppsa 3
8.60737
Jurs Wnsa 1
50.127
Jurs Wnsa 2
-56.4082
Jurs Wnsa 3
-12.5417
Jurs Wpsa 1
36.6393
Jurs Wpsa 3
2.53539
Num Pi Bonds
0
Tcm Name En
Coprinus Sporocarp
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
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
0.106
Admet Ext Ppb
-9.98028
Drug Likeness
0.585
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
2
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
6
Num Ring Bonds
5
Organic Count
10
Rad Of Gyration
2.31184
Shadow Xyfrac
0.74142
Shadow Xzfrac
0.80222
Shadow Yzfrac
0.74603
Strain Energy
9.18
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
138.043
Molecular Sasa
302.975
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
9.97268
Shadow Ylength
5.40466
Shadow Zlength
3.40008
Admet Bbb Level
3
Isomeric Smiles
C1=C(NC=N1)/C=C/C(=O)O
Molecular Savol
269.993
Num Atom Classes
10
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-6.63778
Admet Solubility
-0.327
Canonical Smiles
C1=C(NC=N1)C=CC(=O)O
Herb Alias Names
4-imidazoleacrylic acid104-98-3trans-Urocanic acid3465-72-3urocanateUrocaninic acidimidazoleacrylic acid5-Imidazoleacrylic acid(E)-3-(1H-imidazol-5-yl)acrylic acid
Minimized Energy
16.09
Molecular Weight
138.040
Molecular Volume
100.15
Molecular Weight
138.12 g/mol
Num Macro Chains
0
Molecular Formula
C6H6N2O2
Molecular Formula
C6H6N2O2
Molecular Formula
C6H6N2O2
Num Rotatable Bonds
2
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
2
Molecular Polar Sasa
114.539
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-0.984
Admet Ext Hepatotoxic
-3.76599
Admet Unknown Alog P98
0
Molecular Surface Area
147.82
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
0.378
Admet Ext Ppb Applicability#Md
13.2633
Fda Maximum Daily Dose (Fdamdd)
0.107
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
14.0379
Admet Ext Ppb Applicability#Mdpvalue
0.002191
Molecular Fractional Polar Surface Area
0.446
Admet Ext Hepatotoxic Applicability#Md
9.68855
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000024
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.167313
Quantitative Estimate Of Drug Likeness（Qed）
0.585