ITCMDBv1
IngredientID 41121

(1R,2S)-ephedrine

C10H15NO

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Herb: 3Ingredient: 1Target: 12Links: 15
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
41121
Core Entity Id
84132
Source Entity Count
1
Preferred Name
(1R,2S)-ephedrine
Name En
Pubchem Id
9294
Smiles Canonical
CN[C@@H](C)[C@H](O)c1ccccc1
Molecular Formula
C10H15NO
Molecular Weight
165.2320
Inchikey
KWGRBVOPPLSCSI-WPRPVWTQSA-N
Inchi
InChI=1S/C10H15NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-8,10-12H,1-2H3/t8-,10-/m0/s1
Isomeric Smiles
Cas Id
Ob Score
Mol Logp
1.2340
Num H Donors
2
Num H Acceptors
2
Num Rotatable Bonds
3
Drug Likeness
Polar Surface Area
32.2600
Molecular Volume
148.5100
Alogp
1.2340

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
(1R,2S)-ephedrine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
麻黄根
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Ephedra sinica Stapf
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Ephedra Root
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
14.收涩药(17-17)
Role
level1_name
Source
TCMBank
Preferred
No
Name
astringent medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
1.固表止汗(3-3)
Role
level2_name
Source
TCMBank
Preferred
No
Name
anhidrotic medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

麻黄根Ephedra sinica StapfEphedra Root14.收涩药(17-17)astringent medicinal1.固表止汗(3-3)anhidrotic medicinal

Cross References

Trusted external identifiers retained for this final record.

Tcmbank
TCMBANKIN003466
Itcmdb Generated
ITX-INGREDIENT-CCF2F9C0BD56

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
0.055
Sc 0
12
Sc 1
12
Sc 2
15
Alog P
1.234
Chi 0
8.97469
Chi 1
5.75321
Chi 2
4.64273
Pmi X
41.4052
Energy
15.27
Sc 3 C
3
Sc 3 P
18
Smiles
O([H])[C@]([H])(c1c([H])c([H])c([H])c([H])c1[H])[C@]([H])(C([H])([H])[H])N([H])C([H])([H])[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
49.686
Chi 3 Ch
0
Dipole X
0.81051
Dipole Y
0.0606
Dipole Z
-0.18978
Iac Mean
1.35404
Is Chiral
0
Tcm Name
麻黄根
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
0.84991
Jurs Rncg
0.35781
Jurs Rncs
13.035
Jurs Rpcg
0.73478
Jurs Rpcs
7.27624
Jurs Rpsa
0.15008
Jurs Sasa
331.633
Jurs Tasa
281.861
Jurs Tpsa
49.7715
Num Atoms
12
Num Bonds
12
Num Rings
1
Shadow Xy
50.7618
Shadow Xz
30.4506
Shadow Yz
21.6986
Shadow Nu
2.4623
Tcm Name2
Ephedra sinica Stapf
V Adj Equ
93.6032
V Adj Mag
110.039
Mol2 Path
/TCM_database/14.收涩药(17-17)/1.固表止汗(3-3)/麻黄根/Ephedra sinica Stapf/structure/(1R,2S)-ephedrine.mol2
Chi V 3 Ch
0
Dipole Mag
0.83464
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
3
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
-296.37
Jurs Dpsa 3
31.7752
Jurs Fnsa 1
0.94683
Jurs Fnsa 2
-1.02339
Jurs Fnsa 3
-0.09222
Jurs Fpsa 1
0.05316
Jurs Fpsa 2
0.0068
Jurs Fpsa 3
0.00359
Jurs Pnsa 1
314.001
Jurs Pnsa 2
-339.386
Jurs Pnsa 3
-30.5819
Jurs Ppsa 1
17.6314
Jurs Ppsa 3
1.19335
Jurs Wnsa 1
104.133
Jurs Wnsa 2
-112.552
Jurs Wnsa 3
-10.142
Jurs Wpsa 1
5.84715
Jurs Wpsa 3
0.39575
Num Pi Bonds
0
Tcm Name En
Ephedra Root
Level1 Name
14.收涩药(17-17)
Level2 Name
1.固表止汗(3-3)
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
-6.77305
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
1
Num Hydrogens
15
Num Ring Bonds
6
Organic Count
12
Rad Of Gyration
1.9506
Shadow Xyfrac
0.69631
Shadow Xzfrac
0.779
Shadow Yzfrac
0.73289
Strain Energy
14.54
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
165.115
Molecular Sasa
359.206
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
9.81069
Shadow Ylength
7.43072
Shadow Zlength
3.98435
Level1 Name En
astringent medicinal
Level2 Name En
anhidrotic medicinal
Admet Bbb Level
2
Molecular Savol
311.598
Num Atom Classes
10
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.537769
Admet Solubility
-1.169
Minimized Energy
0.73
Molecular Volume
148.51
Molecular Weight
165.232
Num Macro Chains
0
Molecular Formula
C10H15NO
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
12
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
1
Num Meso Stereo Atoms
0
Molecular Solubility
-2.11
Admet Ext Hepatotoxic
-10.9407
Admet Unknown Alog P98
0
Molecular Surface Area
194.97
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
0
Molecular Fractional Polar Sasa
0.187
Admet Ext Ppb Applicability#Md
9.11944
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
11.1726
Admet Ext Ppb Applicability#Mdpvalue
0.994582
Molecular Fractional Polar Surface Area
0.165
Admet Ext Hepatotoxic Applicability#Md
6.19307
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.015982
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.999938