ITCMDBv1
IngredientID 5487

4-[(1s)-1-hydroxy-2-methylaminoethyl]phenol

C9H13NO2

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Herb: 6Ingredient: 1Target: 15Links: 21
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
5487
Core Entity Id
9290
Source Entity Count
1
Preferred Name
4-[(1s)-1-hydroxy-2-methylaminoethyl]phenol
Name En
Pubchem Id
667452
Smiles Canonical
CNCC(C1=CC=C(C=C1)O)O
Molecular Formula
C9H13NO2
Molecular Weight
167.2080
Inchikey
YRCWQPVGYLYSOX-SECBINFHSA-N
Inchi
InChI=1S/C9H13NO2/c1-10-6-9(12)7-2-4-8(11)5-3-7/h2-5,9-12H,6H2,1H3/t9-/m1/s1
Isomeric Smiles
CNC[C@H](C1=CC=C(C=C1)O)O
Cas Id
532-80-9
Ob Score
75.2540
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
142.0000
Alogp
0.6150

Names

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

Name
4-[(1S)-1-Hydroxy-2-Methylaminoethyl]Phenol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
4-[(1S)-1-Hydroxy-2-Methylaminoethyl]Phenol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
4-[(1S)-1-hydroxy-2-methylaminoethyl]phenol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
4-[(1S)-1-hydroxy-2-methylaminoethyl]phenol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
4-[(1s)-1-hydroxy-2-methylaminoethyl]phenol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
4-[(1s)-1-hydroxy-2-methylaminoethyl]phenol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(+)-Synephrine
Role
alias
Source
HERB_v2
Preferred
No
Name
(+)-Synephrine
Role
alias
Source
itcmdb_public
Preferred
No
Name
(+)-oxedrine
Role
alias
Source
HERB_v2
Preferred
No
Name
(+)-p-Synephrine
Role
alias
Source
itcmdb_public
Preferred
No
Name
(+)-p-Synephrine
Role
alias
Source
HERB_v2
Preferred
No
Name
(+)-p-hydroxy-alpha-[(methylamino)methyl]benzyl alcohol
Role
alias
Source
TCMBank
Preferred
No
Name
(S)-4-hydroxy-alpha-[(methylamino)methyl]benzenemethanol
Role
alias
Source
TCMBank
Preferred
No
Name
(S)-SYNEPHRINE
Role
alias
Source
itcmdb_public
Preferred
No
Name
(S)-SYNEPHRINE
Role
alias
Source
HERB_v2
Preferred
No
Name
4-[(1S)-1-hydroxy-2-(methylamino)ethyl]phenol
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-[(1S)-1-hydroxy-2-(methylamino)ethyl]phenol
Role
alias
Source
HERB_v2
Preferred
No
Name
4-[(1S)-1-hydroxy-2-methylamino-ethyl]phenol
Role
alias
Source
TCMBank
Preferred
No
Name
532-80-9
Role
alias
Source
HERB_v2
Preferred
No
Name
532-80-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
73SNV1H5Y5
Role
alias
Source
HERB_v2
Preferred
No
Name
73SNV1H5Y5
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:33016
Role
alias
Source
TCMBank
Preferred
No
Name
InChI=1/C9H13NO2/c1-10-6-9(12)7-2-4-8(11)5-3-7/h2-5,9-12H,6H2,1H
Role
alias
Source
TCMBank
Preferred
No
Name
Oxedrine, (+)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-73SNV1H5Y5
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-73SNV1H5Y5
Role
alias
Source
itcmdb_public
Preferred
No
Name
l-Synephrine
Role
alias
Source
HERB_v2
Preferred
No
Name
l-Synephrine
Role
alias
Source
itcmdb_public
Preferred
No
Name
p-synephrine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
枳壳;代代花;吴茱萸
Role
TCM_name
Source
TCMBank
Preferred
No
Name
ZHI KE;Citrus aurantium;Medicinal Evodia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Synepgrine
Role
alias
Source
TCMBank
Preferred
No
Name
Synephrine
Role
alias
Source
TCMBank
Preferred
No
Name
5.理气药(22-22);6.消食药(8-8)
Role
level1_name
Source
TCMBank
Preferred
No
Name
qi-regulating medicinal;digestant medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(+)-Synephrine(+)-oxedrine(+)-p-Synephrine(+)-p-hydroxy-alpha-[(methylamino)methyl]benzyl alcohol(S)-4-hydroxy-alpha-[(methylamino)methyl]benzenemethanol(S)-SYNEPHRINE4-[(1S)-1-hydroxy-2-(methylamino)ethyl]phenol4-[(1S)-1-hydroxy-2-methylamino-ethyl]phenol532-80-973SNV1H5Y5CHEBI:33016InChI=1/C9H13NO2/c1-10-6-9(12)7-2-4-8(11)5-3-7/h2-5,9-12H,6H2,1HOxedrine, (+)-UNII-73SNV1H5Y5l-Synephrinep-synephrine枳壳;代代花;吴茱萸ZHI KE;Citrus aurantium;Medicinal EvodiaSynepgrineSynephrine5.理气药(22-22);6.消食药(8-8)qi-regulating medicinal;digestant medicinal

Cross References

Trusted external identifiers retained for this final record.

