Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 4Ingredient: 1Target: 3Links: 7
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 13264
- Core Entity Id
- 17910
- Source Entity Count
- 1
- Preferred Name
- Butyric ether
- Name En
- Pubchem Id
- 7762
- Smiles Canonical
- CCCC(=O)OCC
- Molecular Formula
- C6H12O2
- Molecular Weight
- 116.1600
- Inchikey
- OBNCKNCVKJNDBV-UHFFFAOYSA-N
- Inchi
- InChI=1S/C6H12O2/c1-3-5-6(7)8-4-2/h3-5H2,1-2H3
- Isomeric Smiles
- CCCC(=O)OCC
- Cas Id
- 105-54-4
- Ob Score
- 54.2660
- Mol Logp
- 1.3496
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.5200
- Polar Surface Area
- 26.3000
- Molecular Volume
- 111.8100
- Alogp
- 1.4920
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Butyric Ether
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Butyric ether
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Butyric ether
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
105-54-4
Role
alias
Source
HERB_v2
Preferred
No
Name
105-54-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
Butanoic acid, ethyl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
Butanoic acid, ethyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
Butyric acid ethyl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
Butyric acid ethyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
Butyric ester
Role
alias
Source
HERB_v2
Preferred
No
Name
Butyric ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
ETHYL BUTYRATE
Role
alias
Source
itcmdb_public
Preferred
No
Name
ETHYL BUTYRATE
Role
alias
Source
HERB_v2
Preferred
No
Name
Ethyl butanoate
Role
alias
Source
HERB_v2
Preferred
No
Name
Ethyl butanoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ethyl n-butanoate
Role
alias
Source
HERB_v2
Preferred
No
Name
Ethyl n-butanoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ethyl n-butyrate
Role
alias
Source
HERB_v2
Preferred
No
Name
Ethyl n-butyrate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ethyl Butyrate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Ethyl butyrate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
酒
Role
TCM_name
Source
TCMBank
Preferred
No
Name
JIU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Wine
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
ethyl butyrate;Butyric ether
Role
preferred
Source
TCMBank
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
105-54-4Butanoic acid, ethyl esterButyric acid ethyl esterButyric esterETHYL BUTYRATEEthyl butanoateEthyl n-butanoateEthyl n-butyrate酒JIUWineethyl butyrate;Butyric ether
Cross References
Trusted external identifiers retained for this final record.
Cas
105-54-4
Herb
HBIN019156HBIN025896
Npass
NPC143211
Tcmid
7422
Tcmsp
MOL008705
Sym Map
SMIT09942SMIT23858
Tcm Id
4492
Pub Chem
7762
Tcmbank
TCMBANKIN055923TCMBANKIN060770
Etcm Ingredient
Ethyl butyrate
Itcmdb Generated
ITX-INGREDIENT-68CE68DE5754ITX-INGREDIENT-E5C4AA6CCF8CITX-INGREDIENT-FD6F8591E75D
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.25
Jx
2.87815
Jy
3.1129
Bic
0.75
Cic
0.75
Phi
4.55971
Sic
0.75
Log D
1.492
Sc 0
8
Sc 1
7
Sc 2
7
Type
Other ingredients
Alog P
1.492
Chi 0
6.40577
Chi 1
3.80806
Chi 2
2.68252
In Ch I
InChI=1S/C6H12O2/c1-3-5-6(7)8-4-2/h3-5H2,1-2H3
Mol Wt
116.16
Pmi X
8.22591
Cas Id
105-54-4
Energy
1.37
Sc 3 C
1
Sc 3 P
6
Smiles
C([H])([H])([H])C([H])([H])C([H])([H])C(=O)OC([H])([H])C([H])([H])[H]
Zagreb
28
Chi 3 C
0.28867
Chi 3 P
1.56294
Chi V 0
5.43781
Chi V 1
2.96469
Chi V 2
1.55502
Kappa 1
8
Kappa 2
5.14285
Kappa 3
5
Mol Log P
1.3496
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
31.388
Chi 3 Ch
0
Dipole X
0.00496
Dipole Y
-0.28339
Dipole Z
-0.00028
Iac Mean
