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Herb: 6Ingredient: 1Target: 12Links: 18
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 30541
- Core Entity Id
- 37133
- Source Entity Count
- 1
- Preferred Name
- Ppy
- Name En
- Pubchem Id
- 997
- Smiles Canonical
- C1=CC=C(C=C1)CC(=O)C(=O)O
- Molecular Formula
- C9H8O3
- Molecular Weight
- 164.1600
- Inchikey
- BTNMPGBKDVTSJY-UHFFFAOYSA-N
- Inchi
- InChI=1S/C9H8O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,11,12)
- Isomeric Smiles
- C1=CC=C(C=C1)CC(=O)C(=O)O
- Cas Id
- 156-06-9
- Ob Score
- 32.7235
- Mol Logp
- 0.8828
- Num H Donors
- 1
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.6750
- Polar Surface Area
- 54.3700
- Molecular Volume
- 124.5000
- Alogp
- 1.3700
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Ppy
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Ppy
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Ppy
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
156-06-9
Role
alias
Source
HERB_v2
Preferred
No
Name
156-06-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Oxo-3-phenylpropanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Oxo-3-phenylpropanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Phenylpyruvic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Phenylpyruvic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Benzenepropanoic acid, alpha-oxo-
Role
alias
Source
HERB_v2
Preferred
No
Name
Benzenepropanoic acid, alpha-oxo-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Phenylpyroracemic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Phenylpyroracemic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Pyruvic acid, phenyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
Pyruvic acid, phenyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
beta-Phenylpyruvic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
beta-Phenylpyruvic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
phenylpyruvate
Role
alias
Source
HERB_v2
Preferred
No
Name
phenylpyruvate
Role
alias
Source
itcmdb_public
Preferred
No
Name
phenylpyruvic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
phenylpyruvic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Phenyl Pyruvic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Phenyl pyruvic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
来福;莱菔
Role
TCM_name
Source
TCMBank
Preferred
No
Name
LAI FU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Garden Radish
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
156-06-92-Oxo-3-phenylpropanoic acid3-Phenylpyruvic acidBenzenepropanoic acid, alpha-oxo-Phenylpyroracemic acidPyruvic acid, phenyl-beta-Phenylpyruvic acidphenylpyruvatephenylpyruvic acidPhenyl Pyruvic Acid来福;莱菔LAI FUGarden Radish
Cross References
Trusted external identifiers retained for this final record.
Cas
156-06-9
Herb
HBIN040628
Npass
NPC95965
Tcmid
1712031794
Tcmsp
MOL012194
Sym Map
SMIT12986SMIT19430
Pub Chem
997
Tcmbank
TCMBANKIN054201
Etcm Ingredient
Phenyl pyruvic acid
Itcmdb Generated
ITX-INGREDIENT-B5B200DA7580ITX-INGREDIENT-DCDA2E1C94D2
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.85538
Jx
2.57889
Jy
2.67371
Bic
0.69857
Cic
0.72957
Phi
2.71418
Sic
0.79649
Log D
-0.102
Sc 0
12
Sc 1
12
Sc 2
15
Type
Other ingredients
Alog P
1.37
Chi 0
8.97469
Chi 1
5.69837
Chi 2
4.96103
In Ch I
InChI=1S/C9H8O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,11,12)
Mol Wt
164.16
Pmi X
25.4691
Cas Id
156-06-9
Energy
17.16
Sc 3 C
3
Sc 3 P
16
Smiles
c1([H])c([H])c(C([H])([H])C(=O)C(=O)O[H])c([H])c([H])c1[H]
Zagreb
54
Chi 3 C
0.77315
Chi 3 P
3.56793
Chi V 0
6.35756
Chi V 1
3.49964
Chi V 2
2.3907
Kappa 1
10.0833
Kappa 2
4.88888
Kappa 3
3.51562
Mol Log P
0.8828
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
42.711
Chi 3 Ch
0
Dipole X
-1.54778
Dipole Y
-3.26816
Dipole Z
-0.00039
