Relationship Network
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Herb: 5Ingredient: 1Target: 12Links: 17
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 12190
- Core Entity Id
- 16717
- Source Entity Count
- 1
- Preferred Name
- Pyruvophenone
- Name En
- Pubchem Id
- 11363
- Smiles Canonical
- CC(=O)C(=O)C1=CC=CC=C1
- Molecular Formula
- C9H8O2
- Molecular Weight
- 148.1610
- Inchikey
- BVQVLAIMHVDZEL-UHFFFAOYSA-N
- Inchi
- InChI=1S/C9H8O2/c1-7(10)9(11)8-5-3-2-4-6-8/h2-6H,1H3
- Isomeric Smiles
- CC(=O)C(=O)C1=CC=CC=C1
- Cas Id
- 30581-69-2
- Ob Score
- 35.9335
- Mol Logp
- 1.4583
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.4700
- Polar Surface Area
- 34.1400
- Molecular Volume
- 118.3300
- Alogp
- 1.4460
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
1,2-Propanedione,1-Phenyl-
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Benzoylacetyl
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
1,2-Propanedione,1-Phenyl-
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
1,2-propanedione,1-phenyl-
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Benzoylacetyl
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Benzoylacetyl
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Benzoylacetyl
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Pyruvophenone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Pyruvophenone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Pyruvophenone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
1,2-Propanedione, 1-phenyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,2-Propanedione, 1-phenyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
1,2-Propanedione, 1-phenyl-
Role
alias
Source
TCMBank
Preferred
No
Name
1-PHENYL-1,2-PROPANEDIONE
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-PHENYL-1,2-PROPANEDIONE
Role
alias
Source
HERB_v2
Preferred
No
Name
1-Phenyl-1,2-propanedione
Role
alias
Source
TCMBank
Preferred
No
Name
1-Phenyl-1,2-propanedione, 98%, FG
Role
alias
Source
TCMBank
Preferred
No
Name
1-Phenyl-1,2-propanedione, 99%
Role
alias
Source
TCMBank
Preferred
No
Name
1-Phenylpropane-1,2-dione
Role
alias
Source
TCMBank
Preferred
No
Name
1-Phenylpropane-1,2-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-Phenylpropane-1,2-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
1-phenyl-1,2-dioxopropane
Role
alias
Source
TCMBank
Preferred
No
Name
1-phenyl-1,2-propandione
Role
alias
Source
TCMBank
Preferred
No
Name
223034_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
3-Phenyl-2,3-propanedione
Role
alias
Source
TCMBank
Preferred
No
Name
30581-69-2
Role
alias
Source
TCMBank
Preferred
No
Name
4CH-014605
Role
alias
Source
TCMBank
Preferred
No
Name
579-07-7
Role
alias
Source
HERB_v2
Preferred
No
Name
579-07-7
Role
alias
Source
TCMBank
Preferred
No
Name
579-07-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
579P077
Role
alias
Source
TCMBank
Preferred
No
Name
A831668
Role
alias
Source
TCMBank
Preferred
No
Name
AB1006062
Role
alias
Source
TCMBank
Preferred
No
Name
AC1L1X71
Role
alias
Source
TCMBank
Preferred
No
Name
ACMC-1ATOH
Role
alias
Source
TCMBank
Preferred
No
Name
AI3-23868
Role
alias
Source
TCMBank
Preferred
No
Name
AJ-29774
Role
alias
Source
TCMBank
Preferred
No
Name
AK116651
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS003382258
Role
alias
Source
TCMBank
Preferred
No
Name
AM20040761
Role
alias
Source
TCMBank
Preferred
No
Name
AN-21476
Role
alias
Source
TCMBank
Preferred
No
Name
