ITCMDBv1
IngredientID 27196

Oxedrine

C9H13NO2

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Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

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Herb: 12Ingredient: 1Meta-analysis: 3Target: 12Links: 27
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
27196
Core Entity Id
33414
Source Entity Count
1
Preferred Name
Oxedrine
Name En
Pubchem Id
7172
Smiles Canonical
CNCC(C1=CC=C(C=C1)O)O
Molecular Formula
C9H13NO2
Molecular Weight
167.2080
Inchikey
YRCWQPVGYLYSOX-UHFFFAOYSA-N
Inchi
InChI=1S/C9H13NO2/c1-10-6-9(12)7-2-4-8(11)5-3-7/h2-5,9-12H,6H2,1H3
Isomeric Smiles
CNCC(C1=CC=C(C=C1)O)O
Cas Id
34520
Ob Score
78.9987
Mol Logp
0.6450
Num H Donors
3
Num H Acceptors
3
Num Rotatable Bonds
3
Drug Likeness
0.6190
Polar Surface Area
52.4800
Molecular Volume
142.3400
Alogp
0.6150

Names

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

Name
D-Synephrine
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Synepherine
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(-)-synephrine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
D-Synephrine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
D-synephrine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
D-synephrine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
D-synephrine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Oxedrine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Oxedrine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Synepherine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Synepherine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Synepherine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Synephrine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Synephrine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Synephrine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Synephrine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
synepherine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
代代花 Citrus aurantium
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Citrus aurantium
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(-)-4-hydroxy-alpha-[(methylamino)methyl]benzenemethanol
Role
alias
Source
TCMBank
Preferred
No
Name
(-)-Oxedrine
Role
alias
Source
TCMBank
Preferred
No
Name
(-)-Oxedrine
Role
alias
Source
HERB_v2
Preferred
No
Name
(-)-Sympatol
Role
alias
Source
HERB_v2
Preferred
No
Name
(-)-Sympatol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(-)-Synephrine
Role
alias
Source
itcmdb_public
Preferred
No
Name
(-)-p-hydroxy-alpha-[(methylamino)methyl]benzyl alcohol
Role
alias
Source
TCMBank
Preferred
No
Name
4-[(1R)-1-hydroxy-2-(methylamino)ethyl]phenol
Role
alias
Source
TCMBank
Preferred
No
Name
4-[(1R)-1-hydroxy-2-(methylamino)ethyl]phenol
Role
alias
Source
HERB_v2
Preferred
No
Name
4-[(1R)-1-hydroxy-2-(methylamino)ethyl]phenol
Role
alias
Source
itcmdb_public
Preferred
No
Name
614-35-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
614-35-7
Role
alias
Source
HERB_v2
Preferred
No
Name
94-07-5
Role
alias
Source
HERB_v2
Preferred
No
Name
94-07-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
Analeptin
Role
alias
Source
HERB_v2
Preferred
No
Name
Analeptin
Role
alias
Source
itcmdb_public
Preferred
No
Name
CAS-94-07-5
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:119
Role
alias
Source
TCMBank
Preferred
No
Name
D(-)-Synephrine
Role
alias
Source
itcmdb_public
Preferred
No
Name
D(-)-Synephrine
Role
alias
Source
HERB_v2
Preferred
No
Name
Lopac-S-0752
Role
alias
Source
TCMBank
Preferred
No
Name
M-2845
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00015924-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00016351-01
Role
alias
Source
TCMBank
Preferred
No
Name
Oxedrine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Parasympatol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Parasympatol
Role
alias
Source
HERB_v2
Preferred
No
Name
Sympaethamin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Sympaethamin
Role
alias
Source
HERB_v2
Preferred
No
Name
Sympaethamine
Role
alias
Source
HERB_v2
Preferred
No
Name
Sympaethamine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Synephrin
Role
alias
Source
HERB_v2
Preferred
No
Name
Synephrin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Synephrine
Role
alias
Source
HERB_v2
Preferred
No
Name
Synephrine (R-isomer)
Role
alias
Source
itcmdb_public
Preferred
No
Name
Synephrine (R-isomer)
Role
alias
Source
HERB_v2
Preferred
No
Name
l-Sympatol
Role
alias
Source
HERB_v2
Preferred
No
Name
l-Sympatol
Role
alias
Source
itcmdb_public
Preferred
No
Name
p-Synephrine
Role
alias
Source
HERB_v2
Preferred
No
Name
p-Synephrine
Role
alias
Source
itcmdb_public
Preferred
No
Name
6.消食药(8-8)
Role
level1_name
Source
TCMBank
Preferred
No
Name
digestant medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

