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Trial: 1Herb: 6Ingredient: 1Links: 7
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 28047
- Core Entity Id
- 34361
- Source Entity Count
- 1
- Preferred Name
- Salicylamine
- Name En
- Pubchem Id
- 70267
- Smiles Canonical
- C1=CC=C(C(=C1)CN)O
- Molecular Formula
- C7H9NO
- Molecular Weight
- 123.1550
- Inchikey
- KPRZOPQOBJRYSW-UHFFFAOYSA-N
- Inchi
- InChI=1S/C7H9NO/c8-5-6-3-1-2-4-7(6)9/h1-4,9H,5,8H2
- Isomeric Smiles
- C1=CC=C(C(=C1)CN)O
- Cas Id
- Ob Score
- Mol Logp
- 0.8509
- Num H Donors
- 2
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.5810
- Polar Surface Area
- 46.2500
- Molecular Volume
- 99.8100
- Alogp
- 0.6930
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Salicylamine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Salicylamine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Salicylamine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
salicylamine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(Aminomethyl)phenol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(Aminomethyl)phenol
Role
alias
Source
HERB_v2
Preferred
No
Name
2-(Aminomethyl)phenol
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-(Aminomethyl)phenol
Role
alias
Source
HERB_v2
Preferred
No
Name
2-HOBA
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-HOBA
Role
alias
Source
HERB_v2
Preferred
No
Name
2-hydroxybenzylamine
Role
alias
Source
HERB_v2
Preferred
No
Name
2-hydroxybenzylamine
Role
alias
Source
itcmdb_public
Preferred
No
Name
50312-64-6
Role
alias
Source
HERB_v2
Preferred
No
Name
50312-64-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
932-30-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
932-30-9
Role
alias
Source
HERB_v2
Preferred
No
Name
MFCD00870498
Role
alias
Source
HERB_v2
Preferred
No
Name
MFCD00870498
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC-127870
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC-127870
Role
alias
Source
itcmdb_public
Preferred
No
Name
o-hydroxybenzylamine
Role
alias
Source
HERB_v2
Preferred
No
Name
o-hydroxybenzylamine
Role
alias
Source
itcmdb_public
Preferred
No
Name
荞麦
Role
TCM_name
Source
TCMBank
Preferred
No
Name
QIAO MAI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Common Buckwheat
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(Aminomethyl)phenol2-(Aminomethyl)phenol2-HOBA2-hydroxybenzylamine50312-64-6932-30-9MFCD00870498NSC-127870o-hydroxybenzylamine荞麦QIAO MAICommon Buckwheat
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN042851
Npass
NPC133746
Tcmid
19171
Pub Chem
70267
Tcmbank
TCMBANKIN028994TCMBANKIN052932
Etcm Ingredient
Salicylamine
Itcmdb Generated
ITX-INGREDIENT-7B9B77D246D5ITX-INGREDIENT-DA6F5B0021CB
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.72548
Jx
2.95244
Jy
3.02354
Bic
0.76025
Cic
0.44444
Phi
1.82174
Sic
0.85979
Log D
0.277
Sc 0
9
Sc 1
9
Sc 2
11
Alog P
0.693
Chi 0
6.69023
Chi 1
4.34253
Chi 2
3.43006
In Ch I
InChI=1S/C7H9NO/c8-5-6-3-1-2-4-7(6)9/h1-4,9H,5,8H2
Mol Wt
123.155
Pmi X
22.9095
Energy
15.87
Sc 3 C
2
Sc 3 P
13
Smiles
C1=CC=C(C(=C1)CN)O
Zagreb
40
Chi 3 C
0.40236
Chi 3 P
2.81349
Chi V 0
5.04107
Chi V 1
2.81275
Chi V 2
1.83283
Kappa 1
7.11111
Kappa 2
3.23966
Kappa 3
1.70414
Mol Log P
0.8508999999999998
Sc 3 Ch
0
Alog P Mr
36.225
Chi 3 Ch
0
Dipole X
0.032
Dipole Y
0.55389
Dipole Z
-0.00005
Iac Mean
1.49321
In Ch Ikey
KPRZOPQOBJRYSW-UHFFFAOYSA-N
Is Chiral
0
Tcm Name
荞麦
Admet Bbb
-0.689
Chi V 3 C
0.16661
Chi V 3 P
1.21152
Es Sum D O
0
Es Sum T N
0
E Adj Equ
68.3444
