Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Reference: 2Target: 12Links: 26
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 18684
- Core Entity Id
- 23945
- Source Entity Count
- 1
- Preferred Name
- Acetaldehyde
- Name En
- Pubchem Id
- 177
- Smiles Canonical
- CC=O
- Molecular Formula
- C2H4O
- Molecular Weight
- 44.0530
- Inchikey
- IKHGUXGNUITLKF-UHFFFAOYSA-N
- Inchi
- InChI=1S/C2H4O/c1-2-3/h2H,1H3
- Isomeric Smiles
- CC=O
- Cas Id
- 75-07-0
- Ob Score
- 42.2460
- Mol Logp
- 0.2052
- Num H Donors
- 0
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.3550
- Polar Surface Area
- 17.0700
- Molecular Volume
- 40.1300
- Alogp
- -0.1830
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Acetaldehyde
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Acetaldehyde
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Acetaldehyde
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Acetaldehyde
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Acetaldehyde
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Ethyl Aldehyde
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Ethyl aldehyde
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Ethyl aldehyde
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Ethyl aldehyde
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
acetaldehyde
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
海韭菜;牛蒡根
Role
TCM_name
Source
TCMBank
Preferred
No
Name
花椒
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HAI JIU CAI;NIU BANG GEN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Zanthoxylum bungeanum
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Pricklyash peel
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Shore Podgrass;Great Burdock Root
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
75-07-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
75-07-0
Role
alias
Source
HERB_v2
Preferred
No
Name
Acetaldehyd
Role
alias
Source
HERB_v2
Preferred
No
Name
Acetaldehyd
Role
alias
Source
itcmdb_public
Preferred
No
Name
Acetylaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
Acetylaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
Aldeide acetica
Role
alias
Source
HERB_v2
Preferred
No
Name
Aldeide acetica
Role
alias
Source
itcmdb_public
Preferred
No
Name
Octowy aldehyd
Role
alias
Source
itcmdb_public
Preferred
No
Name
Octowy aldehyd
Role
alias
Source
HERB_v2
Preferred
No
Name
acetaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
acetaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
acetic aldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
acetic aldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
aldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
aldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
ethanal
Role
alias
Source
itcmdb_public
Preferred
No
Name
ethanal
Role
alias
Source
HERB_v2
Preferred
No
Name
ethyl aldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
ethyl aldehyde
Role
alias
Source
HERB_v2
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.
Ethyl Aldehyde海韭菜;牛蒡根花椒HAI JIU CAI;NIU BANG GENZanthoxylum bungeanumPricklyash peelShore Podgrass;Great Burdock Root75-07-0AcetaldehydAcetylaldehydeAldeide aceticaOctowy aldehydacetic aldehydealdehydeethanal17.温里药(11-13)interior-warming medicinal
Cross References
Trusted external identifiers retained for this final record.
Cas
75-07-0
Hit
C0846
Herb
HBIN014388HBIN025875
Npass
NPC146289NPC268311
Tcmid
230617418
Tcmsp
MOL008680
Sym Map
SMIT09922SMIT15323
Tcm Id
7237
Pub Chem
177
Tcmbank
TCMBANKIN053679TCMBANKIN054757TCMBANKIN059452
Etcm Ingredient
acetaldehyde
Itcmdb Generated
ITX-INGREDIENT-6F166901C54BITX-INGREDIENT-8FECCFA8B9A8ITX-INGREDIENT-E7338F7C9FFDITX-INGREDIENT-E8A979930E3F
Attributes
Merged source attributes and domain-specific metadata.