ANW-32826
Role
alias
Source
TCMBank
Preferred
No
Name
AS-11744
Role
alias
Source
TCMBank
Preferred
No
Name
Acetyl benzoyl
Role
alias
Source
itcmdb_public
Preferred
No
Name
Acetylbenzoyl
Role
alias
Source
TCMBank
Preferred
No
Name
Acetylbenzoyl
Role
alias
Source
HERB_v2
Preferred
No
Name
BDBM22724
Role
alias
Source
TCMBank
Preferred
No
Name
BG01498911
Role
alias
Source
TCMBank
Preferred
No
Name
BVQVLAIMHVDZEL-UHFFFAOYSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
Benzoyl methyl ketone
Role
alias
Source
HERB_v2
Preferred
No
Name
Benzoyl methyl ketone
Role
alias
Source
TCMBank
Preferred
No
Name
Benzoyl methyl ketone
Role
alias
Source
itcmdb_public
Preferred
No
Name
Benzoylacetyl
Role
alias
Source
itcmdb_public
Preferred
No
Name
Benzoylacetyl
Role
alias
Source
HERB_v2
Preferred
No
Name
Benzoylacetyl
Role
alias
Source
TCMBank
Preferred
No
Name
C17268
Role
alias
Source
TCMBank
Preferred
No
Name
CCRIS 6297
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:63552
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL192258
Role
alias
Source
TCMBank
Preferred
No
Name
CJ-06351
Role
alias
Source
TCMBank
Preferred
No
Name
CJ-27768
Role
alias
Source
TCMBank
Preferred
No
Name
CS-W019544
Role
alias
Source
TCMBank
Preferred
No
Name
CTK3J4995
Role
alias
Source
TCMBank
Preferred
No
Name
D02TLP
Role
alias
Source
TCMBank
Preferred
No
Name
DB-003204
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID3060372
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 209-435-2
Role
alias
Source
TCMBank
Preferred
No
Name
FEMA 3226
Role
alias
Source
TCMBank
Preferred
No
Name
FEMA No. 3226
Role
alias
Source
TCMBank
Preferred
No
Name
FT-0608215
Role
alias
Source
TCMBank
Preferred
No
Name
InChI=1/C9H8O2/c1-7(10)9(11)8-5-3-2-4-6-8/h2-6H,1H
Role
alias
Source
TCMBank
Preferred
No
Name
KB-13080
Role
alias
Source
TCMBank
Preferred
No
Name
KSC494S9L
Role
alias
Source
TCMBank
Preferred
No
Name
LS-179806
Role
alias
Source
TCMBank
Preferred
No
Name
MCULE-5571144917
Role
alias
Source
TCMBank
Preferred
No
Name
MFCD00008755
Role
alias
Source
TCMBank
Preferred
No
Name
Methyl phenyl diketone
Role
alias
Source
TCMBank
Preferred
No
Name
Methylphenylglyoxal
Role
alias
Source
HERB_v2
Preferred
No
Name
Methylphenylglyoxal
Role
alias
Source
TCMBank
Preferred
No
Name
Methylphenylglyoxal
Role
alias
Source
itcmdb_public
Preferred
No
Name
MolPort-001-780-114
Role
alias
Source
TCMBank
Preferred
No
Name
NE10607
Role
alias
Source
TCMBank
Preferred
No
Name
NSC 7643
Role
alias
Source
TCMBank
Preferred
No
Name
P0210
Role
alias
Source
TCMBank
Preferred
No
Name
Phenyl-1,2-Propanedione
Role
alias
Source
TCMBank
Preferred
No
Name
Phenylmethyldiketone
Role
alias
Source
TCMBank
Preferred
No
Name
Pyruvophenone
Role
alias
Source
HERB_v2
Preferred
No
Name
Pyruvophenone
Role
alias
Source
TCMBank
Preferred
No
Name
Pyruvophenone
Role
alias
Source
itcmdb_public
Preferred
No
Name
RT-002303
Role
alias
Source
TCMBank
Preferred
No
Name
SBB064017
Role
alias
Source
TCMBank
Preferred
No
Name
SC-81678
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL180411
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL8670415
Role
alias
Source
TCMBank
Preferred
No
Name
ST2415466
Role
alias
Source
TCMBank
Preferred
No
Name
ST45024211
Role
alias
Source
TCMBank
Preferred
No
Name
ST5437535
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-ZB5XA3GD0I
Role
alias
Source
TCMBank
Preferred
No
Name
W-105429
Role
alias
Source
TCMBank
Preferred
No
Name
W322601_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