Iac Mean
1.45771
In Ch Ikey
BTNMPGBKDVTSJY-UHFFFAOYSA-N
Is Chiral
0
Ob Score
32.7235189732.724
Suppress
0
Tcm Name
来福;莱菔
Admet Bbb
-0.607
Chi V 3 C
0.23566
Chi V 3 P
1.44604
Es Sum D O
20.866
Es Sum T N
0
E Adj Equ
106.313
E Adj Mag
147.207
Hba Count
2
Hbd Count
0
Iac Total
29.1544
Jurs Rasa
0.56234
Jurs Rncg
0.26815
Jurs Rncs
13.2739
Jurs Rpcg
0.5448
Jurs Rpcs
5.39494
Jurs Rpsa
0.43765
Jurs Sasa
324.702
Jurs Tasa
182.594
Jurs Tpsa
142.108
Num Atoms
12
Num Bonds
12
Num Rings
1
Shadow Xy
48.921
Shadow Xz
30.0308
Shadow Yz
16.0886
Shadow Nu
3.1982
Tcm Name2
LAI FU
V Adj Equ
93.6032
V Adj Mag
110.039
Mol2 Path
/TCM_database/2003_3d_all/6803.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
3.61613
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
8.293
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
8.61505
Kappa 2 Am
3.78061
Kappa 3 Am
2.58918
Num Hdonors
1
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
8.796
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.726
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-2.153
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
-242.583
Jurs Dpsa 3
51.9208
Jurs Fnsa 1
0.87354
Jurs Fnsa 2
-1.06048
Jurs Fnsa 3
-0.14157
Jurs Fpsa 1
0.12645
Jurs Fpsa 2
0.07583
Jurs Fpsa 3
0.01834
Jurs Pnsa 1
283.642
Jurs Pnsa 2
-344.339
Jurs Pnsa 3
-45.9658
Jurs Ppsa 1
41.0594
Jurs Ppsa 3
5.9551
Jurs Wnsa 1
92.0992
Jurs Wnsa 2
-111.807
Jurs Wnsa 3
-14.9252
Jurs Wpsa 1
13.3321
Jurs Wpsa 3
1.93363
Num Pi Bonds
0
Tcm Name En
Garden Radish
Admet Psa 2 D
55.417
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
-0.032
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
3
Num H Donors
1
Admet Alog P98
1.37
Admet Ext Ppb
-3.55117
Drug Likeness
0.675
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
0
Es Count Sss N
0
Es Sum Sssss P
0
Num Hacceptors
2
Num Fragments
1
Num Hydrogens
8
Num Ring Bonds
6
Organic Count
12
Rad Of Gyration
2.40805
Shadow Xyfrac
0.73607
Shadow Xzfrac
0.81212
Shadow Yzfrac
0.77419
Strain Energy
16.22
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
164.047
Molecular Sasa
332.814
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.8749
Shadow Ylength
6.11151
Shadow Zlength
3.40032
Admet Bbb Level
3
Isomeric Smiles
C1=CC=C(C=C1)CC(=O)C(=O)O
Molecular Savol
296.031
Molecule Weight
164.17
Num Atom Classes
10
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.62169
Admet Solubility
-1.486
Canonical Smiles
C1=CC=C(C=C1)CC(=O)C(=O)O
Herb Alias Names
phenylpyruvic acid156-06-92-Oxo-3-phenylpropanoic acid3-Phenylpyruvic acidphenylpyruvatePyruvic acid, phenyl-Benzenepropanoic acid, alpha-oxo-beta-Phenylpyruvic acidPhenyl pyruvic acidPhenylpyroracemic acid
Minimized Energy
0.94
Molecular Weight
164.050
Molecular Volume
124.5
Molecular Weight
164.158
Num Macro Chains
0
Molecular Formula
C9H8O3
Molecular Formula
C9H8O3
Molecular Formula
C9H8O3
Num Rotatable Bonds
3
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
12
Num Explicit Bonds
12
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
3
Molecular Polar Sasa
105.831
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-2.25
Admet Ext Hepatotoxic
-5.29512
Admet Unknown Alog P98
0
Molecular Surface Area
170.26
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
4
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
3
Molecular Polar Surface Area
54.37
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.317
Admet Ext Ppb Applicability#Md
7.39542
Fda Maximum Daily Dose (Fdamdd)
0.003
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
8.21695
Admet Ext Ppb Applicability#Mdpvalue
1
Molecular Fractional Polar Surface Area
0.319
Admet Ext Hepatotoxic Applicability#Md
6.55035
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.696361
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.999493
Quantitative Estimate Of Drug Likeness（Qed）
0.675