Cas
532-80-9
Herb
HBIN009848
Npass
NPC124830
Tcmsp
MOL003970
Sym Map
SMIT05965
Pub Chem
667452
Tcmbank
TCMBANKIN009004TCMBANKIN050593
Etcm Ingredient
4-[(1S)-1-hydroxy-2-methylaminoethyl]phenolp-synephrine
Itcmdb Generated
ITX-INGREDIENT-04CDBBC70469ITX-INGREDIENT-9E06D9780BA5ITX-INGREDIENT-DE98089DB4AA

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,6H2,1H3/t9-/m1/s1
Mol Wt
167.208
Pmi X
27.4021
Cas Id
532-80-9
Energy
14.07
Sc 3 C
3
Sc 3 P
17
Smiles
CNCC(C1=CC=C(C=C1)O)O
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,v2
Alog P Mr
46.962
Chi 3 Ch
0
Dipole X
0.03319
Dipole Y
0.42352
Dipole Z
0.49373
Iac Mean
1.49845
In Ch Ikey
YRCWQPVGYLYSOX-SECBINFHSA-N
Is Chiral
0
Ob Score
75.25475.25407175.2540712
Suppress
0
Tcm Name
枳壳;代代花;吴茱萸
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
0.66885
Jurs Rncg
0.30471
Jurs Rncs
12.1455
Jurs Rpcg
0.48643
Jurs Rpcs
6.22676
Jurs Rpsa
0.33114
Jurs Sasa
338.355
Jurs Tasa
226.31
Jurs Tpsa
112.045
Num Atoms
12
Num Bonds
12
Num Rings
1
Shadow Xy
49.8273
Shadow Xz
35.8329
Shadow Yz
18.6362
Shadow Nu
2.94505
V Adj Equ
93.6032
V Adj Mag
110.039
Mol2 Path
/TCM_database/5.理气药(22-22)/枳壳/structure/p-synephrine.mol2
Chi V 3 Ch
0
Dipole Mag
0.65134
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
-262.515
Jurs Dpsa 3
48.5715
Jurs Fnsa 1
0.88792
Jurs Fnsa 2
-1.12778
Jurs Fnsa 3
-0.13734
Jurs Fpsa 1
0.11207
Jurs Fpsa 2
0.02106
Jurs Fpsa 3
0.00621
Jurs Pnsa 1
300.435
Jurs Pnsa 2
-381.589
Jurs Pnsa 3
-46.467
Jurs Ppsa 1
37.9196
Jurs Ppsa 3
2.10449
Jurs Wnsa 1
101.654
Jurs Wnsa 2
-129.113
Jurs Wnsa 3
-15.7223
Jurs Wpsa 1
12.8303
Jurs Wpsa 3
0.71206
Num Pi Bonds
0
Tcm Name En
ZHI KE;Citrus aurantium;Medicinal Evodia
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
2.07609
Shadow Xyfrac
0.66197
Shadow Xzfrac
0.74523
Shadow Yzfrac
0.72916
Strain Energy
14.98
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
11.8998
Shadow Ylength
6.32533
Shadow Zlength
4.0406
Level1 Name En
qi-regulating medicinal;digestant medicinal
Admet Bbb Level
3
Isomeric Smiles
CNC[C@H](C1=CC=C(C=C1)O)O
Molecular Savol
308.682
Molecule Weight
167.23
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
(+)-Synephrine(+)-p-Synephrinel-Synephrine4-[(1S)-1-hydroxy-2-(methylamino)ethyl]phenol(+)-oxedrine532-80-9Oxedrine, (+)-UNII-73SNV1H5Y573SNV1H5Y5(S)-SYNEPHRINE
Minimized Energy
-0.91
Molecular Weight
167.090
Molecular Volume
142
Molecular Weight
167.21
Num Macro Chains
0
Molecular Formula
C9H13NO2
Molecular Formula
C9H13NO2
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
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)
0.892
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