Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Trial: 1Herb: 12Ingredient: 1Meta-analysis: 9Target: 12Links: 34
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 14398
- Core Entity Id
- 19170
- Source Entity Count
- 1
- Preferred Name
- Chuanxiongzine
- Name En
- Pubchem Id
- 14296
- Smiles Canonical
- CC1=C(N=C(C(=N1)C)C)C
- Molecular Formula
- C8H12N2
- Molecular Weight
- 136.1980
- Inchikey
- FINHMKGKINIASC-UHFFFAOYSA-N
- Inchi
- InChI=1S/C8H12N2/c1-5-6(2)10-8(4)7(3)9-5/h1-4H3
- Isomeric Smiles
- CC1=C(N=C(C(=N1)C)C)C
- Cas Id
- Ob Score
- 20.0069
- Mol Logp
- 1.7103
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.5420
- Polar Surface Area
- 25.7800
- Molecular Volume
- 124.5000
- Alogp
- 0.6590
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2,3,5,6-Tetramethyl-Pyrazine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Chuanxiongzine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Chuanxiongzine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Chuanxiongzine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Chuanxiongzine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Chuanxiongzine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Tetramethylpyrazine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Tetramethylpyrazine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Tetramethylpyrazine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
ligustrazine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
麻黄(草麻黄)
Role
TCM_name
Source
TCMBank
Preferred
No
Name
MA HUANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Chinese Ephedra
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
1124-11-4
Role
alias
Source
HERB_v2
Preferred
No
Name
1124-11-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,3,5,6-Tetramethylpyrazine
Role
alias
Source
HERB_v2
Preferred
No
Name
2,3,5,6-Tetramethylpyrazine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Bs factor
Role
alias
Source
itcmdb_public
Preferred
No
Name
Bs factor
Role
alias
Source
HERB_v2
Preferred
No
Name
Chuanxiongzine
Role
alias
Source
HERB_v2
Preferred
No
Name
Chuanxiongzine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ligustrazine
Role
alias
Source
HERB_v2
Preferred
No
Name
Ligustrazine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Liqustrazine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Liqustrazine
Role
alias
Source
HERB_v2
Preferred
No
Name
Pyrazine, tetramethyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
Pyrazine, tetramethyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
TETRAMETHYLPYRAZINE
Role
alias
Source
itcmdb_public
Preferred
No
Name
TETRAMETHYLPYRAZINE
Role
alias
Source
HERB_v2
Preferred
No
Name
Tetramethylpyrazin
Role
alias
Source
HERB_v2
Preferred
No
Name
Tetramethylpyrazin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Tetrapyrazine
Role
alias
Source
HERB_v2
Preferred
No
Name
Tetrapyrazine
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2,3,5,6-Tetramethyl-PyrazineTetramethylpyrazineligustrazine麻黄(草麻黄)MA HUANGChinese Ephedra1124-11-42,3,5,6-TetramethylpyrazineBs factorLiqustrazinePyrazine, tetramethyl-TetramethylpyrazinTetrapyrazine
Cross References
Trusted external identifiers retained for this final record.
Cas
1124-11-4
Hit
C0598
Herb
HBIN020511HBIN033204HBIN046103
Npass
NPC284039
Tcmid
23142234892422824520327153633
Tcmsp
MOL002202
Sym Map
SMIT00144SMIT02487SMIT14668SMIT18640SMIT19593
Tcm Id
1158311584115851165211653116541165512123136691367013671136721367313674136751367614183141841418514682146831468415419154971702317081170821712617127173951884118842188432072620727207282209323721237222372323724239992400024001240022400324004240052400624007240082400924010240112401224013534
Pub Chem
14296
Tcmbank
TCMBANKIN052810TCMBANKIN059759
Drug Bank
DB01643
Etcm Ingredient
Chuanxiongzine
Itcmdb Generated
ITX-INGREDIENT-A277E6180596ITX-INGREDIENT-AA12C358C3EEITX-INGREDIENT-B7B2F5407D28ITX-INGREDIENT-D0BDF22E043A
Attributes
Merged source attributes and domain-specific metadata.
