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Herb: 4Ingredient: 1Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 4644
- Core Entity Id
- 8353
- Source Entity Count
- 1
- Preferred Name
- 3-methoxy pyridine
- Name En
- Pubchem Id
- 23719
- Smiles Canonical
- COC1=CN=CC=C1
- Molecular Formula
- C6H7NO
- Molecular Weight
- 109.1280
- Inchikey
- UMJSCPRVCHMLSP-UHFFFAOYSA-N
- Inchi
- InChI=1S/C6H7NO/c1-8-6-3-2-4-7-5-6/h2-5H,1H3
- Isomeric Smiles
- COC1=CN=CC=C1
- Cas Id
- Ob Score
- Mol Logp
- 1.0902
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.5380
- Polar Surface Area
- 22.1200
- Molecular Volume
- 87.8000
- Alogp
- 0.6620
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3-Methoxy Pyridine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
3-Methoxy pyridine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3-Methoxypyridine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3-methoxy pyridine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3-methoxy pyridine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
问荆
Role
TCM_name
Source
TCMBank
Preferred
No
Name
WEN JING
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Bottle-brush
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
.beta.-Methoxypyridine
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-METHOXYPYRIDINE
Role
alias
Source
HERB_v2
Preferred
No
Name
3-METHOXYPYRIDINE
Role
alias
Source
itcmdb_public
Preferred
No
Name
7295-76-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
7295-76-3
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID60223238
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID60223238
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 230-730-7
Role
alias
Source
HERB_v2
Preferred
No
Name
EINECS 230-730-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
MFCD00673022
Role
alias
Source
HERB_v2
Preferred
No
Name
MFCD00673022
Role
alias
Source
itcmdb_public
Preferred
No
Name
Pyridine, 3-methoxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
Pyridine, 3-methoxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-XV2A2D8595
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-XV2A2D8595
Role
alias
Source
HERB_v2
Preferred
No
Name
XV2A2D8595
Role
alias
Source
HERB_v2
Preferred
No
Name
XV2A2D8595
Role
alias
Source
itcmdb_public
Preferred
No
Name
beta-Methoxypyridine
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Methoxypyridine, 97%
Role
alias
Source
TCMBank
Preferred
No
Name
3-methoxypiridine
Role
alias
Source
TCMBank
Preferred
No
Name
3-methoxypyridine
Role
alias
Source
TCMBank
Preferred
No
Name
3-methyoxypyridine
Role
alias
Source
TCMBank
Preferred
No
Name
4CH-015610
Role
alias
Source
TCMBank
Preferred
No
Name
A837685
Role
alias
Source
TCMBank
Preferred
No
Name
AB0026460
Role
alias
Source
TCMBank
Preferred
No
Name
AB06864
Role
alias
Source
TCMBank
Preferred
No
Name
ABBYPHARMA AP-14-5307
Role
alias
Source
TCMBank
Preferred
No
Name
AC1L2MW1
Role
alias
Source
TCMBank
Preferred
No
Name
ACMC-209oov
Role
alias
Source
TCMBank
Preferred
No
Name
AJ-21964
Role
alias
Source
TCMBank
Preferred
No
Name
AK-76565
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS015851686
Role
alias
Source
TCMBank
Preferred
No
Name
AM20061683
Role
alias
Source
TCMBank
Preferred
No
Name
ANW-36269
Role
alias
Source
TCMBank
Preferred
No
Name
AS01010
Role
alias
Source
TCMBank
Preferred
No
Name
B-5060
Role
alias
Source
TCMBank
Preferred
No
Name
BC653137
Role
alias
Source
TCMBank
Preferred
No
Name
BP-12699
Role
alias
Source
TCMBank
Preferred
No
Name
BR-76565
Role
