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Herb: 5Ingredient: 1Target: 4Links: 9
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 18753
- Core Entity Id
- 24022
- Source Entity Count
- 1
- Preferred Name
- Propionic ether
- Name En
- Pubchem Id
- 7749
- Smiles Canonical
- CCC(=O)OCC
- Molecular Formula
- C5H10O2
- Molecular Weight
- 102.1330
- Inchikey
- FKRCODPIKNYEAC-UHFFFAOYSA-N
- Inchi
- InChI=1S/C5H10O2/c1-3-5(6)7-4-2/h3-4H2,1-2H3
- Isomeric Smiles
- CCC(=O)OCC
- Cas Id
- Ob Score
- 72.9357
- Mol Logp
- 0.9595
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.4850
- Polar Surface Area
- 26.3000
- Molecular Volume
- 95.6900
- Alogp
- 1.0360
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Propionic Ether
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Ethylpropionate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Ethylpropionate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Ethylpropionate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Propionic Ether
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Propionic ether
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Propionic ether
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
ethyl propionate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
ethylpropionate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
川续断
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CHUAN XU DUAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Himalayan Teasel
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
105-37-3
Role
alias
Source
HERB_v2
Preferred
No
Name
105-37-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
ETHYL PROPIONATE
Role
alias
Source
HERB_v2
Preferred
No
Name
ETHYL PROPIONATE
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ethyl propanoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ethyl propanoate
Role
alias
Source
HERB_v2
Preferred
No
Name
Propanoic acid, ethyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
Propanoic acid, ethyl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
Propionate d'ethyle
Role
alias
Source
itcmdb_public
Preferred
No
Name
Propionate d'ethyle
Role
alias
Source
HERB_v2
Preferred
No
Name
Propionic acid, ethyl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
Propionic acid, ethyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
Propionic ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
Propionic ester
Role
alias
Source
HERB_v2
Preferred
No
Name
Propionic ether
Role
alias
Source
itcmdb_public
Preferred
No
Name
Propionic ether
Role
alias
Source
HERB_v2
Preferred
No
Name
川续断; 生姜
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CHUAN XU DUAN; SHENG JIANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
HimaIayan TeaseI; Fresh Common Ginger
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Ethylpropionateethyl propionate川续断CHUAN XU DUANHimalayan Teasel105-37-3Ethyl propanoatePropanoic acid, ethyl esterPropionate d'ethylePropionic acid, ethyl esterPropionic ester川续断; 生姜CHUAN XU DUAN; SHENG JIANGHimaIayan TeaseI; Fresh Common Ginger
Cross References
Trusted external identifiers retained for this final record.
Cas
105-37-3
Herb
HBIN025976HBIN040843
Npass
NPC153713NPC32280
Tcmid
325447474
Tcmsp
MOL009843
Sym Map
SMIT10925SMIT15342
Tcm Id
4477
Pub Chem
7749
Tcmbank
TCMBANKIN049354TCMBANKIN060636TCMBANKIN055939
Etcm Ingredient
ethyl propionate
Itcmdb Generated
ITX-INGREDIENT-42E03B4C49E3ITX-INGREDIENT-78A2088E73A2ITX-INGREDIENT-DF394B9E133EITX-INGREDIENT-4628663A2460
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.52164
Jx
2.79915
Jy
3.06893
Bic
0.89822
Cic
0.28571
Phi
3.60635
Sic
0.89822
Log D
1.036
Sc 0
7
Sc 1
6
Sc 2
6
Type
Other ingredients
Alog P
1.036
Chi 0
5.69867
Chi 1
3.30806
Chi 2
2.30209
In Ch I
InChI=1S/C5H10O2/c1-3-5(6)7-4-2/h3-4H2,1-2H3
