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Herb: 4Ingredient: 1Target: 12Links: 16
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 6954
- Core Entity Id
- 10910
- Source Entity Count
- 1
- Preferred Name
- 6-methylolpyridin-3-ol
- Name En
- Pubchem Id
- 419490
- Smiles Canonical
- C1=CC(=NC=C1O)CO
- Molecular Formula
- C6H7NO2
- Molecular Weight
- 125.1270
- Inchikey
- NESFDGDRYVANBC-UHFFFAOYSA-N
- Inchi
- InChI=1S/C6H7NO2/c8-4-5-1-2-6(9)3-7-5/h1-3,8-9H,4H2
- Isomeric Smiles
- C1=CC(=NC=C1O)CO
- Cas Id
- 40222-77-3
- Ob Score
- 47.5280
- Mol Logp
- 0.2795
- Num H Donors
- 2
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.5660
- Polar Surface Area
- 53.3500
- Molecular Volume
- 96.0300
- Alogp
- 0.0470
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
5-hydroxy-2-(hydroxymethyl)pyridine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
5-hydroxy-2-(hydroxymethyl)pyridine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
5-hydroxy-2-(hydroxymethyl)pyridine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
6-Methylolpyridin-3-Ol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
6-methylolpyridin-3-ol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
6-methylolpyridin-3-ol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
6-methylolpyridin-3-ol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2-Hydroxymethyl-5-hydroxypyridine
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Hydroxymethyl-5-hydroxypyridine
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Pyridinemethanol, 5-hydroxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Pyridinemethanol, 5-hydroxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Pyridinemethanol,5-hydroxy-(6CI,9CI)
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Pyridinemethanol,5-hydroxy-(6CI,9CI)
Role
alias
Source
itcmdb_public
Preferred
No
Name
40222-77-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
40222-77-3
Role
alias
Source
HERB_v2
Preferred
No
Name
5-Hydroxy-2-pyridinemethanol
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-Hydroxy-2-pyridinemethanol
Role
alias
Source
TCMBank
Preferred
No
Name
5-Hydroxy-2-pyridinemethanol
Role
alias
Source
HERB_v2
Preferred
No
Name
6-(hydroxymethyl)pyridin-3-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-(hydroxymethyl)pyridin-3-ol
Role
alias
Source
TCMBank
Preferred
No
Name
6-(hydroxymethyl)pyridin-3-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL1917284
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL1917284
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID10329330
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID10329330
Role
alias
Source
itcmdb_public
Preferred
No
Name
MFCD16249568
Role
alias
Source
HERB_v2
Preferred
No
Name
MFCD16249568
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-Hydroxy-2-Pyridinemethanol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
党参
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DANG SHEN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Pilose Asiabell
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
6-hydroxymethyl-3-pyridinol
Role
alias
Source
TCMBank
Preferred
No
Name
2.清热药(64-64)
Role
level1_name
Source
TCMBank
Preferred
No
Name
heat-clearing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
3.清热解毒药(30-30)
Role
level2_name
Source
TCMBank
Preferred
No
Name
heat-clearing and detoxicating medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
5-hydroxy-2-(hydroxymethyl)pyridine2-Hydroxymethyl-5-hydroxypyridine2-Pyridinemethanol, 5-hydroxy-2-Pyridinemethanol,5-hydroxy-(6CI,9CI)40222-77-35-Hydroxy-2-pyridinemethanol6-(hydroxymethyl)pyridin-3-olCHEMBL1917284DTXSID10329330MFCD16249568党参DANG SHENPilose Asiabell6-hydroxymethyl-3-pyridinol2.清热药(64-64)heat-clearing medicinal3.清热解毒药(30-30)heat-clearing and detoxicating medicinal
Cross References
Trusted external identifiers retained for this final record.