Ic
1.58496
Jx
2.04654
Jy
2.23346
Bic
1
Cic
-0.00001
Phi
1.4863
Sic
1
Log D
-0.183
Sc 0
3
Sc 1
2
Sc 2
1
Type
Other ingredients
Alog P
-0.183
Chi 0
2.7071
Chi 1
1.41421
Chi 2
0.7071
In Ch I
InChI=1S/C2H4O/c1-2-3/h2H,1H3
Mol Wt
44.053
Pmi X
0.660430.66048
Cas Id
75-07-0
Energy
1.091.1
Sc 3 C
0
Sc 3 P
0
Smiles
C([H])(=O)C([H])([H])[H]C([H])([H])([H])C(=O)[H]CC=O
Zagreb
6
37 Flag
37
Chi 3 C
0
Chi 3 P
0
Chi V 0
1.98559
Chi V 1
0.81305
Chi V 2
0.2357
C Count
2
Kappa 1
3
Kappa 2
2
Kappa 3
0
Mol Log P
0.2052
N Count
0
O Count
1
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
11.718
Chi 3 Ch
0
Dipole X
-0.79963-0.80003
Dipole Y
0.534760.53522
Dipole Z
-0.000730.0003
Iac Mean
1.37878
In Ch Ikey
IKHGUXGNUITLKF-UHFFFAOYSA-N
Is Chiral
0
Ob Score
42.24642.2464285342.246429
Suppress
0
Tcm Name
海韭菜;牛蒡根花椒
Chi V 3 C
0
Chi V 3 P
0
Es Sum D O
8.805
Es Sum T N
0
E Adj Equ
4
E Adj Mag
2
Hba Count
1
Hbd Count
0
Iac Total
9.65148
Jurs Rasa
0.68457
Jurs Rncg
0.97199
Jurs Rncs
50.4062
Jurs Rpcg
1
Jurs Rpcs
40.8179
Jurs Rpsa
0.31542
Jurs Sasa
164.41
Jurs Tasa
112.551
Jurs Tpsa
51.8587
Num Atoms
3
Num Bonds
2
Num Rings
0
Shadow Xy
15.398615.3997
Shadow Xz
14.189614.1899
Shadow Yz
9.900399.90046
Shadow Nu
1.645211.64532
Tcm Name2
HAI JIU CAI;NIU BANG GENZanthoxylum bungeanum
V Adj Equ
8.91968
V Adj Mag
8
Mol2 Path
/TCM_database/17.温里药(11-13)/花椒/Zanthoxylum bungeanum/structure/Acetaldehyde.mol2/TCM_database/2003_3d_all/2914.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
0.962210.9623
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
2.67
Kappa 2 Am
1.67
Kappa 3 Am
0
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
0.75
Es Sum Dss C
0
Es Sum S Ch3
1.444
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-82.7741
Jurs Dpsa 3
21.128
Jurs Fnsa 1
0.75173
Jurs Fnsa 2
-0.23487
Jurs Fnsa 3
-0.09961
Jurs Fpsa 1
0.24826
Jurs Fpsa 2
0.0289
Jurs Fpsa 3
0.0289
Jurs Pnsa 1
123.592
Jurs Pnsa 2
-38.6137
Jurs Pnsa 3
-16.3761
Jurs Ppsa 1
40.8179
Jurs Ppsa 3
4.75196
Jurs Wnsa 1
20.3197
Jurs Wnsa 2
-6.34848
Jurs Wnsa 3
-2.6924
Jurs Wpsa 1
6.71087
Jurs Wpsa 3
0.78127
Num Pi Bonds
0
Tcm Name En
Pricklyash peelShore Podgrass;Great Burdock Root
Level1 Name
17.温里药(11-13)
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
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
-0.183
Admet Ext Ppb
-4.49956
Drug Likeness
0.355
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
4
Num Ring Bonds
0
Organic Count
3
Rad Of Gyration
0.936660.93669
Shadow Xyfrac
0.68027
Shadow Xzfrac
0.74603
Shadow Yzfrac
0.71957
Strain Energy
1.091.1
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
44.0262
Molecular Sasa
196.154
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
5.593995.59412
Shadow Ylength
4.046474.04667
Shadow Zlength
3.43.40015
Level1 Name En
interior-warming medicinal
Admet Bbb Level
4
Isomeric Smiles
CC=O
Molecular Savol
173.012
Molecule Weight
44.06
Num Atom Classes
3
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.60471
Admet Solubility
0.118
Canonical Smiles
CC=O
Herb Alias Names
ethanal75-07-0acetic aldehydeethyl aldehydeAcetaldehydAcetylaldehydealdehydeAldeide aceticaOctowy aldehyd
Minimized Energy
0
Molecular Weight
44.030
Molecular Volume
40.13
Molecular Weight
44.05 g/mol44.0526
Molecule Formula
C2H4O
Num Macro Chains
0
Molecular Formula
C2H4O
Molecular Formula
C2H4O
Molecular Formula
C2H4O
Num Rotatable Bonds
0
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
3
Num Explicit Bonds
2
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
0
Num Rotatable Bonds
0
Molecular Polar Sasa
43.4905
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
0.168
Admet Ext Hepatotoxic
-2.75045
Admet Unknown Alog P98
0
Molecular Surface Area
65.38
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
2
Admet Solubility Level
5
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
0.221
Admet Ext Ppb Applicability#Md
7.35393
Fda Maximum Daily Dose (Fdamdd)
0.091
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
8.60478
Admet Ext Ppb Applicability#Mdpvalue
1
Molecular Fractional Polar Surface Area
0.261
Admet Ext Hepatotoxic Applicability#Md
5.46386
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.545136
Admet Ext Hepatotoxic Applicability#Mdpvalue
1
Quantitative Estimate Of Drug Likeness（Qed）
0.355