Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 12Links: 13
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 52183
- Core Entity Id
- 95194
- Source Entity Count
- 1
- Preferred Name
- 1-Deoxynojirimycin
- Name En
- Pubchem Id
- 29435
- Smiles Canonical
- OC[C@H]1NC[C@H](O)[C@@H](O)[C@@H]1O
- Molecular Formula
- C6H13NO4
- Molecular Weight
- 163.1720
- Inchikey
- LXBIFEVIBLOUGU-JGWLITMVSA-N
- Inchi
- InChI=1S/C6H13NO4/c8-2-3-5(10)6(11)4(9)1-7-3/h3-11H,1-2H2/t3-,4+,5-,6-/m1/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- -2.4400
- Num H Donors
- 5
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 1
- Drug Likeness
- Polar Surface Area
- 92.9500
- Molecular Volume
- 128.2800
- Alogp
- -2.4400
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
1-Deoxynojirimycin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1-Deoxynojirimycin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
1-Deoxynojirimycin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
桑叶
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Morus alba
Role
TCM_name_en
Source
TCMBank
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
2.发散风热药(12-12)
Role
level2_name
Source
TCMBank
Preferred
No
Name
wind-heat dispersing
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
桑叶Morus alba1.解表药(28-28)exterior-releasing medicinal2.发散风热药(12-12)wind-heat dispersing
Cross References
Trusted external identifiers retained for this final record.
Tcmbank
TCMBANKIN043940
Etcm Ingredient
1-Deoxynojirimycin
Itcmdb Generated
ITX-INGREDIENT-8D037F91700BITX-INGREDIENT-E31DA6D68CBB
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.66353
Jx
2.38568
Jy
2.55785
Bic
0.76993
Cic
0.79589
Phi
2.80093
Sic
0.76993
Log D
-2.511
Sc 0
11
Sc 1
11
Sc 2
15
Type
Other ingredients
Alog P
-2.44
Chi 0
8.43072
Chi 1
5.1639
Chi 2
4.44119
Pmi X
39.5727
Energy
1.47
Sc 3 C
4
Sc 3 P
19
Smiles
O([H])[C@@]([H])([C@@]([H])([C@]([H])(C([H])([H])N1[H])O[H])O[H])[C@@]1([H])C([H])([H])O[H]
Zagreb
52
37 Flag
37
Chi 3 C
0.78726
Chi 3 P
3.98766
Chi V 0
6.01246
Chi V 1
3.54954
Chi V 2
2.74584
C Count
6
Kappa 1
9.0909
Kappa 2
3.59999
Kappa 3
1.77285
N Count
1
O Count
4
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
36.574
Chi 3 Ch
0
Dipole X
-1.70734
Dipole Y
0.68847
Dipole Z
-0.29749
Iac Mean
1.60098
Is Chiral
0
Suppress
0
Tcm Name
桑叶
Chi V 3 C
0.39539
Chi V 3 P
1.94226
Es Sum D O
0
Es Sum T N
0
E Adj Equ
97.7664
E Adj Mag
147.207
Hba Count
0
Hbd Count
5
Iac Total
38.4236
Jurs Rasa
0.37922
Jurs Rncg
0.21142
Jurs Rncs
8.92525
Jurs Rpcg
0.24235
Jurs Rpcs
2.28289
Jurs Rpsa
0.62077
Jurs Sasa
295.521
Jurs Tasa
112.068
Jurs Tpsa
183.453
Num Atoms
11
Num Bonds
11
Num Rings
1
Shadow Xy
43.4292
Shadow Xz
28.1275
Shadow Yz
20.8786
Shadow Nu
2.41049
V Adj Equ
82.7686
V Adj Mag
98.1075
Mol2 Path
/TCM_database/1.解表药(28-28)/2.发散风热药(12-12)/桑叶/structure/1-Deoxynojirimycin.mol2
Reference
2170, 4155
Chi V 3 Ch
0
Dipole Mag
1.86479
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
35.929
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
8.89259
Kappa 2 Am
3.46471
Kappa 3 Am
1.68694
Num Chains
4
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
0
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0
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
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
2.688
Es Sum Sss N
0
Jurs Dpsa 1
-71.3845
Jurs Dpsa 3
76.5121
Jurs Fnsa 1
0.62077
Jurs Fnsa 2
-1.1586
Jurs Fnsa 3
-0.23588
Jurs Fpsa 1
0.37922
Jurs Fpsa 2
0.16992
Jurs Fpsa 3
0.02303
Jurs Pnsa 1
183.453
Jurs Pnsa 2
-342.39
Jurs Pnsa 3
-69.7056
Jurs Ppsa 1
112.068
Jurs Ppsa 3
6.80649
Jurs Wnsa 1
54.2141
Jurs Wnsa 2
-101.183
Jurs Wnsa 3
-20.5995
Jurs Wpsa 1
33.1185
Jurs Wpsa 3
2.01146
Num Pi Bonds
0
Tcm Name En
Morus alba
Level1 Name
1.解表药(28-28)
Level2 Name
2.发散风热药(12-12)
Admet Psa 2 D
96.072
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
4
Es Count Ss O
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.048
Es Sum Ss Nh2
0
Es Sum Sss Ch
-3.738
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
5
Num H Donors
5
Admet Alog P98
-2.44
Admet Ext Ppb
-13.205
Es Count Aa Ch
0
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
0
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
0
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
13
Num Ring Bonds
6
Organic Count
11
Rad Of Gyration
1.54226
Shadow Xyfrac
0.65952
Shadow Xzfrac
0.75104
Shadow Yzfrac
0.76428
Strain Energy
2.38
Es Count Ss Ch2
2
Es Count Ss Nh2
0
Es Count Sss Ch
4
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
163.084
Molecular Sasa
316.13
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
9.50137
Shadow Ylength
6.9305
Shadow Zlength
3.94167
Level1 Name En
exterior-releasing medicinal
Level2 Name En
wind-heat dispersing
Admet Bbb Level
4
Molecular Savol
273.369
Num Atom Classes
11
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.7679
Admet Solubility
2.238
Minimized Energy
-0.91
Molecular Weight
163.080
Molecular Volume
128.28
Molecular Weight
163.172
Molecule Formula
C6H13NO4
Num Macro Chains
0
Molecular Formula
C6H13NO4
Molecular Formula
C6H13NO4
Num Aromatic Bonds
0
Num Aromatic Rings
0
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
1
Molecular Polar Sasa
173.745
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
0.733
Admet Ext Hepatotoxic
-5.46508
Admet Unknown Alog P98
0
Molecular Surface Area
165.18
Num Explicit Hydrogens
0
Num H Donors Lipinski
5
Num Pseudo Stereo Atoms
0
Admet Absorption Level
3
Admet Solubility Level
5
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
5
Molecular Polar Surface Area
92.95
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.549
Admet Ext Ppb Applicability#Md
12.1961
Fda Maximum Daily Dose (Fdamdd)
0.017
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
13.1908
Admet Ext Ppb Applicability#Mdpvalue
0.059788
Molecular Fractional Polar Surface Area
0.562
Admet Ext Hepatotoxic Applicability#Md
8.04347
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000193
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.874441
Quantitative Estimate Of Drug Likeness（Qed）
0.285