Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Ingredient: 1Target: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 45574
- Core Entity Id
- 88585
- Source Entity Count
- 1
- Preferred Name
- ephedrine hydrochloridum
- Name En
- Pubchem Id
- 62947
- Smiles Canonical
- CN[C@H](C)[C@H](O)c1ccccc1.Cl
- Molecular Formula
- C10H16ClNO
- Molecular Weight
- 201.6930
- Inchikey
- BALXUFOVQVENIU-SCYNACPDSA-N
- Inchi
- InChI=1S/C10H15NO.ClH/c1-8(11-2)10(12)9-6-4-3-5-7-9;/h3-8,10-12H,1-2H3;1H/t8-,10+;/m1./s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 1.6160
- Num H Donors
- 2
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 3
- Drug Likeness
- Polar Surface Area
- 32.2600
- Molecular Volume
- 174.9200
- Alogp
- 1.6160
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
ephedrine hydrochloridum
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
ephedrine hydrochloridum
Role
preferred
Source
TCMBank
Preferred
Yes
Name
苦蔘
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Sophora flavescens
Role
TCM_name_en
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
2.清热燥湿药(10-10)
Role
level2_name
Source
TCMBank
Preferred
No
Name
heat-clearing and dampness-drying medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
苦蔘Sophora flavescens2.清热药(64-64)heat-clearing medicinal2.清热燥湿药(10-10)heat-clearing and dampness-drying medicinal
Cross References
Trusted external identifiers retained for this final record.
Tcmbank
TCMBANKIN018849
Etcm Ingredient
ephedrine hydrochloridum
Itcmdb Generated
ITX-INGREDIENT-3343CC6A296AITX-INGREDIENT-45A4C4584619
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.85538
Jx
2.65771
Jy
2.72748
Bic
0.73085
Cic
0.72957
Phi
3.25867
Sic
0.79649
Log D
0.437
Sc 0
12
Sc 1
12
Sc 2
15
Alog P
1.616
Chi 0
8.97469
Chi 1
5.75321
Chi 2
4.64273
Pmi X
38.3934
Energy
14
Sc 3 C
3
Sc 3 P
18
Smiles
c1([H])c([H])c([H])c([C@]([C@]([H])(N([H])C([H])([H])[H])C([H])([H])[H])(O[H])[H])c([H])c1[H].Cl[H]
Zagreb
54
37 Flag
37
Chi 3 C
0.59481
Chi 3 P
3.93491
Chi V 0
7.48866
Chi V 1
4.15691
Chi V 2
2.93287
C Count
10
Kappa 1
10.0833
Kappa 2
4.88888
Kappa 3
2.77777
N Count
1
O Count
1
P Count
0
Sc 3 Ch
0
S Count
0
Alog P Mr
56.623
Chi 3 Ch
0
Dipole X
-0.86636
Dipole Y
-0.2748
Dipole Z
-0.77384
Iac Mean
1.35404
Is Chiral
0
Tcm Name
苦蔘
Admet Bbb
-0.305
Chi V 3 C
0.33742
Chi V 3 P
2.07004
Es Sum D O
0
Es Sum T N
0
E Adj Equ
106.313
E Adj Mag
147.207
Hba Count
0
Hbd Count
2
Iac Total
36.5593
Jurs Rasa
0.85747
Jurs Rncg
0.35781
Jurs Rncs
13.035
Jurs Rpcg
0.73478
Jurs Rpcs
7.80865
Jurs Rpsa
0.14252
Jurs Sasa
329.272
Jurs Tasa
282.344
Jurs Tpsa
46.9282
Num Atoms
13
Num Bonds
12
Num Rings
1
Shadow Xy
48.5663
Shadow Xz
33.1473
Shadow Yz
23.0026
Shadow Nu
2.0581
V Adj Equ
93.6032
V Adj Mag
110.039
Mol2 Path
/TCM_database/2.清热药(64-64)/2.清热燥湿药(10-10)/苦蔘/structure/ephedrine hydrochloridum.mol2
Chi V 3 Ch
0
Dipole Mag
1.19369
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
9.726
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
9.22976
Kappa 2 Am
4.23673
Kappa 3 Am
2.3147
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
9.665
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.957
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
3.8
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
3.013
Es Sum Sss N
0
Jurs Dpsa 1
-291.594
Jurs Dpsa 3
30.9609
Jurs Fnsa 1
0.94278
Jurs Fnsa 2
-1.01901
Jurs Fnsa 3
-0.09015
Jurs Fpsa 1
0.05721
Jurs Fpsa 2
0.00732
Jurs Fpsa 3
0.00388
Jurs Pnsa 1
310.433
Jurs Pnsa 2
-335.53
Jurs Pnsa 3
-29.6831
Jurs Ppsa 1
18.839
Jurs Ppsa 3
1.27787
Jurs Wnsa 1
102.217
Jurs Wnsa 2
-110.481
Jurs Wnsa 3
-9.77382
Jurs Wpsa 1
6.20317
Jurs Wpsa 3
0.42076
Num Pi Bonds
0
Tcm Name En
Sophora flavescens
Level1 Name
2.清热药(64-64)
Level2 Name
2.清热燥湿药(10-10)
Admet Psa 2 D
33.625
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
0
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.331
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
2
Num H Donors
2
Admet Alog P98
1.234
Admet Ext Ppb
-6.2741
Es Count Aa Ch
5
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
2
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
1
Es Count Sss N
0
Es Sum Sssss P
0
Num Fragments
2
Num Hydrogens
16
Num Ring Bonds
6
Organic Count
13
Rad Of Gyration
1.93415
Shadow Xyfrac
0.712
Shadow Xzfrac
0.7075
Shadow Yzfrac
0.69404
Strain Energy
15.1
Es Count Ss Ch2
0
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
201.092
Molecular Sasa
372.791
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
9.81961
Shadow Ylength
6.94641
Shadow Zlength
4.77119
Level1 Name En
heat-clearing medicinal
Level2 Name En
heat-clearing and dampness-drying medicinal
Admet Bbb Level
2
Molecular Savol
325.695
Num Atom Classes
11
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
2.82856
Admet Solubility
-1.169
Minimized Energy
-1.1
Molecular Weight
201.090
Molecular Volume
174.92
Molecular Weight
201.693
Num Macro Chains
0
Molecular Formula
C10H16ClNO
Molecular Formula
C10H16ClNO
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
13
Num Explicit Bonds
12
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
3
Molecular Polar Sasa
67.2402
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-1.782
Admet Ext Hepatotoxic
-10.067
Admet Unknown Alog P98
0
Molecular Surface Area
235.68
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
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
32.26
Admet Ext Cyp2 D6#Prediction
1
Molecular Fractional Polar Sasa
0.18
Admet Ext Ppb Applicability#Md
11.0435
Fda Maximum Daily Dose (Fdamdd)
0.871
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
20.4702
Admet Ext Ppb Applicability#Mdpvalue
0.464114
Molecular Fractional Polar Surface Area
0.136
Admet Ext Hepatotoxic Applicability#Md
9.18593
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.36578
Quantitative Estimate Of Drug Likeness（Qed）
0.708