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Herb: 11Ingredient: 1Target: 12Links: 23
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 18651
- Core Entity Id
- 23908
- Source Entity Count
- 1
- Preferred Name
- Eta
- Name En
- Pubchem Id
- 444693
- Smiles Canonical
- C(CO)[NH3+]
- Molecular Formula
- C2H7NO
- Molecular Weight
- 61.0840
- Inchikey
- HZAXFHJVJLSVMW-UHFFFAOYSA-N
- Inchi
- InChI=1S/C2H7NO/c3-1-2-4/h4H,1-3H2
- Isomeric Smiles
- C(CO)N
- Cas Id
- 9007-33-4
- Ob Score
- 57.2570
- Mol Logp
- -1.0626
- Num H Donors
- 2
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.4060
- Polar Surface Area
- 46.2500
- Molecular Volume
- 54.8700
- Alogp
- -1.1870
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Ethanolamine
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
ETA
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Eta
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Eta
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Eta
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Ethanolamine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Ethanolamine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Ethanolamine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Ethanolamine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
犀角
Role
TCM_name
Source
TCMBank
Preferred
No
Name
XI JIAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Rhinoceros Horn
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
141-43-5
Role
alias
Source
HERB_v2
Preferred
No
Name
141-43-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Aminoethan-1-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Aminoethan-1-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Hydroxyethylamine
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Hydroxyethylamine
Role
alias
Source
HERB_v2
Preferred
No
Name
2-aminoethanol
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-aminoethanol
Role
alias
Source
HERB_v2
Preferred
No
Name
Aminoethanol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Aminoethanol
Role
alias
Source
HERB_v2
Preferred
No
Name
Ethanolamine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ethanolamine
Role
alias
Source
HERB_v2
Preferred
No
Name
Glycinol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Glycinol
Role
alias
Source
HERB_v2
Preferred
No
Name
Olamine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Olamine
Role
alias
Source
HERB_v2
Preferred
No
Name
colamine
Role
alias
Source
HERB_v2
Preferred
No
Name
colamine
Role
alias
Source
itcmdb_public
Preferred
No
Name
monoethanolamine
Role
alias
Source
HERB_v2
Preferred
No
Name
monoethanolamine
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Ethanolamine犀角XI JIAORhinoceros Horn141-43-52-Aminoethan-1-ol2-Hydroxyethylamine2-aminoethanolAminoethanolGlycinolOlaminecolaminemonoethanolamine
Cross References
Trusted external identifiers retained for this final record.
Cas
69393-95-99007-33-4
Herb
HBIN025822HBIN025831
Npass
NPC262962
Tcmid
7389
Tcmsp
MOL010823
Sym Map
SMIT11808SMIT23843
Tcm Id
3948
Pub Chem
444693700
Tcmbank
TCMBANKIN002064TCMBANKIN055916
Etcm Ingredient
ETA
Itcmdb Generated
ITX-INGREDIENT-68015DB0A79AITX-INGREDIENT-7FDB3459D94FITX-INGREDIENT-A20A7BF44BCC
Attributes
Merged source attributes and domain-specific metadata.
Ic
1
Jx
1.85903
Jy
2.0109
Bic
0.63092
Cic
1
Phi
2.8616
Sic
0.5
Log D
-2.162
Sc 0
4
Sc 1
3
Sc 2
2
Type
Other ingredientsOther ingredients,Metabolic ingredients
Alog P
-1.187
Chi 0
3.41421
Chi 1
1.91421
Chi 2
1
In Ch I
InChI=1S/C2H7NO/c3-1-2-4/h4H,1-3H2
Mol Wt
61.084
Pmi X
1.41149
Cas Id
9007-33-469393-95-9
Energy
0.73
Sc 3 C
0
Sc 3 P
1
Smiles
C(CO)[NH3+]N([H])([H])C([H])([H])C([H])([H])O[H]
Zagreb
10
Chi 3 C
0
Chi 3 P
0.5
Chi V 0
2.43877
Chi V 1
1.22447
Chi V 2
0.51228
Kappa 1
4
Kappa 2
3
Kappa 3
4
Mol Log P
-1.0626
Sc 3 Ch
0
Version
v1,v2v2
Alog P Mr
16.211
Chi 3 Ch