ZB5XA3GD0I
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC01683675
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC1683675
Role
alias
Source
TCMBank
Preferred
No
Name
alpha-keto-propiophenone
Role
alias
Source
TCMBank
Preferred
No
Name
phenyl-propane dione
Role
alias
Source
TCMBank
Preferred
No
Name
1-phenylpropane-1,2-dione
Role
preferred
Source
TCMBank
Preferred
Yes
Name
麻黄根
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Ephedra sinica Stapf
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Ephedra Root
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
14.收涩药(17-17)
Role
level1_name
Source
TCMBank
Preferred
No
Name
astringent medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
1.固表止汗(3-3)
Role
level2_name
Source
TCMBank
Preferred
No
Name
anhidrotic medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1,2-Propanedione,1-Phenyl-Benzoylacetyl1,2-Propanedione, 1-phenyl-1-PHENYL-1,2-PROPANEDIONE1-Phenyl-1,2-propanedione, 98%, FG1-Phenyl-1,2-propanedione, 99%1-Phenylpropane-1,2-dione1-phenyl-1,2-dioxopropane1-phenyl-1,2-propandione223034_ALDRICH3-Phenyl-2,3-propanedione30581-69-24CH-014605579-07-7579P077A831668AB1006062AC1L1X71ACMC-1ATOHAI3-23868AJ-29774AK116651AKOS003382258AM20040761AN-21476ANW-32826AS-11744Acetyl benzoylAcetylbenzoylBDBM22724BG01498911BVQVLAIMHVDZEL-UHFFFAOYSA-NBenzoyl methyl ketoneC17268CCRIS 6297CHEBI:63552CHEMBL192258CJ-06351CJ-27768CS-W019544CTK3J4995D02TLPDB-003204DTXSID3060372EINECS 209-435-2FEMA 3226FEMA No. 3226FT-0608215InChI=1/C9H8O2/c1-7(10)9(11)8-5-3-2-4-6-8/h2-6H,1HKB-13080KSC494S9LLS-179806MCULE-5571144917MFCD00008755Methyl phenyl diketoneMethylphenylglyoxalMolPort-001-780-114NE10607NSC 7643P0210Phenyl-1,2-PropanedionePhenylmethyldiketoneRT-002303SBB064017SC-81678SCHEMBL180411SCHEMBL8670415ST2415466ST45024211ST5437535UNII-ZB5XA3GD0IW-105429W322601_ALDRICHZB5XA3GD0IZINC01683675ZINC1683675alpha-keto-propiophenonephenyl-propane dione麻黄根Ephedra sinica StapfEphedra Root14.收涩药(17-17)astringent medicinal1.固表止汗(3-3)anhidrotic medicinal
Cross References
Trusted external identifiers retained for this final record.
Cas
30581-69-2
Herb
HBIN000964HBIN002971HBIN017809HBIN041428
Npass
NPC300205NPC66607
Tcmid
246853376640479
Tcmsp
MOL003525
Sym Map
SMIT05584SMIT18675SMIT20100SMIT22565
Tcm Id
9117
Pub Chem
11363
Tcmbank
TCMBANKIN058910TCMBANKIN011454
Itcmdb Generated
ITX-INGREDIENT-760BD6A1DA2EITX-INGREDIENT-AEA1769F6826ITX-INGREDIENT-EE4A550C90C6
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.66353
Jx
2.88505
Jy
2.96849
Bic
0.66588
Cic
0.79589
Phi
2.1609
Sic
0.76993
Log D
1.446
Sc 0
11
Sc 1
11
Sc 2
14
Type
Other ingredients
Alog P
1.446
Chi 0
8.26758
Chi 1
5.21521
Chi 2
4.50122
In Ch I
InChI=1S/C9H8O2/c1-7(10)9(11)8-5-3-2-4-6-8/h2-6H,1H3
Mol Wt
148.161
Pmi X
28.3286
Energy
15.15
Sc 3 C
3
Sc 3 P
16
Smiles
CC(=O)C(=O)C1=CC=CC=C1
Zagreb
50
37 Flag
37
Chi 3 C
0.69245
Chi 3 P
3.44496
Chi V 0
6.20324
Chi V 1
3.31893
Chi V 2
2.25133
C Count
9
Kappa 1
9.0909
Kappa 2
4.13265
Kappa 3
2.5
Mol Log P
1.4583
N Count
0
O Count
2
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2v2
Alog P Mr
41.806
Chi 3 Ch
0
Dipole X
-1.90377
Dipole Y
-2.44817
Dipole Z
-7e-05
Iac Mean
1.37796
In Ch Ikey
BVQVLAIMHVDZEL-UHFFFAOYSA-N
Is Chiral
0
Ob Score
35.9335396835.9335435.934
Suppress
0
Tcm Name
麻黄根
Admet Bbb
-0.255
Chi V 3 C
0.23642
Chi V 3 P
1.35573
Es Sum D O
21.589
Es Sum T N
0
E Adj Equ
94.4347
E Adj Mag
134.606
Hba Count
2
Hbd Count
0
Iac Total