D-SynephrineSynepherine(-)-synephrineSynephrine代代花 Citrus aurantiumCitrus aurantium(-)-4-hydroxy-alpha-[(methylamino)methyl]benzenemethanol(-)-Oxedrine(-)-Sympatol(-)-p-hydroxy-alpha-[(methylamino)methyl]benzyl alcohol4-[(1R)-1-hydroxy-2-(methylamino)ethyl]phenol614-35-794-07-5AnaleptinCAS-94-07-5CHEBI:119D(-)-SynephrineLopac-S-0752M-2845NCGC00015924-01NCGC00016351-01ParasympatolSympaethaminSympaethamineSynephrinSynephrine (R-isomer)l-Sympatolp-Synephrine6.消食药(8-8)digestant medicinal

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN024524HBIN038431HBIN045246HBIN045247
Npass
NPC10286NPC213NPC282434
Tcmid
2053624662
Tcmsp
MOL013353
Sym Map
SMIT01633SMIT02678SMIT14010SMIT26985
Tcm Id
18633186342354423988688689
Pub Chem
7172854067
Tcmbank
TCMBANKIN002798TCMBANKIN007444TCMBANKIN008915TCMBANKIN043465TCMBANKIN061384
Etcm Ingredient
(-)-synephrine
Itcmdb Generated
ITX-INGREDIENT-32CA3C174783ITX-INGREDIENT-9C3619F4917EITX-INGREDIENT-A85207836529ITX-INGREDIENT-EBAFE188CA13

Attributes

Merged source attributes and domain-specific metadata.

