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: 5Ingredient: 1Target: 4Links: 9
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 4470
- Core Entity Id
- 8158
- Source Entity Count
- 1
- Preferred Name
- 3-hydroxy-2-picoline
- Name En
- Pubchem Id
- 70719
- Smiles Canonical
- CC1=C(C=CC=N1)O
- Molecular Formula
- C6H7NO
- Molecular Weight
- 109.1280
- Inchikey
- AQSRRZGQRFFFGS-UHFFFAOYSA-N
- Inchi
- InChI=1S/C6H7NO/c1-5-6(8)3-2-4-7-5/h2-4,8H,1H3
- Isomeric Smiles
- CC1=C(C=CC=N1)O
- Cas Id
- 1121-25-1
- Ob Score
- 62.4727
- Mol Logp
- 1.0956
- Num H Donors
- 1
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.5410
- Polar Surface Area
- 33.1200
- Molecular Volume
- 89.5200
- Alogp
- 0.7200
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3-Hydroxy-2-Picoline
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
3-hydroxy-2-picoline
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3-hydroxy-2-picoline
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
1121-25-1
Role
alias
Source
HERB_v2
Preferred
No
Name
1121-25-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Methyl-3-hydroxypyridine
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Methyl-3-hydroxypyridine
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Methyl-3-pyridinol
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Methyl-3-pyridinol
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Methylpyridin-3-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Methylpyridin-3-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Hydroxy-2-methylpyridine
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Hydroxy-2-methylpyridine
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Hydroxy-2-methylpyridine-d3
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Hydroxy-2-methylpyridine-d3
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Pyridinol, 2-methyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Pyridinol, 2-methyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
55780-69-3
Role
alias
Source
HERB_v2
Preferred
No
Name
55780-69-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
MFCD00082538
Role
alias
Source
HERB_v2
Preferred
No
Name
MFCD00082538
Role
alias
Source
itcmdb_public
Preferred
No
Name
掌叶半夏
Role
TCM_name
Source
TCMBank
Preferred
No
Name
ZHANG YE BAN XIA
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Pedate Pinellia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1121-25-12-Methyl-3-hydroxypyridine2-Methyl-3-pyridinol2-Methylpyridin-3-ol3-Hydroxy-2-methylpyridine3-Hydroxy-2-methylpyridine-d33-Pyridinol, 2-methyl-55780-69-3MFCD00082538掌叶半夏ZHANG YE BAN XIAPedate Pinellia
Cross References
Trusted external identifiers retained for this final record.
Cas
1121-25-1
Herb
HBIN008647HBIN005969HBIN008642
Npass
NPC1775
Tcmid
1051931644
Tcmsp
MOL000372
Sym Map
SMIT02986
Pub Chem
70719
Tcmbank
TCMBANKIN059737TCMBANKIN031822
Etcm Ingredient
2-Methyl-3-hydroxypyridine
Itcmdb Generated
ITX-INGREDIENT-9C1BE79910DEITX-INGREDIENT-CFC0BDED5D8B
Attributes
Merged source attributes and domain-specific metadata.
Ic
2
Jx
3.03768
Jy
3.16448
Bic
0.57812
Cic
1
Phi
1.26173
Sic
0.66666
Log D
0.631
Sc 0
8
Sc 1
8
Sc 2
10
Type
Other ingredients
Alog P
0.72
Chi 0
5.98312
Chi 1
3.80453
Chi 2
3.23902
In Ch I
InChI=1S/C6H7NO/c1-5-6(8)3-2-4-7-5/h2-4,8H,1H3
Mol Wt
109.128
Pmi X
20.8704
Cas Id
1121-25-1
Energy
13.83
Sc 3 C
2
Sc 3 P
11
Smiles
CC1=C(C=CC=N1)O
Zagreb
36
Chi 3 C
0.4714
Chi 3 P
2.54033
Chi V 0
4.62647
Chi V 1
2.41075
Chi V 2
1.60793
Kappa 1
6.125
Kappa 2
2.51999
Kappa 3
1.4876
Mol Log P
1.09562
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
30.186
Chi 3 Ch
0
Dipole X
0.24935
Dipole Y
0.57734
Dipole Z
6e-05
Iac Mean
1.5628
In Ch Ikey
AQSRRZGQRFFFGS-UHFFFAOYSA-N