alias
Source
TCMBank
Preferred
No
Name
CJ-03814
Role
alias
Source
TCMBank
Preferred
No
Name
CM10357
Role
alias
Source
TCMBank
Preferred
No
Name
CS-W008119
Role
alias
Source
TCMBank
Preferred
No
Name
CTK2H9414
Role
alias
Source
TCMBank
Preferred
No
Name
DB-016016
Role
alias
Source
TCMBank
Preferred
No
Name
EBD2219223
Role
alias
Source
TCMBank
Preferred
No
Name
FT-0616019
Role
alias
Source
TCMBank
Preferred
No
Name
InChI=1/C6H7NO/c1-8-6-3-2-4-7-5-6/h2-5H,1H
Role
alias
Source
TCMBank
Preferred
No
Name
KB-32573
Role
alias
Source
TCMBank
Preferred
No
Name
KSC379I1J
Role
alias
Source
TCMBank
Preferred
No
Name
M2304
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-001-768-750
Role
alias
Source
TCMBank
Preferred
No
Name
PS-9281
Role
alias
Source
TCMBank
Preferred
No
Name
PubChem15370
Role
alias
Source
TCMBank
Preferred
No
Name
RTR-016155
Role
alias
Source
TCMBank
Preferred
No
Name
SC-19310
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL12015258
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL162478
Role
alias
Source
TCMBank
Preferred
No
Name
ST2417778
Role
alias
Source
TCMBank
Preferred
No
Name
ST51052269
Role
alias
Source
TCMBank
Preferred
No
Name
UMJSCPRVCHMLSP-UHFFFAOYSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
W-104472
Role
alias
Source
TCMBank
Preferred
No
Name
W8131
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC403175
Role
alias
Source
TCMBank
Preferred
No
Name
问荆;鹅不食草;蓟罂粟;黄花蒿
Role
TCM_name
Source
TCMBank
Preferred
No
Name
WEN JING;E BU SHI CAO;JI YING SU;HUANG HUA HAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
BottIe-brush;Small Centipeda ;Mexican Pricklepoppy ;Sweet Wormwood
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
3-Methoxypyridine问荆WEN JINGBottle-brush.beta.-Methoxypyridine7295-76-3DTXSID60223238EINECS 230-730-7MFCD00673022Pyridine, 3-methoxy-UNII-XV2A2D8595XV2A2D8595beta-Methoxypyridine3-Methoxypyridine, 97%3-methoxypiridine3-methyoxypyridine4CH-015610A837685AB0026460AB06864ABBYPHARMA AP-14-5307AC1L2MW1ACMC-209oovAJ-21964AK-76565AKOS015851686AM20061683ANW-36269AS01010B-5060BC653137BP-12699BR-76565CJ-03814CM10357CS-W008119CTK2H9414DB-016016EBD2219223FT-0616019InChI=1/C6H7NO/c1-8-6-3-2-4-7-5-6/h2-5H,1HKB-32573KSC379I1JM2304MolPort-001-768-750PS-9281PubChem15370RTR-016155SC-19310SCHEMBL12015258SCHEMBL162478ST2417778ST51052269UMJSCPRVCHMLSP-UHFFFAOYSA-NW-104472W8131ZINC403175问荆;鹅不食草;蓟罂粟;黄花蒿WEN JING;E BU SHI CAO;JI YING SU;HUANG HUA HAOBottIe-brush;Small Centipeda ;Mexican Pricklepoppy ;Sweet Wormwood
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN008854
Npass
NPC229359
Tcmid
1407431578
Sym Map
SMIT19350
Pub Chem
23719
Tcmbank
TCMBANKIN002282TCMBANKIN031864TCMBANKIN056536
Etcm Ingredient
3-Methoxy pyridine
Itcmdb Generated
ITX-INGREDIENT-2192043C1FE4ITX-INGREDIENT-E33FEF2ACAA9ITX-INGREDIENT-44829CFD5559
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.15563
Jx
2.70978
Jy
2.87019
Bic
0.62311
Cic
0.84436
Phi
1.59207
Sic
0.71854
Log D
0.665
Sc 0
8
Sc 1
8
Sc 2
9
Type
Other ingredients
Alog P
0.662
Chi 0
5.81999
Chi 1
3.93185
Chi 2
2.91228
In Ch I
InChI=1S/C6H7NO/c1-8-6-3-2-4-7-5-6/h2-5H,1H3
Mol Wt
109.128
Pmi X
13.7695
Energy
14.73
Sc 3 C
1
Sc 3 P
10
Smiles
COC1=CN=CC=C1
Zagreb
34
Chi 3 C
0.20412
Chi 3 P
2.30209
Chi V 0
4.66486
Chi V 1
2.37278
Chi V 2
1.39285
Kappa 1
6.125
Kappa 2
3.11111
Kappa 3
1.79999
Mol Log P
1.0902
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
30.364
Chi 3 Ch
0
Dipole X
-0.26622
Dipole Y
-0.26048
Dipole Z
0.00016
Iac Mean
1.5628
In Ch Ikey
UMJSCPRVCHMLSP-UHFFFAOYSA-N
Is Chiral
