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Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Target: 6Links: 18
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 13202
- Core Entity Id
- 17842
- Source Entity Count
- 1
- Preferred Name
- Butal
- Name En
- Pubchem Id
- 261
- Smiles Canonical
- CCCC=O
- Molecular Formula
- C4H8O
- Molecular Weight
- 72.1070
- Inchikey
- ZTQSAGDEMFDKMZ-UHFFFAOYSA-N
- Inchi
- InChI=1S/C4H8O/c1-2-3-4-5/h4H,2-3H2,1H3
- Isomeric Smiles
- CCCC=O
- Cas Id
- 123-72-8
- Ob Score
- 68.6578
- Mol Logp
- 0.9854
- Num H Donors
- 0
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.4440
- Polar Surface Area
- 17.0700
- Molecular Volume
- 70.3100
- Alogp
- 0.9400
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Butal
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Butal
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Butal
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Butal
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Butanal
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Butanal
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Butanal
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
1-butanal
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-butanal
Role
alias
Source
HERB_v2
Preferred
No
Name
123-72-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
123-72-8
Role
alias
Source
HERB_v2
Preferred
No
Name
Butaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
Butaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
Butanaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
Butanaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
Butylaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
Butylaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
Butyral
Role
alias
Source
HERB_v2
Preferred
No
Name
Butyral
Role
alias
Source
itcmdb_public
Preferred
No
Name
Butyric aldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
Butyric aldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
butanal
Role
alias
Source
HERB_v2
Preferred
No
Name
butanal
Role
alias
Source
itcmdb_public
Preferred
No
Name
butyraldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
butyraldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
n-butyraldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
n-butyraldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
当归
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Angelica sinensis
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
13.补虚药(60-62)
Role
level1_name
Source
TCMBank
Preferred
No
Name
tonifying and replenishing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
3.补血药 (6-7)
Role
level2_name
Source
TCMBank
Preferred
No
Name
blood-tonifying medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
N-Butylaldehyde
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
n-Butylaldehyde
Role
preferred
Source
TCMBank
Preferred
Yes
Name
生姜;黄蒿
Role
TCM_name
Source
TCMBank
Preferred
No
Name
SHENG JIANG;HUANG HAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Fresh Common Ginger ;Virgate Wormwood
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Butanal1-butanal123-72-8ButaldehydeButanaldehydeButylaldehydeButyralButyric aldehydebutyraldehyden-butyraldehyde当归Angelica sinensis13.补虚药(60-62)tonifying and replenishing medicinal3.补血药 (6-7)blood-tonifying medicinalN-Butylaldehyde生姜;黄蒿SHENG JIANG;HUANG HAOFresh Common Ginger ;Virgate Wormwood
Cross References
Trusted external identifiers retained for this final record.
Cas
123-72-8
Herb
HBIN019062HBIN019064HBIN036432HBIN036439
Npass
NPC169980NPC37479
Tcmid
24170251472787
Tcmsp
MOL004734
Sym Map
SMIT02438SMIT06594SMIT14527SMIT18543
Tcm Id
2415
Pub Chem
261
Tcmbank
TCMBANKIN060795TCMBANKIN035578TCMBANKIN055285
Etcm Ingredient
butyraldehyde
Itcmdb Generated
ITX-INGREDIENT-705017A076EEITX-INGREDIENT-37EE020B56B5ITX-INGREDIENT-63D4422E9C04ITX-INGREDIENT-94A7DAAB0593
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.32192
Jx
2.334
Jy
2.42379
Bic
0.99999
Cic
0
Phi
3.42778
Sic
0.99999
Log D
0.94
Sc 0
5
Sc 1
4
Sc 2
3
