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Herb: 12Ingredient: 1Links: 12
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 20415
- Core Entity Id
- 25872
- Source Entity Count
- 1
- Preferred Name
- Gluconicacid
- Name En
- Pubchem Id
- 23679778
- Smiles Canonical
- O=C(O)[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO
- Molecular Formula
- C6H11KO7
- Molecular Weight
- 234.2450
- Inchikey
- HLCFGWHYROZGBI-UHFFFAOYSA-M
- Inchi
- InChI=1S/C6H12O7.K/c7-1-2(8)3(9)4(10)5(11)6(12)13;/h2-5,7-11H,1H2,(H,12,13);/q;+1/p-1
- Isomeric Smiles
- C(C(C(C(C(C(=O)[O-])O)O)O)O)O.[K+]
- Cas Id
- Ob Score
- Mol Logp
- -7.8238
- Num H Donors
- 5
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.2970
- Polar Surface Area
- 138.4500
- Molecular Volume
- 149.5400
- Alogp
- -2.8130
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Gluconic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Gluconic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Gluconicacid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Gluconicacid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Gluconicacid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2,3,4,5,6-pentahydroxyhexanoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,3,4,5,6-pentahydroxyhexanoate
Role
alias
Source
HERB_v2
Preferred
No
Name
35087-77-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
35087-77-5
Role
alias
Source
HERB_v2
Preferred
No
Name
A829206
Role
alias
Source
itcmdb_public
Preferred
No
Name
A829206
Role
alias
Source
HERB_v2
Preferred
No
Name
D-Gluconic acid, potassium salt (1:1)
Role
alias
Source
itcmdb_public
Preferred
No
Name
D-Gluconic acid, potassium salt (1:1)
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID70956520
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID70956520
Role
alias
Source
HERB_v2
Preferred
No
Name
HLCFGWHYROZGBI-UHFFFAOYSA-M
Role
alias
Source
HERB_v2
Preferred
No
Name
HLCFGWHYROZGBI-UHFFFAOYSA-M
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL25198892
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL25198892
Role
alias
Source
itcmdb_public
Preferred
No
Name
kaliumgluconat
Role
alias
Source
HERB_v2
Preferred
No
Name
kaliumgluconat
Role
alias
Source
itcmdb_public
Preferred
No
Name
potassium
Role
alias
Source
HERB_v2
Preferred
No
Name
potassium
Role
alias
Source
itcmdb_public
Preferred
No
Name
potassium 2,3,4,5,6-pentahydroxyhexanoate
Role
alias
Source
HERB_v2
Preferred
No
Name
potassium 2,3,4,5,6-pentahydroxyhexanoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
potassium hexonate
Role
alias
Source
HERB_v2
Preferred
No
Name
potassium hexonate
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Gluconic acid2,3,4,5,6-pentahydroxyhexanoate35087-77-5A829206D-Gluconic acid, potassium salt (1:1)DTXSID70956520HLCFGWHYROZGBI-UHFFFAOYSA-MSCHEMBL25198892kaliumgluconatpotassiumpotassium 2,3,4,5,6-pentahydroxyhexanoatepotassium hexonate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN028031
Npass
NPC73584
Tcmid
256988599
Sym Map
SMIT15610SMIT18935
Pub Chem
2367977829927881
Tcmbank
TCMBANKIN050959
Etcm Ingredient
Gluconic acid
Itcmdb Generated
ITX-INGREDIENT-C5D408E96021ITX-INGREDIENT-D4B27A455A86
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.9312
Jx
3.95831
Jy
4.32536
Bic
0.79212
Cic
0.76923
Phi
4.99356
Sic
0.79212
Log D
-4.274
Sc 0
13
Sc 1
12
Sc 2
16
Type
Other ingredients
Alog P
-2.813
Chi 0
10.5939
Chi 1
5.91279
Chi 2
5.20689
In Ch I
InChI=1S/C6H12O7.K/c7-1-2(8)3(9)4(10)5(11)6(12)13;/h2-5,7-11H,1H2,(H,12,13);/q;+1/p-1
Mol Wt
234.245
Pmi X
40.0312
Energy
4.7
Sc 3 C
5
Sc 3 P
18
Smiles
C([H])([H])(O[H])[C@](O[H])([H])[C@@](O[H])([H])[C@]([H])(O[H])[C@@](O[H])([H])C(O[H])=O
Zagreb
56
Chi 3 C
1.14638
Chi 3 P
4.25177
Chi V 0
6.60803
Chi V 1
3.47367
Chi V 2
2.51418
Kappa 1
13
Kappa 2
5.67187
Kappa 3
3.7037
Mol Log P
-7.823799999999997
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
