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Herb: 7Ingredient: 1Target: 12Links: 19
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 13205
- Core Entity Id
- 17846
- Source Entity Count
- 1
- Preferred Name
- Biacetyl
- Name En
- Pubchem Id
- 650
- Smiles Canonical
- CC(=O)C(=O)C
- Molecular Formula
- C4H6O2
- Molecular Weight
- 86.0900
- Inchikey
- QSJXEFYPDANLFS-UHFFFAOYSA-N
- Inchi
- InChI=1S/C4H6O2/c1-3(5)4(2)6/h1-2H3
- Isomeric Smiles
- CC(=O)C(=O)C
- Cas Id
- 625-34-3
- Ob Score
- 46.2920
- Mol Logp
- 0.1644
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.4260
- Polar Surface Area
- 34.1400
- Molecular Volume
- 75.4500
- Alogp
- -0.2280
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Biacetyl
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Biacetyl
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Biacetyl
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Biacetyl
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Butanedione
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Butanedione
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Butanedione
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
11038_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
151677-70-2
Role
alias
Source
TCMBank
Preferred
No
Name
2,3-Butadione
Role
alias
Source
TCMBank
Preferred
No
Name
2,3-Butanedione
Role
alias
Source
TCMBank
Preferred
No
Name
2,3-Butanedione (8CI,9CI)
Role
alias
Source
TCMBank
Preferred
No
Name
2,3-butandione
Role
alias
Source
TCMBank
Preferred
No
Name
2,3-butanedione
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,3-butanedione
Role
alias
Source
HERB_v2
Preferred
No
Name
2,3-diketobutane
Role
alias
Source
HERB_v2
Preferred
No
Name
2,3-diketobutane
Role
alias
Source
TCMBank
Preferred
No
Name
2,3-diketobutane
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,3-dioxobutane
Role
alias
Source
TCMBank
Preferred
No
Name
31530_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
4-01-00-03644 (Beilstein Handbook Reference)
Role
alias
Source
TCMBank
Preferred
No
Name
431-03-8
Role
alias
Source
HERB_v2
Preferred
No
Name
431-03-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
431-03-8
Role
alias
Source
TCMBank
Preferred
No
Name
625-34-3
Role
alias
Source
TCMBank
Preferred
No
Name
AI3-03313
Role
alias
Source
TCMBank
Preferred
No
Name
Acetoacetaldehyde
Role
alias
Source
TCMBank
Preferred
No
Name
B85307_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
BRN 0605398
Role
alias
Source
TCMBank
Preferred
No
Name
Butanal, 3-oxo-
Role
alias
Source
TCMBank
Preferred
No
Name
Butane-2,3-dione
Role
alias
Source
TCMBank
Preferred
No
Name
Butane-2,3-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
Butane-2,3-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
Butanedione
Role
alias
Source
itcmdb_public
Preferred
No
Name
Butanedione
Role
alias
Source
HERB_v2
Preferred
No
Name
Butanedione
Role
alias
Source
TCMBank
Preferred
No
Name
Butanedione [UN2346] [Flammable liquid]
Role
alias
Source
TCMBank
Preferred
No
Name
C00741
Role
alias
Source
TCMBank
Preferred
No
Name
CCRIS 827
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:16583
Role
alias
Source
TCMBank
Preferred
No
Name
Diacetyl (natural)
Role
alias
Source
TCMBank
Preferred
No
Name
Dimethyl glyoxal
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 207-069-8