Is Chiral
0
Ob Score
62.4726602962.473
Suppress
0
Tcm Name
掌叶半夏
Admet Bbb
-0.439
Chi V 3 C
0.17635
Chi V 3 P
0.97903
Es Sum D O
0
Es Sum T N
0
E Adj Equ
57.3464
E Adj Mag
86.4386
Hba Count
1
Hbd Count
1
Iac Total
23.4421
Jurs Rasa
0.73325
Jurs Rncg
0.50757
Jurs Rncs
23.0589
Jurs Rpcg
0.49479
Jurs Rpcs
3.70471
Jurs Rpsa
0.26674
Jurs Sasa
250.666
Jurs Tasa
183.801
Jurs Tpsa
66.8644
Num Atoms
8
Num Bonds
8
Num Rings
1
Shadow Xy
33.4337
Shadow Xz
18.4956
Shadow Yz
17.3281
Shadow Nu
2.06519
Tcm Name2
ZHANG YE BAN XIA
V Adj Equ
51.9218
V Adj Mag
64
Mol2 Path
/TCM_database/2003_3d_all/5715.mol2
Reference
1400
Chi V 3 Ch
0
Dipole Mag
0.62888
Es Sum Aa N
3.828
Es Sum Aa O
0
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
8.856
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
5.25064
Kappa 2 Am
1.92241
Kappa 3 Am
1.04998
Num Hdonors
1
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
4.958
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.93
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
1.759
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-146.81
Jurs Dpsa 3
27.6907
Jurs Fnsa 1
0.79283
Jurs Fnsa 2
-0.56076
Jurs Fnsa 3
-0.10179
Jurs Fpsa 1
0.20716
Jurs Fpsa 2
0.03873
Jurs Fpsa 3
0.00867
Jurs Pnsa 1
198.738
Jurs Pnsa 2
-140.562
Jurs Pnsa 3
-25.5152
Jurs Ppsa 1
51.9281
Jurs Ppsa 3
2.17549
Jurs Wnsa 1
49.8167
Jurs Wnsa 2
-35.2342
Jurs Wnsa 3
-6.3958
Jurs Wpsa 1
13.0166
Jurs Wpsa 3
0.54532
Num Pi Bonds
0
Tcm Name En
Pedate Pinellia
Admet Psa 2 D
32.076
Es Count Aa N
1
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
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
1
Admet Alog P98
0.719
Admet Ext Ppb
-4.037
Drug Likeness
0.541
Es Count Aa Ch
3
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
1
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
7
Num Ring Bonds
6
Organic Count
8
Rad Of Gyration
1.31335
Shadow Xyfrac
0.72979
Shadow Xzfrac
0.77469
Shadow Yzfrac
0.78114
Strain Energy
14.46
Es Count Ss Ch2
0
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
109.053
Molecular Sasa
273.112
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
7.02184
Shadow Ylength
6.52424
Shadow Zlength
3.40008
Admet Bbb Level
2
Isomeric Smiles
CC1=C(C=CC=N1)O
Molecular Savol
240.983
Molecule Weight
109.14
Num Atom Classes
8
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-6.42911
Admet Solubility
-0.763
Canonical Smiles
CC1=C(C=CC=N1)O
Herb Alias Names
3-Hydroxy-2-methylpyridine1121-25-12-Methylpyridin-3-ol2-Methyl-3-hydroxypyridine2-Methyl-3-pyridinol3-Pyridinol, 2-methyl-MFCD0008253855780-69-33-Hydroxy-2-methylpyridine-d3
Minimized Energy
-0.63
Molecular Weight
109.050
Molecular Volume
89.52
Molecular Weight
109.13 g/mol
Num Macro Chains
0
Molecular Formula
C6H7NO
Molecular Formula
C6H7NO
Molecular Formula
C6H7NO
Num Rotatable Bonds
0
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
8
Num Explicit Bonds
8
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
66.3785
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-0.886
Admet Ext Hepatotoxic
-1.82839
Admet Unknown Alog P98
0
Molecular Surface Area
125.66
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
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
33.12
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.243
Admet Ext Ppb Applicability#Md
9.22187
Fda Maximum Daily Dose (Fdamdd)
0.022
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
13.2094
Admet Ext Ppb Applicability#Mdpvalue
0.991818
Molecular Fractional Polar Surface Area
0.263
Admet Ext Hepatotoxic Applicability#Md
9.29765
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000185
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.31456
Quantitative Estimate Of Drug Likeness（Qed）
0.541