0
Suppress
0
Tcm Name
问荆
Admet Bbb
-0.269
Chi V 3 C
0.06804
Chi V 3 P
0.8701
Es Sum D O
0
Es Sum T N
0
E Adj Equ
54.8575
E Adj Mag
75.0586
Hba Count
2
Hbd Count
0
Iac Total
23.4421
Jurs Rasa
0.80796
Jurs Rncg
0.51166
Jurs Rncs
11.9514
Jurs Rpcg
0.42365
Jurs Rpcs
2.76271
Jurs Rpsa
0.19203
Jurs Sasa
246.918
Jurs Tasa
199.501
Jurs Tpsa
47.4169
Num Atoms
8
Num Bonds
8
Num Rings
1
Shadow Xy
33.52
Shadow Xz
22.061
Shadow Yz
15.2141
Shadow Nu
2.4206
Tcm Name2
WEN JING
V Adj Equ
51.9218
V Adj Mag
64
Mol2 Path
/TCM_database/2007_3d_all/14081.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
0.37245
Es Sum Aa N
3.83
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
4.851
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
5.25064
Kappa 2 Am
2.42572
Kappa 3 Am
1.29314
Num Hdonors
0
Num Chains
1
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
7.063
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.798
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
1.622
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
19.7274
Jurs Dpsa 3
22.5034
Jurs Fnsa 1
0.46005
Jurs Fnsa 2
-0.31263
Jurs Fnsa 3
-0.06785
Jurs Fpsa 1
0.53994
Jurs Fpsa 2
0.11836
Jurs Fpsa 3
0.02329
Jurs Pnsa 1
113.595
Jurs Pnsa 2
-77.1917
Jurs Pnsa 3
-16.7515
Jurs Ppsa 1
133.322
Jurs Ppsa 3
5.75194
Jurs Wnsa 1
28.0486
Jurs Wnsa 2
-19.06
Jurs Wnsa 3
-4.13624
Jurs Wpsa 1
32.9196
Jurs Wpsa 3
1.42025
Num Pi Bonds
0
Tcm Name En
Bottle-brush
Admet Psa 2 D
20.191
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
0
Es Count Ss O
1
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
0
Admet Alog P98
0.663
Admet Ext Ppb
-5.39517
Drug Likeness
0.538
Es Count Aa Ch
4
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
1
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
1.40708
Shadow Xyfrac
0.69444
Shadow Xzfrac
0.78835
Shadow Yzfrac
0.76296
Strain Energy
15.3
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
280.166
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
8.23023
Shadow Ylength
5.86481
Shadow Zlength
3.40007
Admet Bbb Level
2
Isomeric Smiles
COC1=CN=CC=C1
Molecular Savol
246.757
Num Atom Classes
8
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-5.72366
Admet Solubility
-1.124
Canonical Smiles
COC1=CN=CC=C1
Herb Alias Names
3-METHOXYPYRIDINE7295-76-3Pyridine, 3-methoxy-beta-Methoxypyridine.beta.-MethoxypyridineMFCD00673022UNII-XV2A2D8595XV2A2D8595EINECS 230-730-7DTXSID60223238
Minimized Energy
-0.57
Molecular Weight
109.050
Molecular Volume
87.8
Molecular Weight
109.13 g/mol
Num Macro Chains
0
Molecular Formula
C6H7NO
Molecular Formula
C6H7NO
Molecular Formula
C6H7NO
Num Rotatable Bonds
1
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
1
Molecular Polar Sasa
36.9077
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-0.988
Admet Ext Hepatotoxic
-1.2731
Admet Unknown Alog P98
0
Molecular Surface Area
128.99
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
1
Admet Solubility Level
4
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
2
Molecular Polar Surface Area
22.12
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.131
Admet Ext Ppb Applicability#Md
7.92995
Fda Maximum Daily Dose (Fdamdd)
0.038
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
12.8561
Admet Ext Ppb Applicability#Mdpvalue
0.999992
Molecular Fractional Polar Surface Area
0.171
Admet Ext Hepatotoxic Applicability#Md
9.31017
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000427
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.309039
Quantitative Estimate Of Drug Likeness（Qed）
0.538