Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Target: 3Links: 6
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 13235
- Core Entity Id
- 17878
- Source Entity Count
- 1
- Preferred Name
- Butyl butyrate
- Name En
- Pubchem Id
- 7983
- Smiles Canonical
- CCCCOC(=O)CCC
- Molecular Formula
- C8H16O2
- Molecular Weight
- 144.2140
- Inchikey
- XUPYJHCZDLZNFP-UHFFFAOYSA-N
- Inchi
- InChI=1S/C8H16O2/c1-3-5-7-10-8(9)6-4-2/h3-7H2,1-2H3
- Isomeric Smiles
- CCCCOC(=O)CCC
- Cas Id
- 109-21-7
- Ob Score
- 40.7268
- Mol Logp
- 2.1298
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.4360
- Polar Surface Area
- 26.3000
- Molecular Volume
- 140.6200
- Alogp
- 2.4720
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Butyl Butyrate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Butyl butyrate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Butyl butyrate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Butyl butyrate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
butyl butyrate
Role
preferred
Source
TCMBank
Preferred
Yes
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
1-Butyl butyrate
Role
alias
Source
HERB_v2
Preferred
No
Name
1-Butyl butyrate
Role
alias
Source
itcmdb_public
Preferred
No
Name
109-21-7
Role
alias
Source
HERB_v2
Preferred
No
Name
109-21-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
Butanoic acid, butyl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
Butanoic acid, butyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
Butyl butanoate
Role
alias
Source
HERB_v2
Preferred
No
Name
Butyl butanoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Butyl butylate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Butyl butylate
Role
alias
Source
HERB_v2
Preferred
No
Name
Butyric Acid Butyl Ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
Butyric Acid Butyl Ester
Role
alias
Source
HERB_v2
Preferred
No
Name
N-BUTYL N-BUTYRATE
Role
alias
Source
HERB_v2
Preferred
No
Name
N-BUTYL N-BUTYRATE
Role
alias
Source
itcmdb_public
Preferred
No
Name
n-Butyl butanoate
Role
alias
Source
HERB_v2
Preferred
No
Name
n-Butyl butanoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
n-Butyl butyrate
Role
alias
Source
HERB_v2
Preferred
No
Name
n-Butyl butyrate
Role
alias
Source
itcmdb_public
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.
花椒Zanthoxylum schinifoliumPricklyash peel1-Butyl butyrate109-21-7Butanoic acid, butyl esterButyl butanoateButyl butylateButyric Acid Butyl EsterN-BUTYL N-BUTYRATEn-Butyl butanoaten-Butyl butyrate17.温里药(11-13)interior-warming medicinal
Cross References
Trusted external identifiers retained for this final record.
Cas
109-21-7
Herb
HBIN019117HBIN019116
Npass
NPC160924
Tcmid
33632
Tcmsp
MOL010119
Sym Map
SMIT11190
Pub Chem
7983
Tcmbank
TCMBANKIN012031TCMBANKIN061214
Etcm Ingredient
Butyl butyrate
Itcmdb Generated
ITX-INGREDIENT-AD673D988DB7ITX-INGREDIENT-F71CF77963E2
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.52192
Jx
2.90548
Jy
3.10027
Bic
0.75917
Cic
0.79999
Phi
6.49627
Sic
0.75917
Log D
2.472
Sc 0
10
Sc 1
9
Sc 2
9
Type
Other ingredients
Alog P
2.472
Chi 0
7.81999
Chi 1
4.80806
Chi 2
3.38962
In Ch I
InChI=1S/C8H16O2/c1-3-5-7-10-8(9)6-4-2/h3-7H2,1-2H3
Mol Wt
144.214
Pmi X
8.71683
Cas Id
109-21-7
Energy
1.19
Sc 3 C
1
Sc 3 P
8
Smiles
C(OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])(=O)C([H])([H])C([H])([H])C([H])([H])[H]
Zagreb
36
37 Flag
37
Chi 3 C
0.28867
Chi 3 P
2.08195
Chi V 0
6.85203
Chi V 1
3.96469
Chi V 2
2.32402
C Count
8
Kappa 1
10
Kappa 2
7.11111
Kappa 3
7
Mol Log P
2.1298
N Count
0
O Count
2
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
40.513
Chi 3 Ch
