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Herb: 5Ingredient: 1Target: 3Links: 8
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 11305
- Core Entity Id
- 15732
- Source Entity Count
- 1
- Preferred Name
- Arecaine
- Name En
- Pubchem Id
- 10355
- Smiles Canonical
- CN1CCC=C(C1)C(=O)O
- Molecular Formula
- C7H11NO2
- Molecular Weight
- 141.1700
- Inchikey
- DNJFTXKSFAMXQF-UHFFFAOYSA-N
- Inchi
- InChI=1S/C7H11NO2/c1-8-4-2-3-6(5-8)7(9)10/h3H,2,4-5H2,1H3,(H,9,10)
- Isomeric Smiles
- CN1CCC=C(C1)C(=O)O
- Cas Id
- Ob Score
- 84.3432
- Mol Logp
- 0.3329
- Num H Donors
- 1
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.5720
- Polar Surface Area
- 40.5400
- Molecular Volume
- 122.1000
- Alogp
- -2.5180
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Arecaine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Arecaine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Arecaine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
arecaine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1,2,5,6-Tetrahydro-1-methyl-3-pyridinecarboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
1,2,5,6-Tetrahydro-1-methyl-3-pyridinecarboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,2,5,6-Tetrahydro-1-methylnicotinic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
1,2,5,6-Tetrahydro-1-methylnicotinic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-Methyl-1,2,5,6-tetrahydropyridine-3-carboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-Methyl-1,2,5,6-tetrahydropyridine-3-carboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
1-methyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-methyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
499-04-7
Role
alias
Source
HERB_v2
Preferred
No
Name
499-04-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
Arecaidine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Arecaidine
Role
alias
Source
HERB_v2
Preferred
No
Name
Methylguvacine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methylguvacine
Role
alias
Source
HERB_v2
Preferred
No
Name
N-Methylguvacine
Role
alias
Source
HERB_v2
Preferred
No
Name
N-Methylguvacine
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC 76017
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 76017
Role
alias
Source
itcmdb_public
Preferred
No
Name
槟榔
Role
TCM_name
Source
TCMBank
Preferred
No
Name
BING LANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
BetenutpaIm
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1,2,5,6-Tetrahydro-1-methyl-3-pyridinecarboxylic acid1,2,5,6-Tetrahydro-1-methylnicotinic acid1-Methyl-1,2,5,6-tetrahydropyridine-3-carboxylic acid1-methyl-3,6-dihydro-2H-pyridine-5-carboxylic acid499-04-7ArecaidineMethylguvacineN-MethylguvacineNSC 76017槟榔BING LANGBetenutpaIm
Cross References
Trusted external identifiers retained for this final record.
Cas
499-04-7
Herb
HBIN016692HBIN016693
Tcmid
165423576
Tcmsp
MOL005833
Sym Map
SMIT01811SMIT07536SMIT14365
Tcm Id
1442414425144261442714428144291443017687176881768917690176911769217693176941769517696176972165621657216582165921660216612166266906691
Pub Chem
10355
Tcmbank
TCMBANKIN061313TCMBANKIN055140
Etcm Ingredient
Arecaidine
Itcmdb Generated
ITX-INGREDIENT-09840A47209DITX-INGREDIENT-DAE30E8129A3
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.12192
Jx
2.49503
Jy
2.631
Bic
0.87083
Cic
0.19999
Phi
2.18945
Sic
0.93979
Log D
-2.175
Sc 0
10
Sc 1
10
Sc 2
13
Type
Other ingredients
Alog P
-2.518
Chi 0
7.56047
Chi 1
4.69837
Chi 2
4.27587
In Ch I
InChI=1S/C7H11NO2/c1-8-4-2-3-6(5-8)7(9)10/h3H,2,4-5H2,1H3,(H,9,10)
Mol Wt
141.17
Pmi X
27.8337
Energy
2.85
Sc 3 C
3
Sc 3 P
14
Smiles
CN1CCC=C(C1)C(=O)O
Zagreb
46
Chi 3 C
0.78867
Chi 3 P
2.91976
Chi V 0
6.00134
Chi V 1
3.30787
Chi V 2
2.56097
Kappa 1
8.1
Kappa 2
3.40828
Kappa 3
2.28571
Mol Log P
0.3328999999999999
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
33.272
Chi 3 Ch
0
Dipole X
-0.18068
Dipole Y
-1.75609
Dipole Z
0.26189
Iac Mean
1.54921
In Ch Ikey
DNJFTXKSFAMXQF-UHFFFAOYSA-N
