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Herb: 12Ingredient: 1Target: 12Links: 24
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 24914
- Core Entity Id
- 30888
- Source Entity Count
- 1
- Preferred Name
- L-pseudoephedrine
- Name En
- Pubchem Id
- 62946
- Smiles Canonical
- CC(C(C1=CC=CC=C1)O)NC
- Molecular Formula
- C10H15NO
- Molecular Weight
- 165.2360
- Inchikey
- KWGRBVOPPLSCSI-SCZZXKLOSA-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+/m1/s1
- Isomeric Smiles
- C[C@H]([C@@H](C1=CC=CC=C1)O)NC
- Cas Id
- 7009-81-6
- Ob Score
- 45.0130
- Mol Logp
- 1.3279
- Num H Donors
- 2
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.7080
- Polar Surface Area
- 32.2600
- Molecular Volume
- 149.5400
- Alogp
- 1.2340
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
L-Pseudoephedrine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
L-pseudoephedrine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
L-pseudoephedrine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(-)-Pseudoephedrine
Role
alias
Source
HERB_v2
Preferred
No
Name
(-)-Pseudoephedrine
Role
alias
Source
itcmdb_public
Preferred
No
Name
(-)-psi-Ephedrine
Role
alias
Source
HERB_v2
Preferred
No
Name
(-)-psi-Ephedrine
Role
alias
Source
itcmdb_public
Preferred
No
Name
(-)-threo-Ephedrine
Role
alias
Source
itcmdb_public
Preferred
No
Name
(-)-threo-Ephedrine
Role
alias
Source
HERB_v2
Preferred
No
Name
(1R,2R)-(-)-Pseudoephedrine
Role
alias
Source
HERB_v2
Preferred
No
Name
(1R,2R)-(-)-Pseudoephedrine
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1R,2R)-Ephedrine
Role
alias
Source
HERB_v2
Preferred
No
Name
(1R,2R)-Ephedrine
Role
alias
Source
itcmdb_public
Preferred
No
Name
321-97-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
321-97-1
Role
alias
Source
HERB_v2
Preferred
No
Name
D-(-)-Pseudoephedrine
Role
alias
Source
itcmdb_public
Preferred
No
Name
D-(-)-Pseudoephedrine
Role
alias
Source
HERB_v2
Preferred
No
Name
l-(1R,2R)-Pseudoephedrine
Role
alias
Source
HERB_v2
Preferred
No
Name
l-(1R,2R)-Pseudoephedrine
Role
alias
Source
itcmdb_public
Preferred
No
Name
D-Pseudoephedrine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
d-Pseudoephedrine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
d-pseudoephedrine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
黄花仔;树状麻黄;黄花子;木贼麻黄;斑子麻黄;丽江麻黄;山岭麻黄;藏麻黄;细子麻黄;膜果麻黄;树状麻黄
Role
TCM_name
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(-)-Pseudoephedrine(-)-psi-Ephedrine(-)-threo-Ephedrine(1R,2R)-(-)-Pseudoephedrine(1R,2R)-Ephedrine321-97-1D-(-)-Pseudoephedrinel-(1R,2R)-PseudoephedrineD-Pseudoephedrine黄花仔;树状麻黄;黄花子;木贼麻黄;斑子麻黄;丽江麻黄;山岭麻黄;藏麻黄;细子麻黄;膜果麻黄;树状麻黄
Cross References
Trusted external identifiers retained for this final record.