Type
Other ingredients
Alog P
0.94
Chi 0
4.12132
Chi 1
2.41421
Chi 2
1.35355
In Ch I
InChI=1S/C4H8O/c1-2-3-4-5/h4H,2-3H2,1H3
Mol Wt
72.107
Pmi X
1.55086
Cas Id
123-72-8
Energy
1
Sc 3 C
0
Sc 3 P
2
Smiles
CCCC=O
Zagreb
14
37 Flag
37
Chi 3 C
0
Chi 3 P
0.7071
Chi V 0
3.39981
Chi V 1
1.85105
Chi V 2
0.95534
C Count
4
Kappa 1
5
Kappa 2
4
Kappa 3
4
Mol Log P
0.9854
N Count
0
O Count
1
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
20.946
Chi 3 Ch
0
Dipole X
0.05211
Dipole Y
0.44149
Dipole Z
-0.00051
Iac Mean
1.2389
In Ch Ikey
ZTQSAGDEMFDKMZ-UHFFFAOYSA-N
Is Chiral
0
Ob Score
68.65781868.6578184668.658
Suppress
0
Tcm Name
当归
Admet Bbb
-0.137
Chi V 3 C
0
Chi V 3 P
0.40652
Es Sum D O
9.404
Es Sum T N
0
E Adj Equ
15.2709
E Adj Mag
15.5098
Hba Count
1
Hbd Count
0
Iac Total
16.1057
Jurs Rasa
0.75735
Jurs Rncg
0.726
Jurs Rncs
38.4276
Jurs Rpcg
0.97756
Jurs Rpcs
33.0549
Jurs Rpsa
0.24264
Jurs Sasa
218.134
Jurs Tasa
165.204
Jurs Tpsa
52.9302
Num Atoms
5
Num Bonds
4
Num Rings
0
Shadow Xy
24.7118
Shadow Xz
21.7813
Shadow Yz
10.8271
Shadow Nu
2.38038
Tcm Name2
SHENG JIANG;HUANG HAO
V Adj Equ
22.6095
V Adj Mag
24
Mol2 Path
/TCM_database/13.补虚药(60-62)/3.补血药 (6-7)/当归/structure/3D/butyraldehyde.mol2
Reference
2
Chi V 3 Ch
0
Dipole Mag
0.44456
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
4.67
Kappa 2 Am
3.67
Kappa 3 Am
3.67
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
0.93
Es Sum Dss C
0
Es Sum S Ch3
1.98
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-92.0575
Jurs Dpsa 3
26.2894
Jurs Fnsa 1
0.71101
Jurs Fnsa 2
-0.29711
Jurs Fnsa 3
-0.10163
Jurs Fpsa 1
0.28898
Jurs Fpsa 2
0.03532
Jurs Fpsa 3
0.01889
Jurs Pnsa 1
155.096
Jurs Pnsa 2
-64.8077
Jurs Pnsa 3
-22.1688
Jurs Ppsa 1
63.0383
Jurs Ppsa 3
4.12065
Jurs Wnsa 1
33.8317
Jurs Wnsa 2
-14.1368
Jurs Wnsa 3
-4.83577
Jurs Wpsa 1
13.7508
Jurs Wpsa 3
0.89885
Num Pi Bonds
0
Tcm Name En
Angelica sinensis
Level1 Name
13.补虚药(60-62)
Level2 Name
3.补血药 (6-7)
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
1.684
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
0.94
Admet Ext Ppb
-4.72723
Drug Likeness
0.444
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
8
Num Ring Bonds
0
Organic Count
5
Rad Of Gyration
1.68078
Shadow Xyfrac
0.69733
Shadow Xzfrac
0.79132
Shadow Yzfrac
0.72727
Strain Energy
1.1
Es Count Ss Ch2
2
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
72.0575
Molecular Sasa
245.714
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
8.09444
Shadow Ylength
4.37798
Shadow Zlength
3.40048
Level1 Name En
tonifying and replenishing medicinal
Level2 Name En
blood-tonifying medicinal
Admet Bbb Level
2
Isomeric Smiles
CCCC=O
Molecular Savol
214.035
Molecule Weight
72.12
Num Atom Classes
5
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.83995
Admet Solubility
-0.844
Canonical Smiles
CCCC=O
Herb Alias Names
butyraldehydebutanal123-72-8n-butyraldehydeButyral1-butanalButyric aldehydeButaldehydeButanaldehydeButylaldehyde
Minimized Energy
-0.1
Molecular Weight
72.060
Molecular Volume
70.31
Molecular Weight
72.11 g/mol
Molecule Formula
C4H8O
Num Macro Chains
0
Molecular Formula
C4H8O
Molecular Formula
C4H8O
Molecular Formula
C4H8O
Num Rotatable Bonds
2
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
5
Num Explicit Bonds
4
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
0
Num Rotatable Bonds
2
Molecular Polar Sasa
43.4905
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-0.655
Admet Ext Hepatotoxic
-5.88392
Admet Unknown Alog P98
0
Molecular Surface Area
100.12
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
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
0.176
Admet Ext Ppb Applicability#Md
6.97046
Fda Maximum Daily Dose (Fdamdd)
0.020
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
8.95622
Admet Ext Ppb Applicability#Mdpvalue
1
Molecular Fractional Polar Surface Area
0.17
Admet Ext Hepatotoxic Applicability#Md
5.9128
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.407325
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.999991
Quantitative Estimate Of Drug Likeness（Qed）
0.444