38.271
Chi 3 Ch
0
Dipole X
4.43193
Dipole Y
-0.46487
Dipole Z
-2.27661
Iac Mean
1.51662
In Ch Ikey
HLCFGWHYROZGBI-UHFFFAOYSA-M
Is Chiral
0
Suppress
0
Tcm Name
荷叶
Chi V 3 C
0.40478
Chi V 3 P
1.5077
Es Sum D O
10.09
Es Sum T N
0
E Adj Equ
110.045
E Adj Mag
160
Hba Count
1
Hbd Count
5
Iac Total
37.9156
Jurs Rasa
0.18672
Jurs Rncg
0.15561
Jurs Rncs
8.03667
Jurs Rpcg
0.33567
Jurs Rpcs
2.59434
Jurs Rpsa
0.81327
Jurs Sasa
340.187
Jurs Tasa
63.5214
Jurs Tpsa
276.666
Num Atoms
13
Num Bonds
12
Num Rings
0
Shadow Xy
48.4589
Shadow Xz
39.0624
Shadow Yz
21.7245
Shadow Nu
2.29788
Tcm Name2
HE YE
V Adj Equ
99.6227
V Adj Mag
110.039
Mol2 Path
/TCM_database/2003_3d_all/3421.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
5.0041
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
51.814
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
12.43
Kappa 2 Am
5.22255
Kappa 3 Am
3.3456
Num Hdonors
5
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
1
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
-1.726
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
-197.687
Jurs Dpsa 3
105.394
Jurs Fnsa 1
0.79055
Jurs Fnsa 2
-1.99936
Jurs Fnsa 3
-0.28433
Jurs Fpsa 1
0.20944
Jurs Fpsa 2
0.18098
Jurs Fpsa 3
0.02549
Jurs Pnsa 1
268.937
Jurs Pnsa 2
-680.156
Jurs Pnsa 3
-96.7221
Jurs Ppsa 1
71.2502
Jurs Ppsa 3
8.67226
Jurs Wnsa 1
91.4888
Jurs Wnsa 2
-231.38
Jurs Wnsa 3
-32.9036
Jurs Wpsa 1
24.2384
Jurs Wpsa 3
2.95019
Num Pi Bonds
0
Tcm Name En
Hindu Lotus Leaf
Admet Psa 2 D
142.193
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
6
Es Count Ss O
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.843
Es Sum Ss Nh2
0
Es Sum Sss Ch
-7.838
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
7
Num H Donors
6
Admet Alog P98
-2.813
Admet Ext Ppb
-12.3177
Drug Likeness
0.297
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
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 Hacceptors
7
Num Fragments
1
Num Hydrogens
12
Num Ring Bonds
0
Organic Count
13
Rad Of Gyration
2.6434
Shadow Xyfrac
0.64714
Shadow Xzfrac
0.6558
Shadow Yzfrac
0.66666
Strain Energy
4.33
Es Count Ss Ch2
1
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
196.058
Molecular Sasa
338.485
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
11.6992
Shadow Ylength
6.40047
Shadow Zlength
5.0913
Admet Bbb Level
4
Isomeric Smiles
C(C(C(C(C(C(=O)[O-])O)O)O)O)O.[K+]
Molecular Savol
296.119
Num Atom Classes
13
Num Bridge Bonds
0
Num H Acceptors
7
Num Repeat Units
0
Admet Ext Cyp2 D6
-5.34272
Admet Solubility
2.607
Canonical Smiles
C(C(C(C(C(C(=O)[O-])O)O)O)O)O.[K+]
Herb Alias Names
35087-77-5D-Gluconic acid, potassium salt (1:1)potassium2,3,4,5,6-pentahydroxyhexanoatekaliumgluconatpotassium hexonateSCHEMBL25198892DTXSID70956520HLCFGWHYROZGBI-UHFFFAOYSA-Mpotassium 2,3,4,5,6-pentahydroxyhexanoateA829206
Minimized Energy
0.37
Molecular Weight
196.060
Molecular Volume
149.54
Molecular Weight
196.155
Molecule Formula
C6H12O7
Num Macro Chains
0
Molecular Formula
C6H12O7
Molecular Formula
C6H12O7
Molecular Formula
C6H11KO7
Num Rotatable Bonds
5
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
256.5
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-0.132
Admet Ext Hepatotoxic
-7.20482
Admet Unknown Alog P98
0
Molecular Surface Area
199.24
Num Explicit Hydrogens
0
Num H Donors Lipinski
6
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
138.45
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.757
Admet Ext Ppb Applicability#Md
12.3248
Fda Maximum Daily Dose (Fdamdd)
0.008
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
13.7078
Admet Ext Ppb Applicability#Mdpvalue
0.043109
Molecular Fractional Polar Surface Area
0.694
Admet Ext Hepatotoxic Applicability#Md
8.4123
Admet Ext Cyp2 D6 Applicability#Mdpvalue
5.5e-05
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.743423
Quantitative Estimate Of Drug Likeness（Qed）
0.246