Cas
7009-81-6
Herb
HBIN033602
Npass
NPC304761
Tcmid
18010
Tcmsp
MOL006932
Sym Map
SMIT08470SMIT17356
Tcm Id
19973
Pub Chem
62946
Tcmbank
TCMBANKIN057029
Etcm Ingredient
d-pseudoephedrine
Itcmdb Generated
ITX-INGREDIENT-C21DAB16F18DITX-INGREDIENT-CF800E9622B5
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
Type
Other ingredients
Alog P
1.234
Chi 0
8.97469
Chi 1
5.75321
Chi 2
4.64273
In Ch I
InChI=1S/C10H15NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-8,10-12H,1-2H3/t8-,10+/m1/s1
Mol Wt
165.236
Pmi X
37.9615
Cas Id
7009-81-6
Energy
13.85
Sc 3 C
3
Sc 3 P
18
Smiles
c1([H])c([H])c([C@@]([H])(O[H])[C@@]([H])(C([H])([H])[H])N([H])C([H])([H])[H])c([H])c([H])c1[H]
Zagreb
54
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
Kappa 1
10.0833
Kappa 2
4.88888
Kappa 3
2.77777
Mol Log P
1.3279
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
49.686
Chi 3 Ch
0
Dipole X
-0.2081
Dipole Y
-0.87779
Dipole Z
-0.77417
Iac Mean
1.35404
In Ch Ikey
KWGRBVOPPLSCSI-SCZZXKLOSA-N
Is Chiral
0
Ob Score
45.01345.01321159
Suppress
0
Tcm Name
黄花仔;树状麻黄;黄花子;木贼麻黄;斑子麻黄;丽江麻黄;山岭麻黄;藏麻黄;细子麻黄;膜果麻黄;树状麻黄
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
0.86001
Jurs Rncg
0.35781
Jurs Rncs
12.805
Jurs Rpcg
0.73478
Jurs Rpcs
8.16359
Jurs Rpsa
0.13998
Jurs Sasa
335.324
Jurs Tasa
288.382
Jurs Tpsa
46.9414
Num Atoms
12
Num Bonds
12
Num Rings
1
Shadow Xy
48.5215
Shadow Xz
33.2784
Shadow Yz
22.8488
Shadow Nu
2.05169
Tcm Name2
HUANG HUA ZI
V Adj Equ
93.6032
V Adj Mag
110.039
Mol2 Path
/TCM_database/2003_3d_all/7094.mol2
Reference
2,6,658,660
Chi V 3 Ch
0
Dipole Mag
1.18875
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 Hdonors
2
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
-295.23
Jurs Dpsa 3
31.247
Jurs Fnsa 1
0.94021
Jurs Fnsa 2
-1.01623
Jurs Fnsa 3
-0.08917
Jurs Fpsa 1
0.05978
Jurs Fpsa 2
0.00764
Jurs Fpsa 3
0.00401
Jurs Pnsa 1
315.277
Jurs Pnsa 2
-340.765
Jurs Pnsa 3
-29.8991
Jurs Ppsa 1
20.0467
Jurs Ppsa 3
1.34788
Jurs Wnsa 1
105.72
Jurs Wnsa 2
-114.267
Jurs Wnsa 3
-10.0259
Jurs Wpsa 1
6.72212
Jurs Wpsa 3
0.45197
Num Pi Bonds
0
Tcm Name En
CordateIeaf Sida
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
Drug Likeness
0.708
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 Hacceptors
2
Num Fragments
1
Num Hydrogens
15
Num Ring Bonds
6
Organic Count
12
Rad Of Gyration
1.94069
Shadow Xyfrac
0.71836
Shadow Xzfrac
0.71173
Shadow Yzfrac
0.69404
Strain Energy
14.63
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
9.79441
Shadow Ylength
6.89619
Shadow Zlength
4.77381
Admet Bbb Level
2
Isomeric Smiles
C[C@H]([C@@H](C1=CC=CC=C1)O)NC
Molecular Savol
311.598
Molecule Weight
165.26
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
Canonical Smiles
CC(C(C1=CC=CC=C1)O)NC
Herb Alias Names
(-)-Pseudoephedrine(1R,2R)-(-)-Pseudoephedrine321-97-1Pseudoephedrine, (-)-(-)-threo-EphedrineD-(-)-Pseudoephedrine(-)-psi-Ephedrine(1R,2R)-Ephedrinel-(1R,2R)-Pseudoephedrine
Minimized Energy
-0.78
Molecular Weight
165.120
Molecular Volume
149.54
Molecular Weight
165.232
Num Macro Chains
0
Molecular Formula
C10H15NO
Molecular Formula
C10H15NO
Molecular Formula
C10H15NO
Num Rotatable Bonds
3
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
Fda Maximum Daily Dose (Fdamdd)
0.446
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
Quantitative Estimate Of Drug Likeness（Qed）
0.708