E Adj Mag
98.1075
Hba Count
0
Hbd Count
2
Iac Total
26.8778
Jurs Rasa
0.69495
Jurs Rncg
0.40082
Jurs Rncs
15.203
Jurs Rpcg
0.78794
Jurs Rpcs
6.08992
Jurs Rpsa
0.30504
Jurs Sasa
263.438
Jurs Tasa
183.077
Jurs Tpsa
80.3611
Num Atoms
9
Num Bonds
9
Num Rings
1
Shadow Xy
37.5136
Shadow Xz
22.4327
Shadow Yz
16.5728
Shadow Nu
2.43683
Tcm Name2
QIAO MAI
V Adj Equ
61.9006
V Adj Mag
75.0586
Mol2 Path
/TCM_database/2003_3d_all/7468.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
0.55481
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
9.03
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
6.26285
Kappa 2 Am
2.61793
Kappa 3 Am
1.27993
Num Hdonors
2
Num Chains
2
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
1
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
7.049
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.067
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
5.29
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-171.175
Jurs Dpsa 3
35.8114
Jurs Fnsa 1
0.82488
Jurs Fnsa 2
-0.74202
Jurs Fnsa 3
-0.13075
Jurs Fpsa 1
0.17511
Jurs Fpsa 2
0.01684
Jurs Fpsa 3
0.00519
Jurs Pnsa 1
217.306
Jurs Pnsa 2
-195.474
Jurs Pnsa 3
-34.4425
Jurs Ppsa 1
46.1315
Jurs Ppsa 3
1.36885
Jurs Wnsa 1
57.2467
Jurs Wnsa 2
-51.4954
Jurs Wnsa 3
-9.07348
Jurs Wpsa 1
12.1528
Jurs Wpsa 3
0.3606
Num Pi Bonds
0
Tcm Name En
Common Buckwheat
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
0.395
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
0.693
Admet Ext Ppb
-3.27468
Drug Likeness
0.581
Es Count Aa Ch
4
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
2
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
9
Num Ring Bonds
6
Organic Count
9
Rad Of Gyration
1.46464
Shadow Xyfrac
0.71279
Shadow Xzfrac
0.79629
Shadow Yzfrac
0.76736
Strain Energy
15.37
Es Count Ss Ch2
1
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
123.068
Molecular Sasa
296.826
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
8.28546
Shadow Ylength
6.35192
Shadow Zlength
3.40009
Admet Bbb Level
3
Isomeric Smiles
C1=CC=C(C(=C1)CN)O
Molecular Savol
260.182
Num Atom Classes
9
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.10147
Admet Solubility
-0.608
Canonical Smiles
C1=CC=C(C(=C1)CN)O
Herb Alias Names
2-(Aminomethyl)phenol932-30-92-hydroxybenzylamine(Aminomethyl)phenolo-hydroxybenzylamine50312-64-62-HOBA2-aminomethylphenolMFCD00870498NSC-127870
Minimized Energy
0.5
Molecular Weight
229.110
Molecular Volume
99.81
Molecular Weight
123.152
Num Macro Chains
0
Molecular Formula
C14H15NO2
Molecular Formula
C7H9NO
Molecular Formula
C7H9NO
Num Rotatable Bonds
1
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
9
Num Explicit Bonds
9
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
1
Molecular Polar Sasa
104.684
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-1.043
Admet Ext Hepatotoxic
-3.76262
Admet Unknown Alog P98
0
Molecular Surface Area
139.2
Num Explicit Hydrogens
0
Num H Donors Lipinski
3
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
46.25
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.352
Admet Ext Ppb Applicability#Md
9.00132
Fda Maximum Daily Dose (Fdamdd)
0.008
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
13.978
Admet Ext Ppb Applicability#Mdpvalue
0.996723
Molecular Fractional Polar Surface Area
0.332
Admet Ext Hepatotoxic Applicability#Md
7.0285
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000028
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.994987
Quantitative Estimate Of Drug Likeness（Qed）
0.755