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Herb: 4Ingredient: 1Target: 12Links: 16
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 30600
- Core Entity Id
- 37195
- Source Entity Count
- 1
- Preferred Name
- Propionaldehyde
- Name En
- Pubchem Id
- 527
- Smiles Canonical
- CCC=O
- Molecular Formula
- C3H6O
- Molecular Weight
- 58.0800
- Inchikey
- NBBJYMSMWIIQGU-UHFFFAOYSA-N
- Inchi
- InChI=1S/C3H6O/c1-2-3-4/h3H,2H2,1H3
- Isomeric Smiles
- CCC=O
- Cas Id
- Ob Score
- Mol Logp
- 0.5953
- Num H Donors
- 0
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.4030
- Polar Surface Area
- 17.0700
- Molecular Volume
- 54.8700
- Alogp
- 0.4840
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Propionaldehyde
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Propionaldehyde
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Propionaldehyde
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Propionaldehyde
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Propionaldehyde
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
生姜
Role
TCM_name
Source
TCMBank
Preferred
No
Name
SHENG JIANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Fresh Common Ginger
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
123-38-6
Role
alias
Source
HERB_v2
Preferred
No
Name
123-38-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methylacetaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
Methylacetaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
Propaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
Propaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
Propanaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
Propanaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
Propional
Role
alias
Source
HERB_v2
Preferred
No
Name
Propional
Role
alias
Source
itcmdb_public
Preferred
No
Name
Propionic aldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
Propionic aldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
Propylaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
Propylaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
n-Propanal
Role
alias
Source
itcmdb_public
Preferred
No
Name
n-Propanal
Role
alias
Source
HERB_v2
Preferred
No
Name
propanal
Role
alias
Source
HERB_v2
Preferred
No
Name
propanal
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
生姜SHENG JIANGFresh Common Ginger123-38-6MethylacetaldehydePropaldehydePropanaldehydePropionalPropionic aldehydePropylaldehyden-Propanalpropanal
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN040840HBIN040821
Npass
NPC1502
Tcmid
1791633163
Sym Map
SMIT17326
Pub Chem
527
Tcmbank
TCMBANKIN054936TCMBANKIN060721
Etcm Ingredient
Propionaldehyde
Itcmdb Generated
ITX-INGREDIENT-558B38D67576ITX-INGREDIENT-EEF44CC8E2EE
Attributes
Merged source attributes and domain-specific metadata.
Ic
2
Jx
2.20456
Jy
2.32692
Bic
1
Cic
0
Phi
2.44972
Sic
1
Log D
0.484
Sc 0
4
Sc 1
3
Sc 2
2
Type
Other ingredients
Alog P
0.484
Chi 0
3.41421
Chi 1
1.91421
Chi 2
1
In Ch I
InChI=1S/C3H6O/c1-2-3-4/h3H,2H2,1H3
Mol Wt
58.08
Pmi X
1.06399
Energy
1.07
Sc 3 C
0
Sc 3 P
1
Smiles
C([H])([H])([H])C([H])([H])C([H])=O
Zagreb
10
Chi 3 C
0
Chi 3 P
0.5
Chi V 0
2.6927
Chi V 1
1.35105
Chi V 2
0.57491
Kappa 1
4
Kappa 2
3
Kappa 3
4
Mol Log P
0.5952999999999999
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
16.345
Chi 3 Ch
0
Dipole X
-0.44751
Dipole Y
-0.39118
Dipole Z
0.00019
Iac Mean
1.29546
In Ch Ikey
NBBJYMSMWIIQGU-UHFFFAOYSA-N
Is Chiral
0
Suppress
0
Tcm Name
