ITCMDBv1
IngredientID 27905

Norephedrine

C9H13NO

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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: 1Target: 2Links: 14
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
27905
Core Entity Id
34201
Source Entity Count
1
Preferred Name
Norephedrine
Name En
Pubchem Id
26934
Smiles Canonical
C[C@@H](N)[C@H](O)c1ccccc1
Molecular Formula
C9H13NO
Molecular Weight
151.2090
Inchikey
DLNKOYKMWOXYQA-VXNVDRBHSA-N
Inchi
InChI=1S/C9H13NO/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7,9,11H,10H2,1H3/t7-,9-/m1/s1
Isomeric Smiles
C[C@H]([C@H](C1=CC=CC=C1)O)N
Cas Id
Ob Score
Mol Logp
1.0672
Num H Donors
2
Num H Acceptors
2
Num Rotatable Bonds
2
Drug Likeness
0.6640
Polar Surface Area
46.2500
Molecular Volume
132.3900
Alogp
0.8020

Names

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

Name
(-)- Norephedrine
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Norephedrine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Norephedrine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Norephedrine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Norephedrine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
异株矮麻黄; 山岭麻黄; 麻黄(草麻黄); 木贼麻黄; 丽江麻黄; 双穗麻黄; 麻黄科; 膜果麻黄; 中麻黄; 斑子麻黄; 树状麻黄; 藏麻黄; 西藏中麻黄; 细子麻黄; 单子麻黄
Role
TCM_name
Source
TCMBank
Preferred
No
Name
麻黄
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Ephedra equisetina
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
YI ZHU AI MA HUANG; SHAN LING MA HUANG; MA HUANG; MU ZEI MA HUANG; LI JIANG MA HUANG; SHUANG SUI MA HUANG; MA HUANG KE; MO GUO MA HUANG; ZHONG MA HUANG; BAN ZI MA HUANG; SHU ZHUANG MA HUANG; ZANG MA HUANG; XI ZANG ZHONG MA HUANG; XI ZI MA HUANG; DAN ZI MA HUANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Dioecious Small Ephedra; Gerard Ephedra; Chinese Ephedra; Mongolian Ephedra; Likiang Ephedra; Jointfir Ephedra; Przewalsk Ephedra; Intermediate Ephedra; Scalyseed Ephedra; Tall Ephedra; Cliff Ephedra; Tibet Intermediate Ephedra; Regel Ephedra; Oneseed Ephedra
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Herba Ephedrae
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(+)-Norephedrine
Role
alias
Source
itcmdb_public
Preferred
No
Name
(+)-Norephedrine
Role
alias
Source
HERB_v2
Preferred
No
Name
(1S,2R)-2-amino-1-phenylpropan-1-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(1S,2R)-2-amino-1-phenylpropan-1-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
1r,2s-phenylpropylamine
Role
alias
Source
HERB_v2
Preferred
No
Name
1r,2s-phenylpropylamine
Role
alias
Source
itcmdb_public
Preferred
No
Name
37577-28-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
37577-28-9
Role
alias
Source
HERB_v2
Preferred
No
Name
Propadrine
Role
alias
Source
HERB_v2
Preferred
No
Name
Propadrine
Role
alias
Source
itcmdb_public
Preferred
No
Name
d-Norephedrine
Role
alias
Source
HERB_v2
Preferred
No
Name
d-Norephedrine
Role
alias
Source
itcmdb_public
Preferred
No
Name
dl-Norephedrine
Role
alias
Source
itcmdb_public
Preferred
No
Name
dl-Norephedrine
Role
alias
Source
HERB_v2
Preferred
No
Name
phenylpropanolamine
Role
alias
Source
HERB_v2
Preferred
No
Name
phenylpropanolamine
Role
alias
Source
itcmdb_public
Preferred
No
Name
1.解表药(28-28)
Role
level1_name
Source
TCMBank
Preferred
No
Name
exterior-releasing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
1.发散风寒药(16-16)
Role
level2_name
Source
TCMBank
Preferred
No
Name
wind-cold-dispersing
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
D-Cathine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
克氏美登木;巧茶
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Ephedra sp.;KE SHI MEI DENG MU;QIAO CHA
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Krukov Mayten* ;Khat
Role
TCM_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(-)- Norephedrine异株矮麻黄; 山岭麻黄; 麻黄(草麻黄); 木贼麻黄; 丽江麻黄; 双穗麻黄; 麻黄科; 膜果麻黄; 中麻黄; 斑子麻黄; 树状麻黄; 藏麻黄; 西藏中麻黄; 细子麻黄; 单子麻黄麻黄Ephedra equisetinaYI ZHU AI MA HUANG; SHAN LING MA HUANG; MA HUANG; MU ZEI MA HUANG; LI JIANG MA HUANG; SHUANG SUI MA HUANG; MA HUANG KE; MO GUO MA HUANG; ZHONG MA HUANG; BAN ZI MA HUANG; SHU ZHUANG MA HUANG; ZANG MA HUANG; XI ZANG ZHONG MA HUANG; XI ZI MA HUANG; DAN ZI MA HUANGDioecious Small Ephedra; Gerard Ephedra; Chinese Ephedra; Mongolian Ephedra; Likiang Ephedra; Jointfir Ephedra; Przewalsk Ephedra; Intermediate Ephedra; Scalyseed Ephedra; Tall Ephedra; Cliff Ephedra; Tibet Intermediate Ephedra; Regel Ephedra; Oneseed EphedraHerba Ephedrae(+)-Norephedrine(1S,2R)-2-amino-1-phenylpropan-1-ol1r,2s-phenylpropylamine37577-28-9Propadrined-Norephedrinedl-Norephedrinephenylpropanolamine1.解表药(28-28)exterior-releasing medicinal1.发散风寒药(16-16)wind-cold-dispersingD-Cathine克氏美登木;巧茶Ephedra sp.;KE SHI MEI DENG MU;QIAO CHAKrukov Mayten* ;Khat

