Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Ingredient: 1Target: 7Links: 7
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 54352
- Core Entity Id
- 97363
- Source Entity Count
- 1
- Preferred Name
- 牛乳
- Name En
- Pubchem Id
- 967
- Smiles Canonical
- O=C(O)c1cc(=O)[nH]c(=O)[nH]1
- Molecular Formula
- C5H4N2O4
- Molecular Weight
- 156.0960
- Inchikey
- PXQPEWDEAKTCGB-UHFFFAOYSA-N
- Inchi
- InChI=1S/C5H4N2O4/c8-3-1-2(4(9)10)6-5(11)7-3/h1H,(H,9,10)(H2,6,7,8,11)
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- -1.1520
- Num H Donors
- 3
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 1
- Drug Likeness
- Polar Surface Area
- 95.5000
- Molecular Volume
- 100.1500
- Alogp
- -1.1520
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
牛乳
Role
TCM_name
Source
TCMBank
Preferred
No
Name
NIU RU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Cow Milk
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
NIU RUCow Milk
Cross References
Trusted external identifiers retained for this final record.
Tcmbank
TCMBANKIN052132
Itcmdb Generated
ITX-INGREDIENT-6FBBBEDEF727
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.84535
Jx
2.70155
Jy
2.94241
Bic
0.72829
Cic
0.61408
Phi
1.6902
Sic
0.82249
Log D
-2.625
Sc 0
11
Sc 1
11
Sc 2
15
Alog P
-1.152
Chi 0
8.43072
Chi 1
5.09222
Chi 2
4.92154
Pmi X
45.3823
Energy
4.94
Sc 3 C
4
Sc 3 P
16
Smiles
N1([H])C(=O)C([H])=C(C(=O)O[H])N([H])C1=O
Zagreb
52
Chi 3 C
1.07735
Chi 3 P
3.15778
Chi V 0
5.2493
Chi V 1
2.66332
Chi V 2
1.80654
Kappa 1
9.0909
Kappa 2
3.59999
Kappa 3
2.5
Sc 3 Ch
0
Alog P Mr
33.349
Chi 3 Ch
0
Dipole X
0.60768
Dipole Y
-1.15931
Dipole Z
-0.00041
Iac Mean
1.93291
Is Chiral
0
Tcm Name
牛乳
Chi V 3 C
0.22776
Chi V 3 P
0.99077
Es Sum D O
31.1
Es Sum T N
0
E Adj Equ
97.7664
E Adj Mag
147.207
Hba Count
3
Hbd Count
2
Iac Total
28.9937
Jurs Rasa
0.09785
Jurs Rncg
0.20294
Jurs Rncs
10.1333
Jurs Rpcg
0.30903
Jurs Rpcs
3.5081
Jurs Rpsa
0.90214
Jurs Sasa
293.729
Jurs Tasa
28.7416
Jurs Tpsa
264.987
Num Atoms
11
Num Bonds
11
Num Rings
1
Shadow Xy
41.5521
Shadow Xz
21.4064
Shadow Yz
19.7913
Shadow Nu
2.36424
Tcm Name2
NIU RU
V Adj Equ
82.7686
V Adj Mag
98.1075
Mol2 Path
/TCM_database/2003_3d_all/6509.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
1.30891
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
8.31
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
7.41741
Kappa 2 Am
2.50656
Kappa 3 Am
1.61577
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
3
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
0.795
Es Sum Dss C
-3.312
Es Sum S Ch3
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
3.772
Es Sum Sss N
0
Jurs Dpsa 1
-174.898
Jurs Dpsa 3
74.2882
Jurs Fnsa 1
0.79772
Jurs Fnsa 2
-1.28476
Jurs Fnsa 3
-0.21802
Jurs Fpsa 1
0.20227
Jurs Fpsa 2
0.20237
Jurs Fpsa 3
0.0349
Jurs Pnsa 1
234.313
Jurs Pnsa 2
-377.369
Jurs Pnsa 3
-64.0358
Jurs Ppsa 1
59.4154
Jurs Ppsa 3
10.2524
Jurs Wnsa 1
68.8246
Jurs Wnsa 2
-110.844
Jurs Wnsa 3
-18.8092
Jurs Wpsa 1
17.452
Jurs Wpsa 3
3.01142
Num Pi Bonds
0
Tcm Name En
Cow Milk
Admet Psa 2 D
98.338
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
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
6
Num H Donors
3
Admet Alog P98
-0.958
Admet Ext Ppb
-13.6959
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
1
Es Count Dss C
4
Es Count S Ch3
0
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
2
Es Count Sss N
0
Es Sum Sssss P
0
Num Fragments
1
Num Hydrogens
4
Num Ring Bonds
6
Organic Count
11
Rad Of Gyration
1.95355
Shadow Xyfrac
0.68549
Shadow Xzfrac
0.78319
Shadow Yzfrac
0.77192
Strain Energy
5.61
Es Count Ss Ch2
0
Es Count Ss Nh2
0
Es Count Sss Ch
0
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
156.017
Molecular Sasa
295.333
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
8.03863
Shadow Ylength
7.54061
Shadow Zlength
3.40008
Admet Bbb Level
4
Molecular Savol
265.166
Num Atom Classes
11
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.87447
Admet Solubility
0.055
Minimized Energy
-0.67
Molecular Volume
100.15
Molecular Weight
156.096
Num Macro Chains
0
Molecular Formula
C5H4N2O4
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
162.845
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-0.905
Admet Ext Hepatotoxic
-2.6264
Admet Unknown Alog P98
0
Molecular Surface Area
143.55
Num Explicit Hydrogens
0
Num H Donors Lipinski
3
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
5
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
6
Molecular Polar Surface Area
95.5
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.551
Admet Ext Ppb Applicability#Md
12.05
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
14.1685
Admet Ext Ppb Applicability#Mdpvalue
0.084592
Molecular Fractional Polar Surface Area
0.665
Admet Ext Hepatotoxic Applicability#Md
8.69301
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000017
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.612687