Role
alias
Source
TCMBank
Preferred
No
Name
EU-0100387
Role
alias
Source
TCMBank
Preferred
No
Name
FEMA No. 2370
Role
alias
Source
TCMBank
Preferred
No
Name
Glyoxal, dimethyl-
Role
alias
Source
TCMBank
Preferred
No
Name
HSDB 297
Role
alias
Source
TCMBank
Preferred
No
Name
InChI=1/C4H6O2/c1-3(5)4(2)6/h1-2H
Role
alias
Source
TCMBank
Preferred
No
Name
LS-116
Role
alias
Source
TCMBank
Preferred
No
Name
Lopac-D-3634
Role
alias
Source
TCMBank
Preferred
No
Name
Lopac0_000387
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00015336-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00090746-01
Role
alias
Source
TCMBank
Preferred
No
Name
NSC8750
Role
alias
Source
TCMBank
Preferred
No
Name
SGCUT00113
Role
alias
Source
TCMBank
Preferred
No
Name
UN2346
Role
alias
Source
TCMBank
Preferred
No
Name
W237000_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
W237035_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
WLN: 1VV1
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC01532732
Role
alias
Source
TCMBank
Preferred
No
Name
biacetyl
Role
alias
Source
HERB_v2
Preferred
No
Name
biacetyl
Role
alias
Source
TCMBank
Preferred
No
Name
biacetyl
Role
alias
Source
itcmdb_public
Preferred
No
Name
butadione
Role
alias
Source
TCMBank
Preferred
No
Name
diacetyl
Role
alias
Source
HERB_v2
Preferred
No
Name
diacetyl
Role
alias
Source
TCMBank
Preferred
No
Name
diacetyl
Role
alias
Source
itcmdb_public
Preferred
No
Name
dimethyl diketone
Role
alias
Source
HERB_v2
Preferred
No
Name
dimethyl diketone
Role
alias
Source
TCMBank
Preferred
No
Name
dimethyl diketone
Role
alias
Source
itcmdb_public
Preferred
No
Name
dimethylglyoxal
Role
alias
Source
HERB_v2
Preferred
No
Name
dimethylglyoxal
Role
alias
Source
TCMBank
Preferred
No
Name
to_000005
Role
alias
Source
TCMBank
Preferred
No
Name
花椒
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Zanthoxylum schinifolium
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Pricklyash peel
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
17.温里药(11-13)
Role
level1_name
Source
TCMBank
Preferred
No
Name
interior-warming medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Butanedione11038_FLUKA151677-70-22,3-Butadione2,3-Butanedione2,3-Butanedione (8CI,9CI)2,3-butandione2,3-diketobutane2,3-dioxobutane31530_FLUKA4-01-00-03644 (Beilstein Handbook Reference)431-03-8625-34-3AI3-03313AcetoacetaldehydeB85307_ALDRICHBRN 0605398Butanal, 3-oxo-Butane-2,3-dioneButanedione [UN2346] [Flammable liquid]C00741CCRIS 827CHEBI:16583Diacetyl (natural)Dimethyl glyoxalEINECS 207-069-8EU-0100387FEMA No. 2370Glyoxal, dimethyl-HSDB 297InChI=1/C4H6O2/c1-3(5)4(2)6/h1-2HLS-116Lopac-D-3634Lopac0_000387NCGC00015336-01NCGC00090746-01NSC8750SGCUT00113UN2346W237000_ALDRICHW237035_ALDRICHWLN: 1VV1ZINC01532732butadionediacetyldimethyl diketonedimethylglyoxalto_000005花椒Zanthoxylum schinifoliumPricklyash peel17.温里药(11-13)interior-warming medicinal
Cross References
Trusted external identifiers retained for this final record.
Cas
625-34-3
Herb
HBIN003950HBIN018392HBIN019071HBIN023549
Npass
NPC171188NPC60250
Tcmid
26818334184032340324
Tcmsp
MOL008663
Sym Map
SMIT09906
Pub Chem
650
Tcmbank
TCMBANKIN058908TCMBANKIN027913
Itcmdb Generated
ITX-INGREDIENT-4287F0BF70B3
Attributes
Merged source attributes and domain-specific metadata.
