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Herb: 12Ingredient: 1Links: 12
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 42472
- Core Entity Id
- 85483
- Source Entity Count
- 1
- Preferred Name
- D-glucuronic acid
- Name En
- Pubchem Id
- 65041
- Smiles Canonical
- O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)C(=O)O
- Molecular Formula
- C6H10O7
- Molecular Weight
- 194.1390
- Inchikey
- IAJILQKETJEXLJ-QTBDOELSSA-N
- Inchi
- InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h1-5,8-11H,(H,12,13)/t2-,3+,4-,5-/m0/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- -2.6640
- Num H Donors
- 5
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 5
- Drug Likeness
- Polar Surface Area
- 135.2900
- Molecular Volume
- 138.5700
- Alogp
- -2.6640
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
D-(+)-glucuronic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
D-glucuronic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
雷丸
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Omphalia lapidescens
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
D-(+)-glucuronic acid雷丸Omphalia lapidescens
Cross References
Trusted external identifiers retained for this final record.
Tcmbank
TCMBANKIN008088
Etcm Ingredient
D-(+)-glucuronic acidD-glucuronic acid
Itcmdb Generated
ITX-INGREDIENT-1FBF65816CE6ITX-INGREDIENT-A9AEA2EDFBA9ITX-INGREDIENT-E560B4FCDE15
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.71929
Jx
4.03273
Jy
4.40736
Bic
0.71422
Cic
0.98114
Phi
4.66642
Sic
0.73485
Log D
-4.124
Sc 0
13
Sc 1
12
Sc 2
16
Alog P
-2.664
Chi 0
10.5939
Chi 1
5.91278
Chi 2
5.20689
Pmi X
38.6265
Energy
6.25
Sc 3 C
5
Sc 3 P
18
Smiles
O=C([H])[C@@]([H])([C@]([H])([C@@]([H])([C@@]([H])(C(O[H])=O)O[H])O[H])O[H])O[H]
Zagreb
56
37 Flag
37
Chi 3 C
1.14638
Chi 3 P
4.25177
Chi V 0
6.43931
Chi V 1
3.31823
Chi V 2
2.39093
C Count
6
Kappa 1
13
Kappa 2
5.67187
Kappa 3
3.7037
N Count
0
O Count
7
P Count
0
Sc 3 Ch
0
S Count
0
Alog P Mr
37.213
Chi 3 Ch
0
Dipole X
0.7774
Dipole Y
-1.16633
Dipole Z
2.47154
Iac Mean
1.55049
Is Chiral
0
Tcm Name
雷丸
Chi V 3 C
0.38543
Chi V 3 P
1.41575
Es Sum D O
19.958
Es Sum T N
0
E Adj Equ
110.045
E Adj Mag
160
Hba Count
2
Hbd Count
4
Iac Total
35.6614
Jurs Rasa
0.19036
Jurs Rncg
0.15927
Jurs Rncs
5.15398
Jurs Rpcg
0.29593
Jurs Rpcs
2.43022
Jurs Rpsa
0.80963
Jurs Sasa
336.224
Jurs Tasa
64.0044
Jurs Tpsa
272.22
Num Atoms
13
Num Bonds
12
Num Rings
0
Shadow Xy
48.0286
Shadow Xz
38.0261
Shadow Yz
22.0407
Shadow Nu
2.28563
V Adj Equ
99.6227
V Adj Mag
110.039
Mol2 Path
/TCM_database/18.驱虫药(9-9)/雷丸/structure/3D/D-glucuronic acid.mol2
Chi V 3 Ch
0
Dipole Mag
2.84134
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
43.192
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
12.14
Kappa 2 Am
4.997
Kappa 3 Am
3.16778
Num Chains
6
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
0
Num Rings7
0
Num Rings8
0
Es Count D O
2
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
-0.081
Es Sum Dss C
-1.76
Es Sum S Ch3
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-191.792
Jurs Dpsa 3
101.372
Jurs Fnsa 1
0.78521
Jurs Fnsa 2
-1.90831
Jurs Fnsa 3
-0.26744
Jurs Fpsa 1
0.21478
Jurs Fpsa 2
0.21051
Jurs Fpsa 3
0.03406
Jurs Pnsa 1
264.008
Jurs Pnsa 2
-641.619
Jurs Pnsa 3
-89.9181
Jurs Ppsa 1
72.2163
Jurs Ppsa 3
11.4544
Jurs Wnsa 1
88.766
Jurs Wnsa 2
-215.728
Jurs Wnsa 3
-30.2327
Jurs Wpsa 1
24.2809
Jurs Wpsa 3
3.85124
Num Pi Bonds
0
Tcm Name En
Omphalia lapidescens
Level1 Name
18.驱虫药(9-9)
Admet Psa 2 D
138.679
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
5
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
-8.311
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
7
Num H Donors
5
Admet Alog P98
-2.663
Admet Ext Ppb
-8.70717
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
1
Es Count S Ch3
0
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
0
Es Count Sss N
0
Es Sum Sssss P
0
Num Fragments
1
Num Hydrogens
10
Num Ring Bonds
0
Organic Count
13
Rad Of Gyration
2.69256
Shadow Xyfrac
0.65201
Shadow Xzfrac
0.64341
Shadow Yzfrac
0.68389
Strain Energy
5.17
Es Count Ss Ch2
0
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
194.043
Molecular Sasa
331.696
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
11.6225
Shadow Ylength
6.33789
Shadow Zlength
5.085
Level1 Name En
worm-expelling medicinal
Admet Bbb Level
4
Molecular Savol
293.353
Num Atom Classes
13
Num Bridge Bonds
0
Num H Acceptors
7
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.95099
Admet Solubility
2.357
Minimized Energy
1.08
Molecular Weight
194.040
Molecular Volume
138.57
Molecular Weight
194.139
Num Macro Chains
0
Molecular Formula
C6H10O7
Molecular Formula
C6H10O7
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
13
Num Explicit Bonds
12
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
0
Num Rotatable Bonds
5
Molecular Polar Sasa
247.837
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-0.741
Admet Ext Hepatotoxic
-8.2516
Admet Unknown Alog P98
0
Molecular Surface Area
193.62
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
7
Molecular Polar Surface Area
135.29
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.747
Admet Ext Ppb Applicability#Md
10.2219
Fda Maximum Daily Dose (Fdamdd)
0.003
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
13.3499
Admet Ext Ppb Applicability#Mdpvalue
0.842546
Molecular Fractional Polar Surface Area
0.698
Admet Ext Hepatotoxic Applicability#Md
6.23745
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000132
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.999917
Quantitative Estimate Of Drug Likeness（Qed）
0.223