Cas
40222-77-3
Herb
HBIN011590HBIN012570
Npass
NPC220523
Tcmid
10668
Tcmsp
MOL001309
Sym Map
SMIT03752SMIT15909
Tcm Id
76737676
Pub Chem
419490
Tcmbank
TCMBANKIN036110TCMBANKIN058269TCMBANKIN056159
Itcmdb Generated
ITX-INGREDIENT-B881F12D77EA
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.28103
Jx
2.77475
Jy
2.91455
Bic
0.63627
Cic
0.88888
Phi
1.76791
Sic
0.71958
Log D
-0.104
Sc 0
9
Sc 1
9
Sc 2
11
Type
Other ingredients
Alog P
0.047
Chi 0
6.69023
Chi 1
4.32569
Chi 2
3.53414
In Ch I
InChI=1S/C6H7NO2/c8-4-5-1-2-6(9)3-7-5/h1-3,8-9H,4H2
Mol Wt
125.127
Pmi X
14.44
Cas Id
40222-77-3
Energy
14.17
Sc 3 C
2
Sc 3 P
12
Smiles
C1=CC(=NC=C1O)CO
Zagreb
40
37 Flag
37
Chi 3 C
0.49279
Chi 3 P
2.71277
Chi V 0
4.78079
Chi V 1
2.57455
Chi V 2
1.66584
C Count
6
Kappa 1
7.11111
Kappa 2
3.23966
Kappa 3
2
Mol Log P
0.2794999999999999
N Count
1
O Count
2
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
31.888
Chi 3 Ch
0
Dipole X
0.82401
Dipole Y
-0.8035
Dipole Z
-0.00083
Iac Mean
1.67742
In Ch Ikey
NESFDGDRYVANBC-UHFFFAOYSA-N
Is Chiral
0
Ob Score
47.52847.5280547.52805041
Suppress
0
Tcm Name
党参
Admet Bbb
-0.976
Chi V 3 C
0.16582
Chi V 3 P
0.97112
Es Sum D O
0
Es Sum T N
0
E Adj Equ
68.3444
E Adj Mag
98.1075
Hba Count
1
Hbd Count
2
Iac Total
26.8387
Jurs Rasa
0.54598
Jurs Rncg
0.36465
Jurs Rncs
17.5038
Jurs Rpcg
0.30059
Jurs Rpcs
2.03286
Jurs Rpsa
0.45401
Jurs Sasa
268.075
Jurs Tasa
146.365
Jurs Tpsa
121.71
Num Atoms
9
Num Bonds
9
Num Rings
1
Shadow Xy
36.5434
Shadow Xz
24.9946
Shadow Yz
14.9977
Shadow Nu
2.73818
Tcm Name2
DANG SHEN
V Adj Equ
61.9006
V Adj Mag
75.0586
Mol2 Path
/TCM_database/2003_3d_all/4168.mol2;/TCM_database/2.清热药(64-64)/3.清热解毒药(30-30)/紫花地丁/structure/6-hydroxymethyl-3-pyridinol.mol2
Reference
2
Chi V 3 Ch
0
Dipole Mag
1.15091
Es Sum Aa N
3.696
Es Sum Aa O
0
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
17.192
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
6.19391
Kappa 2 Am
2.56884
Kappa 3 Am
1.48299
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
4.346
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.68
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
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-87.4132
Jurs Dpsa 3
51.4011
Jurs Fnsa 1
0.66303
Jurs Fnsa 2
-0.70915
Jurs Fnsa 3
-0.16723
Jurs Fpsa 1
0.33696
Jurs Fpsa 2
0.10047
Jurs Fpsa 3
0.02452
Jurs Pnsa 1
177.744
Jurs Pnsa 2
-190.104
Jurs Pnsa 3
-44.8278
Jurs Ppsa 1
90.3308
Jurs Ppsa 3
6.57336
Jurs Wnsa 1
47.6487
Jurs Wnsa 2
-50.9621
Jurs Wnsa 3
-12.0172
Jurs Wpsa 1
24.2154
Jurs Wpsa 3
1.76215
Num Pi Bonds
0
Tcm Name En
Pilose Asiabell
Level1 Name
2.清热药(64-64)
Level2 Name
3.清热解毒药(30-30)
Admet Psa 2 D
52.891
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
2
Es Count Ss O
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.084
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
3
Num H Donors
2
Admet Alog P98
0.048
Admet Ext Ppb
-5.63761
Drug Likeness
0.566
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
0
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
3
Num Fragments
1
Num Hydrogens
7
Num Ring Bonds
6
Organic Count
9
Rad Of Gyration
1.57373
Shadow Xyfrac
0.67234
Shadow Xzfrac
0.78959
Shadow Yzfrac
0.75555
Strain Energy
14.88
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
125.048
Molecular Sasa
288.031
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
9.31002
Shadow Ylength
5.83807
Shadow Zlength
3.40007
Level1 Name En
heat-clearing medicinal
Level2 Name En
heat-clearing and detoxicating medicinal
Admet Bbb Level
3
Isomeric Smiles
C1=CC(=NC=C1O)CO
Molecular Savol
254.715
Molecule Weight
125.14
Num Atom Classes
9
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-6.36268
Admet Solubility
0.203
Canonical Smiles
C1=CC(=NC=C1O)CO
Minimized Energy
-0.71
Molecular Volume
96.03
Molecular Weight
125.13
Molecule Formula
C6H7NO2
Num Macro Chains
0
Molecular Formula
C6H7NO2
Molecular Formula
C6H7NO2
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
101.88
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-0.403
Admet Ext Hepatotoxic
-2.12519
Admet Unknown Alog P98
0
Molecular Surface Area
135.44
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
5
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
3
Molecular Polar Surface Area
53.35
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.353
Admet Ext Ppb Applicability#Md
9.02258
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
13.7636
Admet Ext Ppb Applicability#Mdpvalue
0.996405
Molecular Fractional Polar Surface Area
0.393
Admet Ext Hepatotoxic Applicability#Md
8.31951
Admet Ext Cyp2 D6 Applicability#Mdpvalue
4.8e-05
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.781412