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Herb: 2Ingredient: 1Links: 2
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 2144
- Core Entity Id
- 5572
- Source Entity Count
- 1
- Preferred Name
- 2-methyl-3-(2',3',4'-trihydroxy-butyl)pyrazine
- Name En
- Pubchem Id
- Smiles Canonical
- Molecular Formula
- C9H14N2O3
- Molecular Weight
- 198.2190
- Inchikey
- Inchi
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- -1.3520
- Num H Donors
- 3
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 4
- Drug Likeness
- Polar Surface Area
- 86.4700
- Molecular Volume
- 163.9500
- Alogp
- -1.3520
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2-Methyl-3-(2',3',4'-trihydroxybutyl)pyrazine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2-methyl-3-(2',3',4'-trihydroxy-butyl)pyrazine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2-methyl-3-(2',3',4'-trihydroxy-butyl)pyrazine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2-methyl-3-(2',3',4'-trihydroxy-butyl)pyrazine
Role
preferred
Source
TCMBank
Preferred
Yes
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
Name
2-methyl-3-(2',3',4'-trihydroxybutyl)pyrazine
Role
alias
Source
HERB_v2
Preferred
No
Name
2-methyl-3-(2',3',4'-trihydroxybutyl)pyrazine
Role
alias
Source
TCMBank
Preferred
No
Name
2-methyl-3-(2',3',4'-trihydroxybutyl)pyrazine
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2-Methyl-3-(2',3',4'-trihydroxybutyl)pyrazine掌叶半夏ZHANG YE BAN XIAPedate Pinellia
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN005961
Tcmid
1477231690
Tcmbank
TCMBANKIN001485TCMBANKIN041764
Etcm Ingredient
2-Methyl-3-(2',3',4'-trihydroxy-butyl)pyrazine2-Methyl-3-(2',3',4'-trihydroxybutyl)pyrazine
Itcmdb Generated
ITX-INGREDIENT-3F1B8BAC2BF9ITX-INGREDIENT-8DFB811F61B3ITX-INGREDIENT-E02B5DFC8CDC
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.23592
Jx
2.53426
Jy
2.67807
Bic
0.79167
Cic
0.57142
Phi
3.93758
Sic
0.84991
Log D
-1.352
Sc 0
14
Sc 1
14
Sc 2
18
Alog P
-1.352
Chi 0
10.552
Chi 1
6.64706
Chi 2
5.62033
Pmi X
42.631
Energy
14.9
Sc 3 C
4
Sc 3 P
21
Zagreb
64
Chi 3 C
0.87377
Chi 3 P
4.579
Chi V 0
7.95968
Chi V 1
4.38295
Chi V 2
3.10983
Kappa 1
12.0714
Kappa 2
5.77777
Kappa 3
3.59183
Sc 3 Ch
0
Alog P Mr
49.253
Chi 3 Ch
0
Dipole X
2.65957
Dipole Y
2.46314
Dipole Z
0.05494
Iac Mean
1.64352
Is Chiral
0
Tcm Name
掌叶半夏
Chi V 3 C
0.40167
Chi V 3 P
2.01655
Es Sum D O
0
Es Sum T N
0
E Adj Equ
134.857
E Adj Mag
186.117
Hba Count
2
Hbd Count
3
Iac Total
46.0187
Jurs Rasa
0.58618
Jurs Rncg
0.23047
Jurs Rncs
11.6559
Jurs Rpcg
0.20782
Jurs Rpcs
2.15839
Jurs Rpsa
0.41381
Jurs Sasa
363.821
Jurs Tasa
213.268
Jurs Tpsa
150.553
Num Atoms
14
Num Bonds
14
Num Rings
1
Shadow Xy
55.9874
Shadow Xz
38.2582
Shadow Yz
24.8991
Shadow Nu
2.59837
Tcm Name2
ZHANG YE BAN XIA
V Adj Equ
115.968
V Adj Mag
134.606
Mol2 Path
/TCM_database/2003_3d_all/5886.mol2/TCM_database/2007_3d_all/14780.mol2
Reference
477
Chi V 3 Ch
0
Dipole Mag
3.62539
Es Sum Aa N
8.019
Es Sum Aa O
0
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
27.154
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
11.0372
Kappa 2 Am
4.99459
Kappa 3 Am
3.00302
Num Chains
4
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
3.091
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.351
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
1.778
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-56.1167
Jurs Dpsa 3
65.0728
Jurs Fnsa 1
0.57712
Jurs Fnsa 2
-0.9854
Jurs Fnsa 3
-0.15513
Jurs Fpsa 1
0.42287
Jurs Fpsa 2
0.21018
Jurs Fpsa 3
0.02373
Jurs Pnsa 1
209.969
Jurs Pnsa 2
-358.507
Jurs Pnsa 3
-56.4392
Jurs Ppsa 1
153.852
Jurs Ppsa 3
8.63367
Jurs Wnsa 1
76.3911
Jurs Wnsa 2
-130.432
Jurs Wnsa 3
-20.5338
Jurs Wpsa 1
55.9747
Jurs Wpsa 3
3.14111
Num Pi Bonds
0
Tcm Name En
Pedate Pinellia
Admet Psa 2 D
84.968
Es Count Aa N
2
Es Count Aa O
0
Es Count D Nh
0
Es Count Dd C
0
Es Count Ds N
0
Es Count S Oh
3
Es Count Ss O
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.263
Es Sum Ss Nh2
0
Es Sum Sss Ch
-2.133
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
5
Num H Donors
3
Admet Alog P98
-1.352
Admet Ext Ppb
-10.2212
Es Count Aa Ch
2
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 Fragments
1
Num Hydrogens
14
Num Ring Bonds
6
Organic Count
14
Rad Of Gyration
2.47917
Shadow Xyfrac
0.62675
Shadow Xzfrac
0.7
Shadow Yzfrac
0.72425
Strain Energy
16.8
Es Count Ss Ch2
2
Es Count Ss Nh2
0
Es Count Sss Ch
2
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
198.1
Molecular Sasa
379.015
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
11.9169
Shadow Ylength
7.49598
Shadow Zlength
4.5863
Admet Bbb Level
4
Molecular Savol
331.117
Num Atom Classes
14
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-5.00839
Admet Solubility
1.294
Herb Alias Names
2-methyl-3-(2',3',4'-trihydroxybutyl)pyrazine
Minimized Energy
-1.9
Molecular Weight
198.100
Molecular Volume
163.95
Molecular Weight
198.219
Num Macro Chains
0
Molecular Formula
C9H14N2O3
Molecular Formula
C9H14N2O3
Molecular Formula
C9H14N2O3
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
14
Num Explicit Bonds
14
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
4
Molecular Polar Sasa
151.607
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-0.953
Admet Ext Hepatotoxic
-4.76835
Admet Unknown Alog P98
0
Molecular Surface Area
220.78
Num Explicit Hydrogens
0
Num H Donors Lipinski
3
Num Pseudo Stereo Atoms
0
Admet Absorption Level
1
Admet Solubility Level
5
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
5
Molecular Polar Surface Area
86.47
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.4
Admet Ext Ppb Applicability#Md
12.5952
Fda Maximum Daily Dose (Fdamdd)
0.042
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
15.1923
Admet Ext Ppb Applicability#Mdpvalue
0.020331
Molecular Fractional Polar Surface Area
0.391
Admet Ext Hepatotoxic Applicability#Md
9.49799
Admet Ext Cyp2 D6 Applicability#Mdpvalue
1e-06
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.232271
Quantitative Estimate Of Drug Likeness（Qed）
0.580