26.1813
Jurs Rasa
0.73566
Jurs Rncg
0.33687
Jurs Rncs
12.1999
Jurs Rpcg
0.49979
Jurs Rpcs
4.22497
Jurs Rpsa
0.26433
Jurs Sasa
305.987
Jurs Tasa
225.102
Jurs Tpsa
80.8842
Num Atoms
11
Num Bonds
11
Num Rings
1
Shadow Xy
45.6148
Shadow Xz
27.9233
Shadow Yz
16.7005
Shadow Nu
2.96436
Tcm Name2
Ephedra sinica Stapf
V Adj Equ
82.7686
V Adj Mag
98.1075
Mol2 Path
/TCM_database/14.收涩药(17-17)/1.固表止汗(3-3)/麻黄根/Ephedra sinica Stapf/structure/1-phenylpropane-1,2-dione.mol2
Chi V 3 Ch
0
Dipole Mag
3.10126
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
0
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
7.6646
Kappa 2 Am
3.10125
Kappa 3 Am
1.73763
Num Hdonors
0
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
8.524
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.458
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.846
Es Sum S Ch3
1.273
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-139.334
Jurs Dpsa 3
33.3299
Jurs Fnsa 1
0.72767
Jurs Fnsa 2
-0.62812
Jurs Fnsa 3
-0.09694
Jurs Fpsa 1
0.27232
Jurs Fpsa 2
0.1241
Jurs Fpsa 3
0.01199
Jurs Pnsa 1
222.66
Jurs Pnsa 2
-192.194
Jurs Pnsa 3
-29.6602
Jurs Ppsa 1
83.3265
Jurs Ppsa 3
3.66969
Jurs Wnsa 1
68.131
Jurs Wnsa 2
-58.8087
Jurs Wnsa 3
-9.07563
Jurs Wpsa 1
25.4968
Jurs Wpsa 3
1.12287
Num Pi Bonds
0
Tcm Name En
Ephedra Root
Level1 Name
14.收涩药(17-17)
Level2 Name
1.固表止汗(3-3)
Admet Psa 2 D
34.601
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
0
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
2
Num H Donors
0
Admet Alog P98
1.446
Admet Ext Ppb
-1.8933
Drug Likeness
0.47
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
1
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
11
Rad Of Gyration
1.98183
Shadow Xyfrac
0.70112
Shadow Xzfrac
0.81481
Shadow Yzfrac
0.76094
Strain Energy
15.66
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
148.052
Molecular Sasa
317.895
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.0791
Shadow Ylength
6.45488
Shadow Zlength
3.40007
Level1 Name En
astringent medicinal
Level2 Name En
anhidrotic medicinal
Admet Bbb Level
2
Isomeric Smiles
CC(=O)C(=O)C1=CC=CC=C1
Molecular Savol
282.3
Molecule Weight
148.17
Num Atom Classes
9
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.39548
Admet Solubility
-2.026
Canonical Smiles
CC(=O)C(=O)C1=CC=CC=C1
Herb Alias Names
1-PHENYL-1,2-PROPANEDIONE1-Phenylpropane-1,2-dione579-07-7AcetylbenzoylAcetyl benzoyl1,2-Propanedione, 1-phenyl-PyruvophenoneMethylphenylglyoxalBenzoyl methyl ketone
Minimized Energy
-0.51
Molecular Volume
118.33
Molecular Weight
148.16 g/mol
Num Macro Chains
0
Molecular Formula
C9H8O2
Molecular Formula
C9H8O2
Num Rotatable Bonds
2
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
11
Num Explicit Bonds
11
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
2
Molecular Polar Sasa
70.3297
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-2.198
Admet Ext Hepatotoxic
-3.88496
Admet Unknown Alog P98
0
Molecular Surface Area
162.5
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
2
Molecular Polar Surface Area
34.14
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.221
Admet Ext Ppb Applicability#Md
8.26198
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
9.83152
Admet Ext Ppb Applicability#Mdpvalue
0.999932
Molecular Fractional Polar Surface Area
0.21
Admet Ext Hepatotoxic Applicability#Md
7.63176
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.148376
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.956728