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN037333
Npass
NPC199972
Tcmid
15736
Sym Map
SMIT16907SMIT19654
Tcm Id
2223
Pub Chem
26934
Tcmbank
TCMBANKIN052808TCMBANKIN054442TCMBANKIN055375
Etcm Ingredient
D-Cathine
Itcmdb Generated
ITX-INGREDIENT-1FDCCFDD35A8ITX-INGREDIENT-6115A87DDF16ITX-INGREDIENT-76E1061CC910ITX-INGREDIENT-925CD7C76708ITX-INGREDIENT-D3DD14B27C6F

Attributes

Merged source attributes and domain-specific metadata.

Ic
2.41308
Jx
2.7239
Jy
2.78174
Bic
0.63379
Cic
1.04634
Phi
2.62703
Sic
0.69753
Log D
-0.176
Sc 0
11
Sc 1
11
Sc 2
14
Type
Blood ingredients,Other ingredientsOther ingredients
Alog P
0.802
Chi 0
8.26758
Chi 1
5.21521
Chi 2
4.50122
In Ch I
InChI=1S/C9H13NO/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7,9,11H,10H2,1H3/t7-,9-/m1/s1
Mol Wt
151.209
Pmi X
27.959730.3337
Energy
13.8114.45
Sc 3 C
3
Sc 3 P
16
Smiles
c1([C@@]([H])(O[H])[C@@](N([H])[H])([H])C([H])([H])[H])c([H])c([H])c([H])c([H])c1[H]c1([H])c([H])c([C@@]([H])(O[H])[C@@]([H])(N([H])[H])C([H])([H])[H])c([H])c([H])c1[H]
Zagreb
50
37 Flag
37
Chi 3 C
0.69245
Chi 3 P
3.44496
Chi V 0
6.56601
Chi V 1
3.70157
Chi V 2
2.71463
C Count
9
Kappa 1
9.0909
Kappa 2
4.13265
Kappa 3
2.5
Mol Log P
1.0672
N Count
1
O Count
1
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2v2
Alog P Mr
44.912
Chi 3 Ch
0
Dipole X
-0.34620.84647
Dipole Y
-0.722620.15137
Dipole Z
-0.18272-0.7904
Iac Mean
1.39183
In Ch Ikey
DLNKOYKMWOXYQA-VXNVDRBHSA-N
Is Chiral
0
Suppress
0
Tcm Name
异株矮麻黄; 山岭麻黄; 麻黄(草麻黄); 木贼麻黄; 丽江麻黄; 双穗麻黄; 麻黄科; 膜果麻黄; 中麻黄; 斑子麻黄; 树状麻黄; 藏麻黄; 西藏中麻黄; 细子麻黄; 单子麻黄麻黄
Admet Bbb
-0.655
Chi V 3 C
0.36321
Chi V 3 P
1.63912
Es Sum D O
0
Es Sum T N
0
E Adj Equ
94.4347
E Adj Mag
134.606
Hba Count
0
Hbd Count
2
Iac Total
33.4041
Jurs Rasa
0.749510.7592
Jurs Rncg
0.35943
Jurs Rncs
12.785913.3251
Jurs Rpcg
0.74761
Jurs Rpcs
7.764468.1256
Jurs Rpsa
0.240790.25048
Jurs Sasa
306.679311.287
Jurs Tasa
232.831233.314
Jurs Tpsa
73.848277.9729
Num Atoms
11
Num Bonds
11
Num Rings
1
Shadow Xy
43.565645.8199
Shadow Xz
31.084131.6426
Shadow Yz
20.044520.677
Shadow Nu
2.110952.50122
Tcm Name2
Ephedra equisetinaYI ZHU AI MA HUANG; SHAN LING MA HUANG; MA HUANG; MU ZEI MA HUANG; LI JIANG MA HUANG; SHUANG SUI MA HUANG; MA HUANG KE; MO GUO MA HUANG; ZHONG MA HUANG; BAN ZI MA HUANG; SHU ZHUANG MA HUANG; ZANG MA HUANG; XI ZANG ZHONG MA HUANG; XI ZI MA HUANG; DAN ZI MA HUANG
V Adj Equ
82.7686
V Adj Mag
98.1075
Mol2 Path
/TCM_database/1.解表药(28-28)/1.发散风寒药(16-16)/麻黄/Ephedra equisetina/structure/norephedrine.mol2/TCM_database/2003_3d_all/6372.mol2
Reference
2, 660,1521, 5508
Chi V 3 Ch
0
Dipole Mag
0.821831.16797
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
9.472
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
8.23861
Kappa 2 Am
3.50755
Kappa 3 Am
2.03278
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
9.431
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.877
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
1.789
Es Sum S Nh2
5.517
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-262.239-266.846
Jurs Dpsa 3
39.394940.8068
Jurs Fnsa 1
0.927540.92861
Jurs Fnsa 2
-0.99804-0.99919
Jurs Fnsa 3