1.29546
In Ch Ikey
OBNCKNCVKJNDBV-UHFFFAOYSA-N
Is Chiral
0
Ob Score
54.26654.26627358
Suppress
0
Tcm Name
酒
Admet Bbb
-0.108
Chi V 3 C
0.05892
Chi V 3 P
0.75944
Es Sum D O
10.42
Es Sum T N
0
E Adj Equ
42.2929
E Adj Mag
53.303
Hba Count
2
Hbd Count
0
Iac Total
25.9092
Jurs Rasa
0.78587
Jurs Rncg
0.43005
Jurs Rncs
7.92554
Jurs Rpcg
0.74995
Jurs Rpcs
6.8831
Jurs Rpsa
0.21412
Jurs Sasa
283.054
Jurs Tasa
222.446
Jurs Tpsa
60.6081
Num Atoms
8
Num Bonds
7
Num Rings
0
Shadow Xy
37.7394
Shadow Xz
29.8836
Shadow Yz
12.9031
Shadow Nu
3.18253
Tcm Name2
JIU
V Adj Equ
48.5042
V Adj Mag
53.303
Mol2 Path
/TCM_database/2003_3d_all/2917.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
0.28342
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
4.643
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
7.63
Kappa 2 Am
4.78082
Kappa 3 Am
4.63
Num Hdonors
0
Num Chains
2
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
Es Sum Dss C
-0.088
Es Sum S Ch3
3.768
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-151.18
Jurs Dpsa 3
28.0605
Jurs Fnsa 1
0.76705
Jurs Fnsa 2
-0.56414
Jurs Fnsa 3
-0.08203
Jurs Fpsa 1
0.23294
Jurs Fpsa 2
0.08099
Jurs Fpsa 3
0.01711
Jurs Pnsa 1
217.117
Jurs Pnsa 2
-159.681
Jurs Pnsa 3
-23.2168
Jurs Ppsa 1
65.9367
Jurs Ppsa 3
4.84374
Jurs Wnsa 1
61.4558
Jurs Wnsa 2
-45.1983
Jurs Wnsa 3
-6.5716
Jurs Wpsa 1
18.6636
Jurs Wpsa 3
1.37103
Num Pi Bonds
0
Tcm Name En
Wine
Admet Psa 2 D
26.23
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
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
1.922
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
1.492
Admet Ext Ppb
-2.27666
Drug Likeness
0.52
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
1
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
12
Num Ring Bonds
0
Organic Count
8
Rad Of Gyration
2.44621
Shadow Xyfrac
0.67552
Shadow Xzfrac
0.81212
Shadow Yzfrac
0.73504
Strain Energy
2.02
Es Count Ss Ch2
3
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
116.084
Molecular Sasa
304.427
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.8216
Shadow Ylength
5.16251
Shadow Zlength
3.40031
Admet Bbb Level
2
Isomeric Smiles
CCCC(=O)OCC
Molecular Savol
262.487
Molecule Weight
116.18
Num Atom Classes
8
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-5.75755
Admet Solubility
-1.423
Canonical Smiles
CCCC(=O)OCC
Herb Alias Names
ETHYL BUTYRATEEthyl butanoate105-54-4Butyric acid ethyl esterEthyl n-butyrateButanoic acid, ethyl esterEthyl n-butanoateButyric esterButanoic acid ethyl ester
Minimized Energy
-0.65
Molecular Weight
116.080
Molecular Volume
111.81
Molecular Weight
116.158
Num Macro Chains
0
Molecular Formula
C6H12O2
Molecular Formula
C6H12O2
Molecular Formula
C6H12O2
Num Rotatable Bonds
3
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
8
Num Explicit Bonds
7
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
0
Num Rotatable Bonds
4
Molecular Polar Sasa
49.5212
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-1.056
Admet Ext Hepatotoxic
-12.7688
Admet Unknown Alog P98
0
Molecular Surface Area
151.57
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
2
Molecular Polar Surface Area
26.3
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.162
Admet Ext Ppb Applicability#Md
7.42435
Fda Maximum Daily Dose (Fdamdd)
0.016
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
9.79341
Admet Ext Ppb Applicability#Mdpvalue
1
Molecular Fractional Polar Surface Area
0.173
Admet Ext Hepatotoxic Applicability#Md
7.05446
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.156298
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.994411
Quantitative Estimate Of Drug Likeness（Qed）
0.520