生姜
Admet Bbb
-0.278
Chi V 3 C
0
Chi V 3 P
0.16666
Es Sum D O
9.173
Es Sum T N
0
E Adj Equ
8.91968
E Adj Mag
8
Hba Count
1
Hbd Count
0
Iac Total
12.9546
Jurs Rasa
0.72416
Jurs Rncg
0.83784
Jurs Rncs
44.7063
Jurs Rpcg
0.99867
Jurs Rpcs
34.0102
Jurs Rpsa
0.27583
Jurs Sasa
193.444
Jurs Tasa
140.085
Jurs Tpsa
53.3588
Num Atoms
4
Num Bonds
3
Num Rings
0
Shadow Xy
20.1956
Shadow Xz
17.9163
Shadow Yz
10.8024
Shadow Nu
2.01724
Tcm Name2
SHENG JIANG
V Adj Equ
15.2709
V Adj Mag
15.5098
Mol2 Path
/TCM_database/2003_3d_all/7048.mol2
Reference
2
Chi V 3 Ch
0
Dipole Mag
0.59436
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
3.67
Kappa 2 Am
2.67
Kappa 3 Am
4.16253
Num Hdonors
0
Num Chains
1
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
0
Num Rings7
0
Num Rings8
0
Es Count D O
1
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
0.875
Es Sum Dss C
0
Es Sum S Ch3
1.812
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-50.9435
Jurs Dpsa 3
24.2957
Jurs Fnsa 1
0.63167
Jurs Fnsa 2
-0.22873
Jurs Fnsa 3
-0.10458
Jurs Fpsa 1
0.36832
Jurs Fpsa 2
0.04397
Jurs Fpsa 3
0.02102
Jurs Pnsa 1
122.194
Jurs Pnsa 2
-44.2454
Jurs Pnsa 3
-20.2295
Jurs Ppsa 1
71.2502
Jurs Ppsa 3
4.0662
Jurs Wnsa 1
23.6376
Jurs Wnsa 2
-8.55901
Jurs Wnsa 3
-3.91328
Jurs Wpsa 1
13.7829
Jurs Wpsa 3
0.78658
Num Pi Bonds
0
Tcm Name En
Fresh Common Ginger
Admet Psa 2 D
17.3
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
0.638
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
1
Num H Donors
0
Admet Alog P98
0.484
Admet Ext Ppb
-4.1238
Drug Likeness
0.403
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
1
Es Count Dss C
0
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
1
Num Fragments
1
Num Hydrogens
6
Num Ring Bonds
0
Organic Count
4
Rad Of Gyration
1.31381
Shadow Xyfrac
0.67402
Shadow Xzfrac
0.76825
Shadow Yzfrac
0.72727
Strain Energy
1.1
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
58.0419
Molecular Sasa
220.934
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
6.85884
Shadow Ylength
4.36846
Shadow Zlength
3.4001
Admet Bbb Level
2
Isomeric Smiles
CCC=O
Molecular Savol
193.524
Num Atom Classes
4
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.91486
Admet Solubility
-0.456
Canonical Smiles
CCC=O
Herb Alias Names
propanal123-38-6PropanaldehydePropaldehydeMethylacetaldehyden-PropanalPropylaldehydePropionalPropionic aldehyde
Minimized Energy
-0.03
Molecular Weight
58.040
Molecular Volume
54.87
Molecular Weight
58.0791
Num Macro Chains
0
Molecular Formula
C3H6O
Molecular Formula
C3H6O
Molecular Formula
C3H6O
Num Rotatable Bonds
1
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
4
Num Explicit Bonds
3
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
0
Num Rotatable Bonds
1
Molecular Polar Sasa
43.4905
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-0.202
Admet Ext Hepatotoxic
-3.5349
Admet Unknown Alog P98
0
Molecular Surface Area
82.7
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
1
Molecular Polar Surface Area
17.07
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.196
Admet Ext Ppb Applicability#Md
6.91456
Fda Maximum Daily Dose (Fdamdd)
0.018
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
8.28533
Admet Ext Ppb Applicability#Mdpvalue
1
Molecular Fractional Polar Surface Area
0.206
Admet Ext Hepatotoxic Applicability#Md
5.18799
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.670758
Admet Ext Hepatotoxic Applicability#Mdpvalue
1
Quantitative Estimate Of Drug Likeness（Qed）
0.403