0
Dipole X
1.63402
Dipole Y
-0.24133
Dipole Z
-0.00053
Iac Mean
1.2389
In Ch Ikey
XUPYJHCZDLZNFP-UHFFFAOYSA-N
Is Chiral
0
Ob Score
40.72677340.727
Suppress
0
Tcm Name
花椒
Admet Bbb
0.195
Chi V 3 C
0.05892
Chi V 3 P
1.21506
Es Sum D O
10.695
Es Sum T N
0
E Adj Equ
61.9006
E Adj Mag
75.0586
Hba Count
2
Hbd Count
0
Iac Total
32.2114
Jurs Rasa
0.82389
Jurs Rncg
0.37497
Jurs Rncs
6.7497
Jurs Rpcg
0.74393
Jurs Rpcs
6.46846
Jurs Rpsa
0.1761
Jurs Sasa
336.54
Jurs Tasa
277.272
Jurs Tpsa
59.2679
Num Atoms
10
Num Bonds
9
Num Rings
0
Shadow Xy
47.313
Shadow Xz
37.6407
Shadow Yz
13.0304
Shadow Nu
3.91809
Tcm Name2
Zanthoxylum schinifolium
V Adj Equ
68.0077
V Adj Mag
75.0586
Mol2 Path
/TCM_database/17.温里药(11-13)/花椒/Zanthoxylum schinifolium/structure/butyl butyrate.mol2
Chi V 3 Ch
0
Dipole Mag
1.65175
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
4.883
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
9.63
Kappa 2 Am
6.74587
Kappa 3 Am
6.63
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
-0.06
Es Sum S Ch3
4.05
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-216.26
Jurs Dpsa 3
31.6675
Jurs Fnsa 1
0.82129
Jurs Fnsa 2
-0.69213
Jurs Fnsa 3
-0.08079
Jurs Fpsa 1
0.1787
Jurs Fpsa 2
0.06264
Jurs Fpsa 3
0.01331
Jurs Pnsa 1
276.4
Jurs Pnsa 2
-232.928
Jurs Pnsa 3
-27.1878
Jurs Ppsa 1
60.14
Jurs Ppsa 3
4.47968
Jurs Wnsa 1
93.0196
Jurs Wnsa 2
-78.3896
Jurs Wnsa 3
-9.14979
Jurs Wpsa 1
20.2395
Jurs Wpsa 3
1.50759
Num Pi Bonds
0
Tcm Name En
Pricklyash peel
Level1 Name
17.温里药(11-13)
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
4.096
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
2.472
Admet Ext Ppb
-3.69183
Drug Likeness
0.436
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
16
Num Ring Bonds
0
Organic Count
10
Rad Of Gyration
3.23119
Shadow Xyfrac
0.67882
Shadow Xzfrac
0.83084
Shadow Yzfrac
0.73251
Strain Energy
2.01
Es Count Ss Ch2
5
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
144.115
Molecular Sasa
353.987
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.3231
Shadow Ylength
5.23135
Shadow Zlength
3.4004
Level1 Name En
interior-warming medicinal
Admet Bbb Level
1
Isomeric Smiles
CCCCOC(=O)CCC
Molecular Savol
303.51
Molecule Weight
144.24
Num Atom Classes
10
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.39768
Admet Solubility
-2.231
Canonical Smiles
CCCCOC(=O)CCC
Herb Alias Names
109-21-7Butyl butanoaten-Butyl butyrateButanoic acid, butyl esterButyric Acid Butyl Estern-Butyl butanoate1-Butyl butyrateN-BUTYL N-BUTYRATEButyl butylate
Minimized Energy
-0.82
Molecular Weight
144.120
Molecular Volume
140.62
Molecular Weight
144.211
Num Macro Chains
0
Molecular Formula
C8H16O2
Molecular Formula
C8H16O2
Molecular Formula
C8H16O2
Num Rotatable Bonds
5
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
10
Num Explicit Bonds
9
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
0
Num Rotatable Bonds
6
Molecular Polar Sasa
49.5212
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-1.942
Admet Ext Hepatotoxic
-14.4127
Admet Unknown Alog P98
0
Molecular Surface Area
186.4
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
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
0.139
Admet Ext Ppb Applicability#Md
8.83737
Fda Maximum Daily Dose (Fdamdd)
0.016
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
9.99287
Admet Ext Ppb Applicability#Mdpvalue
0.99845
Molecular Fractional Polar Surface Area
0.141
Admet Ext Hepatotoxic Applicability#Md
7.00167
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.11815
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.995528
Quantitative Estimate Of Drug Likeness（Qed）
0.436