Is Chiral
0
Ob Score
84.34318559
Suppress
1
Tcm Name
槟榔
Admet Bbb
-0.65
Chi V 3 C
0.37131
Chi V 3 P
1.61651
Es Sum D O
10.404
Es Sum T N
0
E Adj Equ
82.6746
E Adj Mag
122.211
Hba Count
1
Hbd Count
0
Iac Total
32.5334
Jurs Rasa
0.62237
Jurs Rncg
0.32877
Jurs Rncs
15.9227
Jurs Rpcg
0.81566
Jurs Rpcs
8.6682
Jurs Rpsa
0.37762
Jurs Sasa
291.828
Jurs Tasa
181.628
Jurs Tpsa
110.2
Num Atoms
10
Num Bonds
10
Num Rings
1
Shadow Xy
41.2734
Shadow Xz
25.6651
Shadow Yz
19.9671
Shadow Nu
2.19415
Tcm Name2
BING LANG
V Adj Equ
72.1928
V Adj Mag
86.4386
Mol2 Path
/TCM_database/2003_3d_all/589.mol2
Reference
2, 658
Chi V 3 Ch
0
Dipole Mag
1.78467
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
8.561
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
7.43718
Kappa 2 Am
2.94392
Kappa 3 Am
1.91404
Num Hdonors
1
Num Chains
3
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
1
Num Rings7
0
Num Rings8
0
Es Count D O
1
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
1.793
Es Sum Dss C
-0.264
Es Sum S Ch3
1.926
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
2.003
Jurs Dpsa 1
-160.921
Jurs Dpsa 3
36.8513
Jurs Fnsa 1
0.77571
Jurs Fnsa 2
-0.7741
Jurs Fnsa 3
-0.11312
Jurs Fpsa 1
0.22428
Jurs Fpsa 2
0.07889
Jurs Fpsa 3
0.01316
Jurs Pnsa 1
226.375
Jurs Pnsa 2
-225.903
Jurs Pnsa 3
-33.0106
Jurs Ppsa 1
65.4536
Jurs Ppsa 3
3.84072
Jurs Wnsa 1
66.0624
Jurs Wnsa 2
-65.9248
Jurs Wnsa 3
-9.63342
Jurs Wpsa 1
19.1012
Jurs Wpsa 3
1.12083
Num Pi Bonds
0
Tcm Name En
BetenutpaIm
Admet Psa 2 D
41.468
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
2.406
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
1
Admet Alog P98
0.517
Admet Ext Ppb
-2.64049
Drug Likeness
0.572
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
1
Es Count Dss C
2
Es Count S Ch3
1
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
0
Es Count Sss N
1
Es Sum Sssss P
0
Num Hacceptors
2
Num Fragments
1
Num Hydrogens
11
Num Ring Bonds
6
Organic Count
10
Rad Of Gyration
1.58311
Shadow Xyfrac
0.68701
Shadow Xzfrac
0.73051
Shadow Yzfrac
0.72925
Strain Energy
2.35
Es Count Ss Ch2
3
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
141.079
Molecular Sasa
311.144
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
8.77989
Shadow Ylength
6.84252
Shadow Zlength
4.00148
Admet Bbb Level
3
Isomeric Smiles
CN1CCC=C(C1)C(=O)O
Molecular Savol
271.167
Molecule Weight
141.19
Num Atom Classes
10
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.22785
Admet Solubility
-0.786
Canonical Smiles
CN1CCC=C(C1)C(=O)O
Herb Alias Names
Arecaidine499-04-7Methylguvacine1-Methyl-1,2,5,6-tetrahydropyridine-3-carboxylic acidN-Methylguvacine1-methyl-3,6-dihydro-2H-pyridine-5-carboxylic acid1,2,5,6-Tetrahydro-1-methylnicotinic acidNSC 760171,2,5,6-Tetrahydro-1-methyl-3-pyridinecarboxylic acid
Minimized Energy
0.5
Molecular Weight
141.080
Molecular Volume
122.1
Molecular Weight
141.17 g/mol
Molecule Formula
C7H11NO2
Num Macro Chains
0
Molecular Formula
C7H11NO2
Molecular Formula
C7H11NO2
Molecular Formula
C7H11NO2
Num Rotatable Bonds
1
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
10
Num Explicit Bonds
10
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
1811.0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
1
Molecular Polar Sasa
74.1172
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-0.333
Admet Ext Hepatotoxic
-5.49461
Admet Unknown Alog P98
0
Molecular Surface Area
162.61
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
3
Molecular Polar Surface Area
40.54
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.238
Admet Ext Ppb Applicability#Md
11.0578
Fda Maximum Daily Dose (Fdamdd)
0.008
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
14.5753
Admet Ext Ppb Applicability#Mdpvalue
0.456691
Molecular Fractional Polar Surface Area
0.249
Admet Ext Hepatotoxic Applicability#Md
9.27343
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000006
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.325378
Quantitative Estimate Of Drug Likeness（Qed）
0.530