Mol Wt
102.133
Pmi X
6.9646
Energy
1.5
Sc 3 C
1
Sc 3 P
5
Smiles
CCC(=O)OCC
Zagreb
24
Chi 3 C
0.28867
Chi 3 P
1.47839
Chi V 0
4.73071
Chi V 1
2.46469
Chi V 2
1.15857
Kappa 1
7
Kappa 2
4.16666
Kappa 3
3.83999
Mol Log P
0.9595
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
26.787
Chi 3 Ch
0
Dipole X
-0.73987
Dipole Y
0.3879
Dipole Z
-0.00003
Iac Mean
1.33282
In Ch Ikey
FKRCODPIKNYEAC-UHFFFAOYSA-N
Is Chiral
0
Ob Score
72.9356738972.93567472.936
Suppress
0
Tcm Name
川续断
Admet Bbb
-0.249
Chi V 3 C
0.05892
Chi V 3 P
0.594
Es Sum D O
10.189
Es Sum T N
0
E Adj Equ
33.0587
E Adj Mag
43.0196
Hba Count
2
Hbd Count
0
Iac Total
22.6579
Jurs Rasa
0.76776
Jurs Rncg
0.46527
Jurs Rncs
8.77403
Jurs Rpcg
0.75536
Jurs Rpcs
6.56783
Jurs Rpsa
0.23223
Jurs Sasa
258.901
Jurs Tasa
198.776
Jurs Tpsa
60.1251
Num Atoms
7
Num Bonds
6
Num Rings
0
Shadow Xy
32.849
Shadow Xz
26.3554
Shadow Yz
13.3501
Shadow Nu
2.8054
Tcm Name2
CHUAN XU DUAN
V Adj Equ
39.3515
V Adj Mag
43.0196
Mol2 Path
/TCM_database/2007_3d_all/07475.mol2
Reference
2, 660
Chi V 3 Ch
0
Dipole Mag
0.83538
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
4.552
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
6.62999
Kappa 2 Am
3.80761
Kappa 3 Am
3.46066
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
-0.123
Es Sum S Ch3
3.574
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-112.536
Jurs Dpsa 3
25.9644
Jurs Fnsa 1
0.71733
Jurs Fnsa 2
-0.48765
Jurs Fnsa 3
-0.08149
Jurs Fpsa 1
0.28266
Jurs Fpsa 2
0.09748
Jurs Fpsa 3
0.0188
Jurs Pnsa 1
185.719
Jurs Pnsa 2
-126.252
Jurs Pnsa 3
-21.0965
Jurs Ppsa 1
73.1824
Jurs Ppsa 3
4.86785
Jurs Wnsa 1
48.0828
Jurs Wnsa 2
-32.6869
Jurs Wnsa 3
-5.46192
Jurs Wpsa 1
18.947
Jurs Wpsa 3
1.26029
Num Pi Bonds
0
Tcm Name En
Himalayan Teasel
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
0.972
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
1.036
Admet Ext Ppb
-2.33897
Drug Likeness
0.485
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
10
Num Ring Bonds
0
Organic Count
7
Rad Of Gyration
2.03023
Shadow Xyfrac
0.64969
Shadow Xzfrac
0.8125
Shadow Yzfrac
0.74074
Strain Energy
2.02
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
102.068
Molecular Sasa
279.648
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
9.53939
Shadow Ylength
5.30022
Shadow Zlength
3.40036
Admet Bbb Level
2
Isomeric Smiles
CCC(=O)OCC
Molecular Savol
241.975
Molecule Weight
102.15
Num Atom Classes
7
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.14396
Admet Solubility
-1.042
Canonical Smiles
CCC(=O)OCC
Herb Alias Names
ETHYL PROPIONATEEthyl propanoate105-37-3Propanoic acid, ethyl esterPropionic esterPropionic etherPropionic acid, ethyl esterPropionate d'ethylePropionic acid ethyl ester
Minimized Energy
-0.52
Molecular Weight
102.070
Molecular Volume
95.69
Molecular Weight
102.13 g/mol
Molecule Formula
C5H10O2
Num Macro Chains
0
Molecular Formula
C5H10O2
Molecular Formula
C5H10O2
Molecular Formula
C5H10O2
Num Rotatable Bonds
2
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
7
Num Explicit Bonds
6
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
0
Num Rotatable Bonds
3
Molecular Polar Sasa
49.5212
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-0.65
Admet Ext Hepatotoxic
-8.34889
Admet Unknown Alog P98
0
Molecular Surface Area
134.15
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
0.177
Admet Ext Ppb Applicability#Md
7.55187
Fda Maximum Daily Dose (Fdamdd)
0.019
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
10.1319
Admet Ext Ppb Applicability#Mdpvalue
1
Molecular Fractional Polar Surface Area
0.196
Admet Ext Hepatotoxic Applicability#Md
5.44838
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.096159
Admet Ext Hepatotoxic Applicability#Mdpvalue
1
Quantitative Estimate Of Drug Likeness（Qed）
0.485