-0.12396-0.12676
Jurs Fpsa 1
0.071380.07245
Jurs Fpsa 2
0.008950.00909
Jurs Fpsa 3
0.004330.00449
Jurs Pnsa 1
284.459289.067
Jurs Pnsa 2
-306.077-311.034
Jurs Pnsa 3
-38.0156-39.4576
Jurs Ppsa 1
22.2204
Jurs Ppsa 3
1.349251.37927
Jurs Wnsa 1
87.237889.9828
Jurs Wnsa 2
-93.8674-96.821
Jurs Wnsa 3
-11.6586-12.2826
Jurs Wpsa 1
6.814546.91692
Jurs Wpsa 3
0.420.42299
Num Pi Bonds
0
Tcm Name En
Dioecious Small Ephedra; Gerard Ephedra; Chinese Ephedra; Mongolian Ephedra; Likiang Ephedra; Jointfir Ephedra; Przewalsk Ephedra; Intermediate Ephedra; Scalyseed Ephedra; Tall Ephedra; Cliff Ephedra; Tibet Intermediate Ephedra; Regel Ephedra; Oneseed EphedraHerba Ephedrae
Level1 Name
1.解表药(28-28)
Level2 Name
1.发散风寒药(16-16)
Admet Psa 2 D
47.355
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
-0.757
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
0.802
Admet Ext Ppb
-6.5356
Drug Likeness
0.664
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
1
Es Count S Nh2
1
Es Count S Nh3
0
Es Count Ss Nh
0
Es Count Sss N
0
Es Sum Sssss P
0
Num Hacceptors
2
Num Fragments
1
Num Hydrogens
13
Num Ring Bonds
6
Organic Count
11
Rad Of Gyration
1.813551.8218
Shadow Xyfrac
0.682230.70967
Shadow Xzfrac
0.671660.77497
Shadow Yzfrac
0.711020.74649
Strain Energy
14.2714.38
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
151.1
Molecular Sasa
332.285
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.01629.97236
Shadow Ylength
6.15586.70529
Shadow Zlength
4.004494.72411
Level1 Name En
exterior-releasing medicinal
Level2 Name En
wind-cold-dispersing
Admet Bbb Level
3
Isomeric Smiles
C[C@H]([C@H](C1=CC=CC=C1)O)N
Molecular Savol
288.879
Num Atom Classes
9
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.36644
Admet Solubility
-0.778
Canonical Smiles
CC(C(C1=CC=CC=C1)O)N
Herb Alias Names
phenylpropanolamine(+)-Norephedrinedl-Norephedrine(1S,2R)-2-amino-1-phenylpropan-1-old-NorephedrinePropadrine1r,2s-phenylpropylamine(+)-phenylpropanolamine37577-28-9
Minimized Energy
-0.460.07
Molecular Weight
151.100
Molecular Volume
132.39135.14
Molecular Weight
151.206
Molecule Formula
C9H13NO
Num Macro Chains
0
Molecular Formula
C9H13NO
Molecular Formula
C9H13NO
Molecular Formula
C9H13NO
Num Rotatable Bonds
2
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
11
Num Explicit Bonds
11
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
2
Molecular Polar Sasa
104.684
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-1.797
Admet Ext Hepatotoxic
-10.2863
Admet Unknown Alog P98
0
Molecular Surface Area
174.73
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
2
Molecular Polar Surface Area
46.25
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.315
Admet Ext Ppb Applicability#Md
8.73173
Fda Maximum Daily Dose (Fdamdd)
0.110
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
9.9212
Admet Ext Ppb Applicability#Mdpvalue
0.999074
Molecular Fractional Polar Surface Area
0.264
Admet Ext Hepatotoxic Applicability#Md
6.2004
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.130927
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.999935
Quantitative Estimate Of Drug Likeness（Qed）
0.664