Ic
2.91829
Jx
2.61153
Jy
2.70383
Bic
0.74696
Cic
0.66666
Phi
3.22184
Sic
0.81403
Log D
-0.048
Sc 0
12
Sc 1
12
Sc 2
15
Type
Other ingredients
Alog P
0.615
Chi 0
8.97469
Chi 1
5.73638
Chi 2
4.78591
In Ch I
InChI=1S/C9H13NO2/c1-10-6-9(12)7-2-4-8(11)5-3-7/h2-5,9-12H,6H2,1H3InChI=1S/C9H13NO2/c1-10-6-9(12)7-2-4-8(11)5-3-7/h2-5,9-12H,6H2,1H3/t9-/m0/s1
Mol Wt
167.208
Pmi X
27.398927.4016
Cas Id
34520
Energy
14.0514.08
Sc 3 C
3
Sc 3 P
17
Smiles
CNCC(C1=CC=C(C=C1)O)Oc1([H])c([H])c([C@@]([H])(O[H])C([H])([H])N([H])C([H])([H])[H])c([H])c([H])c1O[H]c1([H])c([H])c([C@]([H])(C([H])([H])N([H])C([H])([H])[H])O[H])c([H])c([H])c1O[H]
Zagreb
54
37 Flag
37
Chi 3 C
0.69104
Chi 3 P
3.60926
Chi V 0
6.98828
Chi V 1
3.85364
Chi V 2
2.665
C Count
9
Kappa 1
10.0833
Kappa 2
4.88888
Kappa 3
3.11418
Mol Log P
0.6449999999999998
N Count
1
O Count
2
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2v2
Alog P Mr
46.962
Chi 3 Ch
0
Dipole X
0.032960.03314
Dipole Y
0.423510.42367
Dipole Z
-0.49366-0.49378
Iac Mean
1.49845
In Ch Ikey
YRCWQPVGYLYSOX-UHFFFAOYSA-NYRCWQPVGYLYSOX-VIFPVBQESA-N
Is Chiral
0
Ob Score
78.9987178.9987100778.999
Suppress
01
Tcm Name
代代花 Citrus aurantium枳壳
Admet Bbb
-0.825
Chi V 3 C
0.26204
Chi V 3 P
1.67533
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
3
Iac Total
37.4614
Jurs Rasa
0.66909
Jurs Rncg
0.30471
Jurs Rncs
12.0802
Jurs Rpcg
0.48643
Jurs Rpcs
6.22676
Jurs Rpsa
0.3309
Jurs Sasa
339.316
Jurs Tasa
227.035
Jurs Tpsa
112.281
Num Atoms
12
Num Bonds
12
Num Rings
1
Shadow Xy
49.824149.8265
Shadow Xz
35.80135.8359
Shadow Yz
18.637418.6375
Shadow Nu
2.944642.9448
V Adj Equ
93.6032
V Adj Mag
110.039
Mol2 Path
/TCM_database/5.理气药(22-22)/枳壳/structure/(-)-synephrine.mol2/TCM_database/6.消食药(8-8)/代代花 Citrus aurantium/3D/Synephrine .mol2
Reference
4, 5501, 5508
Chi V 3 Ch
0
Dipole Mag
0.65136
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
18.438
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
9.19009
Kappa 2 Am
4.20693
Kappa 3 Am
2.58771
Num Hdonors
3
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
6.538
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.025
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
1.781
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
2.868
Es Sum Sss N
0
Jurs Dpsa 1
-262.51
Jurs Dpsa 3
48.5895
Jurs Fnsa 1
0.88682
Jurs Fnsa 2
-1.12638
Jurs Fnsa 3
-0.137
Jurs Fpsa 1
0.11317
Jurs Fpsa 2
0.02127
Jurs Fpsa 3
0.0062
Jurs Pnsa 1
300.913
Jurs Pnsa 2
-382.196
Jurs Pnsa 3
-46.4839
Jurs Ppsa 1
38.4027
Jurs Ppsa 3
2.10553
Jurs Wnsa 1
102.105
Jurs Wnsa 2
-129.685
Jurs Wnsa 3
-15.7727
Jurs Wpsa 1
13.0306
Jurs Wpsa 3
0.71444
Num Pi Bonds
0
Tcm Name En
Citrus aurantiumZHI KE
Level1 Name
5.理气药(22-22)6.消食药(8-8)
Admet Psa 2 D
54.441
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
2
Es Count Ss O
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.518
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.505
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
3
Num H Donors
3
Admet Alog P98
0.615
Admet Ext Ppb
-11.9173
Drug Likeness
0.619
Es Count Aa Ch
4
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
1
Es Count Sss N
0
Es Sum Sssss P
0
Num Hacceptors
3
Num Fragments
1
Num Hydrogens
13
Num Ring Bonds
6
Organic Count
12
Rad Of Gyration
2.076092.0761
Shadow Xyfrac
0.66197
Shadow Xzfrac
0.744440.74523
Shadow Yzfrac
0.72916
Strain Energy
14.9614.99
Es Count Ss Ch2
1
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
167.095
Molecular Sasa
353.754
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
11.899811.9
Shadow Ylength
6.32486.32522
Shadow Zlength
4.040954.04123
Level1 Name En
digestant medicinalqi-regulating medicinal
Admet Bbb Level
3
Isomeric Smiles
CNCC(C1=CC=C(C=C1)O)OCNC[C@@H](C1=CC=C(C=C1)O)O
Molecular Savol
308.682
Molecule Weight
167.2167.23
Num Atom Classes
10
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.04453
Admet Solubility
-0.331
Canonical Smiles
CNCC(C1=CC=C(C=C1)O)O
Herb Alias Names
(-)-Synephrine614-35-7D(-)-Synephrine(-)-Oxedrine(-)-Sympatol4-[(1R)-1-hydroxy-2-(methylamino)ethyl]phenoll-SympatolOxedrine, (-)-Synephrine (R-isomer)
Minimized Energy
-0.91
Molecular Weight
167.090
Molecular Volume
142.34
Molecular Weight
0167.2 g/mol167.205970.08
Molecule Formula
C9H13NO2
Num Macro Chains
0
Molecular Formula
C9H13NO2
Molecular Formula
C41H71N13O14C9H13NO2
Molecular Formula
C9H13NO2
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
Link Ingredient Id
1633.0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
3
Molecular Polar Sasa
102.742
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-1.369
Admet Ext Hepatotoxic
-10.2
Admet Unknown Alog P98
0
Molecular Surface Area
187.75
Num Explicit Hydrogens
0
Num H Donors Lipinski
3
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
4
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
3
Molecular Polar Surface Area
52.48
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.29
Admet Ext Ppb Applicability#Md
8.14656
Fda Maximum Daily Dose (Fdamdd)
0.936
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
12.1565
Admet Ext Ppb Applicability#Mdpvalue
0.999967
Molecular Fractional Polar Surface Area
0.279
Admet Ext Hepatotoxic Applicability#Md
6.93486
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.002097
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.996658
Quantitative Estimate Of Drug Likeness（Qed）
0.619