Ic
1.58496
Jx
3.39152
Jy
3.62515
Bic
0.56457
Cic
0.99999
Phi
1.51108
Sic
0.61314
Log D
-0.228
Sc 0
6
Sc 1
5
Sc 2
6
Type
Other ingredients
Alog P
-0.228
Chi 0
5.1547
Chi 1
2.64273
Chi 2
2.48803
In Ch I
InChI=1S/C4H6O2/c1-3(5)4(2)6/h1-2H3
Mol Wt
86.08999999999999
Pmi X
14.0946
Cas Id
625-34-3
Energy
1.96
Sc 3 C
2
Sc 3 P
4
Smiles
CC(=O)C(=O)C
Zagreb
22
37 Flag
37
Chi 3 C
0.66666
Chi 3 P
1.33333
Chi V 0
3.81649
Chi V 1
1.65824
Chi V 2
1.11237
C Count
4
Kappa 1
6
Kappa 2
2.22222
Kappa 3
3
Mol Log P
0.1644
N Count
0
O Count
2
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
21.54
Chi 3 Ch
0
Dipole X
-0.00012
Dipole Y
0
Dipole Z
0
Iac Mean
1.45914
In Ch Ikey
QSJXEFYPDANLFS-UHFFFAOYSA-N
Is Chiral
0
Ob Score
46.29246.29243246.29243229
Suppress
0
Tcm Name
花椒
Admet Bbb
-0.772
Chi V 3 C
0.20412
Chi V 3 P
0.49579
Es Sum D O
19.587
Es Sum T N
0
E Adj Equ
24.9711
E Adj Mag
43.0196
Hba Count
2
Hbd Count
0
Iac Total
17.5098
Jurs Rasa
0.61885
Jurs Rncg
0.5
Jurs Rncs
21.4292
Jurs Rpcg
0.49447
Jurs Rpcs
3.94111
Jurs Rpsa
0.38114
Jurs Sasa
227.142
Jurs Tasa
140.568
Jurs Tpsa
86.5741
Num Atoms
6
Num Bonds
5
Num Rings
0
Shadow Xy
27.4316
Shadow Xz
18.0306
Shadow Yz
14.4171
Shadow Nu
2.01331
Tcm Name2
Zanthoxylum schinifolium
V Adj Equ
30.6866
V Adj Mag
33.2193
Mol2 Path
/TCM_database/17.温里药(11-13)/花椒/Zanthoxylum schinifolium/structure/diacetyl.mol2
Chi V 3 Ch
0
Dipole Mag
0.00011
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
5.34
Kappa 2 Am
1.69785
Kappa 3 Am
2.34
Num Hdonors
0
Num Chains
3
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
0
Num Rings7
0
Num Rings8
0
Es Count D O
2
Es Count T N
0
Es Sum Aa Ch
0
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.76
Es Sum S Ch3
2.504
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
53.9942
Jurs Dpsa 3
28.3967
Jurs Fnsa 1
0.38114
Jurs Fnsa 2
-0.22199
Jurs Fnsa 3
-0.111
Jurs Fpsa 1
0.61885
Jurs Fpsa 2
0.24344
Jurs Fpsa 3
0.01402
Jurs Pnsa 1
86.5741
Jurs Pnsa 2
-50.4215
Jurs Pnsa 3
-25.2107
Jurs Ppsa 1
140.568
Jurs Ppsa 3
3.18599
Jurs Wnsa 1
19.6646
Jurs Wnsa 2
-11.4529
Jurs Wnsa 3
-5.72643
Jurs Wpsa 1
31.929
Jurs Wpsa 3
0.72367
Num Pi Bonds
0
Tcm Name En
Pricklyash peel
Level1 Name
17.温里药(11-13)
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
-0.228
Admet Ext Ppb
-3.31834
Drug Likeness
0.426
Es Count Aa Ch
0
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
0
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
2
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
0
Organic Count
6
Rad Of Gyration
1.48822
Shadow Xyfrac
0.70246
Shadow Xzfrac
0.7746
Shadow Yzfrac
0.74329
Strain Energy
2.2
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
86.0368
Molecular Sasa
238.772
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
6.84575
Shadow Ylength
5.70434
Shadow Zlength
3.40023
Level1 Name En
interior-warming medicinal
Admet Bbb Level
3
Isomeric Smiles
CC(=O)C(=O)C
Molecular Savol
210.045
Molecule Weight
86.1
Num Atom Classes
3
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.30328
Admet Solubility
-0.094
Canonical Smiles
CC(=O)C(=O)C
Herb Alias Names
2,3-butanedionediacetylButane-2,3-dione431-03-8Butanedionedimethylglyoxaldimethyl diketone2,3-diketobutaneDimethyl glyoxal
Minimized Energy
-0.24
Molecular Volume
75.45
Molecular Weight
86.09 g/mol
Num Macro Chains
0
Molecular Formula
CH3COCOCH3
Molecular Formula
C4H6O2
Num Rotatable Bonds
1
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
6
Num Explicit Bonds
5
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
0
Num Rotatable Bonds
1
Molecular Polar Sasa
70.3297
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-0.58
Admet Ext Hepatotoxic
-2.62088
Admet Unknown Alog P98
0
Molecular Surface Area
110.89
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
1
Admet Solubility Level
4
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
2
Molecular Polar Surface Area
34.14
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.294
Admet Ext Ppb Applicability#Md
7.29901
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
8.32604
Admet Ext Ppb Applicability#Mdpvalue
1
Molecular Fractional Polar Surface Area
0.307
Admet Ext Hepatotoxic Applicability#Md
5.55888
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.655217
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.999999