Ic
1.52192
Jx
3.18691
Jy
3.30995
Bic
0.41128
Cic
1.8
Phi
1.70215
Sic
0.45814
Log D
0.659
Sc 0
10
Sc 1
10
Sc 2
14
Type
Other ingredients
Alog P
0.659
Chi 0
7.72361
Chi 1
4.60906
Chi 2
4.38053
In Ch I
InChI=1S/C8H12N2/c1-5-6(2)10-8(4)7(3)9-5/h1-4H3
Mol Wt
136.198
Pmi X
29.6319
Energy
14.17
Sc 3 C
4
Sc 3 P
16
Smiles
CC1=C(N=C(C(=N1)C)C)Cc1(C([H])([H])[H])nc(C([H])([H])[H])c(C([H])([H])[H])nc1C([H])([H])[H]
Zagreb
48
Chi 3 C
0.9428
Chi 3 P
3.42994
Chi V 0
6.89442
Chi V 1
3.39442
Chi V 2
2.56524
Kappa 1
8.1
Kappa 2
2.93877
Kappa 3
1.75
Mol Log P
1.71028
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
40.11
Chi 3 Ch
0
Dipole X
-0.06683
Dipole Y
-0.03859
Dipole Z
0.00007
Iac Mean
1.32217
In Ch Ikey
FINHMKGKINIASC-UHFFFAOYSA-N
Is Chiral
0
Ob Score
20.00690920.0069091520.007
Suppress
01
Tcm Name
麻黄(草麻黄)
Admet Bbb
-0.307
Chi V 3 C
0.44721
Chi V 3 P
1.71803
Es Sum D O
0
Es Sum T N
0
E Adj Equ
85.5451
E Adj Mag
134.606
Hba Count
2
Hbd Count
0
Iac Total
29.0879
Jurs Rasa
0.88471
Jurs Rncg
0.43099
Jurs Rncs
7.44712
Jurs Rpcg
0.25
Jurs Rpcs
1.87182
Jurs Rpsa
0.11528
Jurs Sasa
301.663
Jurs Tasa
266.886
Jurs Tpsa
34.7762
Num Atoms
10
Num Bonds
10
Num Rings
1
Shadow Xy
42.8643
Shadow Xz
22.7256
Shadow Yz
16.8798
Shadow Nu
2.44429
Tcm Name2
MA HUANG
V Adj Equ
72.1928
V Adj Mag
86.4386
Mol2 Path
/TCM_database/2003_3d_all/1402.mol2
Reference
2, 4, 658, 660, 5017, 5501, 5508
Chi V 3 Ch
0
Dipole Mag
0.07716
Es Sum Aa N
8.62
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
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
7.19013
Kappa 2 Am
2.36734
Kappa 3 Am
1.34019
Num Hdonors
0
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
0
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
4.122
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
7.923
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-244.662
Jurs Dpsa 3
15.3908
Jurs Fnsa 1
0.90552
Jurs Fnsa 2
-0.535
Jurs Fnsa 3
-0.04547
Jurs Fpsa 1
0.09447
Jurs Fpsa 2
0.02222
Jurs Fpsa 3
0.00555
Jurs Pnsa 1
273.163
Jurs Pnsa 2
-161.387
Jurs Pnsa 3
-13.7144
Jurs Ppsa 1
28.5001
Jurs Ppsa 3
1.67641
Jurs Wnsa 1
82.4029
Jurs Wnsa 2
-48.6845
Jurs Wnsa 3
-4.13713
Jurs Wpsa 1
8.59741
Jurs Wpsa 3
0.50571
Num Pi Bonds
0
Tcm Name En
Chinese Ephedra
Admet Psa 2 D
22.521
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
0
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
0
Admet Alog P98
0.659
Admet Ext Ppb
-3.72092
Drug Likeness
0.542
Es Count Aa Ch
0
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
4
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
4
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
12
Num Ring Bonds
6
Organic Count
10
Rad Of Gyration
1.40983
Shadow Xyfrac
0.80803
Shadow Xzfrac
0.80423
Shadow Yzfrac
0.77777
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
136.1
Molecular Sasa
318.293
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
8.3108
Shadow Ylength
6.38295
Shadow Zlength
3.40008
Admet Bbb Level
2
Isomeric Smiles
CC1=C(N=C(C(=N1)C)C)C
Molecular Savol
277.138
Molecule Weight
136.197|136.22
Num Atom Classes
3
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.75075
Admet Solubility
-1.507
Canonical Smiles
CC1=C(N=C(C(=N1)C)C)C
Herb Alias Names
2,3,5,6-TetramethylpyrazineTETRAMETHYLPYRAZINE1124-11-4LigustrazinePyrazine, tetramethyl-Bs factorTetrapyrazineTetramethylpyrazinLiqustrazine
Minimized Energy
-1.13
Molecular Weight
136.100
Molecular Volume
124.5
Molecular Weight
136.19 g/mol136.194
Molecule Formula
C8H12N2
Num Macro Chains
0
Molecular Formula
C8H12N2
Molecular Formula
C8H12N2
Molecular Formula
C8H12N2
Num Rotatable Bonds
0
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
10
Num Explicit Bonds
10
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
144.0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
45.1026
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-2.244
Admet Ext Hepatotoxic
-0.877121
Admet Unknown Alog P98
0
Molecular Surface Area
178.4
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
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
25.78
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.141
Admet Ext Ppb Applicability#Md
8.46877
Fda Maximum Daily Dose (Fdamdd)
0.015
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
15.3046
Admet Ext Ppb Applicability#Mdpvalue
0.99977
Molecular Fractional Polar Surface Area
0.144
Admet Ext Hepatotoxic Applicability#Md
8.78379
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000001
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.56706
Quantitative Estimate Of Drug Likeness（Qed）
0.542