0
Dipole X
0.12337
Dipole Y
0.17055
Dipole Z
0.00016
Iac Mean
1.49111
In Ch Ikey
HZAXFHJVJLSVMW-UHFFFAOYSA-N
Is Chiral
0
Ob Score
57.25757.25718599
Suppress
0
Tcm Name
犀角
Chi V 3 C
0
Chi V 3 P
0.12909
Es Sum D O
0
Es Sum T N
0
E Adj Equ
8.91968
E Adj Mag
8
Hba Count
0
Hbd Count
2
Iac Total
16.4023
Jurs Rasa
0.41251
Jurs Rncg
0.54611
Jurs Rncs
29.1403
Jurs Rpcg
0.7791
Jurs Rpcs
30.2962
Jurs Rpsa
0.58748
Jurs Sasa
189.113
Jurs Tasa
78.013
Jurs Tpsa
111.1
Num Atoms
4
Num Bonds
3
Num Rings
0
Shadow Xy
19.7032
Shadow Xz
17.4415
Shadow Yz
10.9391
Shadow Nu
1.9896
Tcm Name2
XI JIAO
V Adj Equ
15.2709
V Adj Mag
15.5098
Mol2 Path
/TCM_database/2003_3d_all/2897.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
0.2105
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
7.75
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
3.92
Kappa 2 Am
2.92
Kappa 3 Am
4.00695
Num Hdonors
2
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
0
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
Es Sum S Ch3
0
Es Sum S Nh2
4.777
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-33.0874
Jurs Dpsa 3
42.7956
Jurs Fnsa 1
0.58748
Jurs Fnsa 2
-0.42483
Jurs Fnsa 3
-0.21165
Jurs Fpsa 1
0.41251
Jurs Fpsa 2
0.02936
Jurs Fpsa 3
0.01465
Jurs Pnsa 1
111.1
Jurs Pnsa 2
-80.3408
Jurs Pnsa 3
-40.0242
Jurs Ppsa 1
78.013
Jurs Ppsa 3
2.77139
Jurs Wnsa 1
21.0106
Jurs Wnsa 2
-15.1935
Jurs Wnsa 3
-7.56912
Jurs Wpsa 1
14.7533
Jurs Wpsa 3
0.5241
Num Pi Bonds
0
Tcm Name En
Rhinoceros Horn
Admet Psa 2 D
47.355
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
1
Es Count Ss O
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.472
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
2
Admet Alog P98
-1.188
Admet Ext Ppb
-7.05265
Drug Likeness
0.406
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
0
Es Count S Ch3
0
Es Count S Nh2
1
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
7
Num Ring Bonds
0
Organic Count
4
Rad Of Gyration
0.92918
Shadow Xyfrac
0.65601
Shadow Xzfrac
0.75816
Shadow Yzfrac
0.72463
Strain Energy
0.74
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
61.0528
Molecular Sasa
222.988
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
6.76538
Shadow Ylength
4.4395
Shadow Zlength
3.40036
Admet Bbb Level
4
Isomeric Smiles
C(CO)N
Molecular Savol
192.527
Molecule Weight
61.1
Num Atom Classes
4
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.08933
Admet Solubility
1.611
Canonical Smiles
C(CO)N
Herb Alias Names
Ethanolamine2-aminoethanolmonoethanolamine141-43-52-HydroxyethylaminecolamineAminoethanol2-Aminoethan-1-olOlamineGlycinol
Minimized Energy
-0.01
Molecular Weight
61.050
Molecular Volume
54.87
Molecular Weight
61.083162.09 g/mol
Num Macro Chains
0
Molecular Formula
C2H7NO
Molecular Formula
C2H7NOC2H8NO+
Molecular Formula
C2H7NO
Num Rotatable Bonds
1
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
4
Num Explicit Bonds
3
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
0
Num Rotatable Bonds
1
Molecular Polar Sasa
104.684
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
0.717
Admet Ext Hepatotoxic
-3.37443
Admet Unknown Alog P98
0
Molecular Surface Area
85.59
Num Explicit Hydrogens
0
Num H Donors Lipinski
3
Num Pseudo Stereo Atoms
0
Admet Absorption Level
1
Admet Solubility Level
5
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
2
Molecular Polar Surface Area
46.25
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.469
Admet Ext Ppb Applicability#Md
8.75115
Fda Maximum Daily Dose (Fdamdd)
0.012
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
12.8066
Admet Ext Ppb Applicability#Mdpvalue
0.99898
Molecular Fractional Polar Surface Area
0.54
Admet Ext Hepatotoxic Applicability#Md
6.53492
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.00048
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.999533
Quantitative Estimate Of Drug Likeness（Qed）
0.406