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Herb: 9Ingredient: 1Target: 12Links: 21
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 10317
- Core Entity Id
- 14628
- Source Entity Count
- 1
- Preferred Name
- Dextrin corn
- Name En
- Pubchem Id
- 79025
- Smiles Canonical
- C(C1C(C(C(C(O1)O)O)O)O)O
- Molecular Formula
- C6H12O6
- Molecular Weight
- 180.1560
- Inchikey
- WQZGKKKJIJFFOK-DVKNGEFBSA-N
- Inchi
- InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6+/m1/s1
- Isomeric Smiles
- C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)O)O)O)O
- Cas Id
- Ob Score
- 50.3810
- Mol Logp
- -3.2214
- Num H Donors
- 5
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.2900
- Polar Surface Area
- 110.3800
- Molecular Volume
- 134.1100
- Alogp
- -2.5140
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Dextrin Corn
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Alpha-d-glucopyranose
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Alpha-d-glucopyranose
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Anhydrous Glucose
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Dextrin Corn
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Dextrin corn
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Dextrin corn
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(2S,3R,4S,5S,6R)-6-(Hydroxymethyl)tetrahydro-2H-pyran-2,3,4,5-tetraol
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S,3R,4S,5S,6R)-6-(Hydroxymethyl)tetrahydro-2H-pyran-2,3,4,5-tetraol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S,3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S,3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
Role
alias
Source
HERB_v2
Preferred
No
Name
492-62-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
492-62-6
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:17925
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:17925
Role
alias
Source
itcmdb_public
Preferred
No
Name
Glucopyranose, alpha-D-
Role
alias
Source
HERB_v2
Preferred
No
Name
Glucopyranose, alpha-D-
Role
alias
Source
itcmdb_public
Preferred
No
Name
alpha-D-Glc
Role
alias
Source
HERB_v2
Preferred
No
Name
alpha-D-Glc
Role
alias
Source
itcmdb_public
Preferred
No
Name
alpha-D-Glucopyranose
Role
alias
Source
HERB_v2
Preferred
No
Name
alpha-D-Glucopyranose
Role
alias
Source
itcmdb_public
Preferred
No
Name
alpha-D-glucose
Role
alias
Source
HERB_v2
Preferred
No
Name
alpha-D-glucose
Role
alias
Source
itcmdb_public
Preferred
No
Name
alpha-Dextrose
Role
alias
Source
HERB_v2
Preferred
No
Name
alpha-Dextrose
Role
alias
Source
itcmdb_public
Preferred
No
Name
alpha-glucose
Role
alias
Source
HERB_v2
Preferred
No
Name
alpha-glucose
Role
alias
Source
itcmdb_public
Preferred
No
Name
芦根
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Phragmites communis Trin
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
2.清热药(64-64)
Role
level1_name
Source
TCMBank
Preferred
No
Name
heat-clearing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
1.清热泻火药(13-13)
Role
level2_name
Source
TCMBank
Preferred
No
Name
heat-clearing and fire-purging medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Alpha-d-glucopyranoseAnhydrous Glucose(2S,3R,4S,5S,6R)-6-(Hydroxymethyl)tetrahydro-2H-pyran-2,3,4,5-tetraol(2S,3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol492-62-6CHEBI:17925Glucopyranose, alpha-D-alpha-D-Glcalpha-D-glucosealpha-Dextrosealpha-glucose芦根Phragmites communis Trin2.清热药(64-64)heat-clearing medicinal1.清热泻火药(13-13)heat-clearing and fire-purging medicinal
Cross References
Trusted external identifiers retained for this final record.
Cas
492-62-6
Herb
HBIN015489HBIN023509
Npass
NPC92246
Tcmid
3745341816
Tcmsp
MOL001731
Sym Map
SMIT04100SMIT22351
Pub Chem
79025
Tcmbank
TCMBANKIN007888
Etcm Ingredient
alpha-D-glucose
Itcmdb Generated
ITX-INGREDIENT-B9899A331ECDITX-INGREDIENT-A1C63A7D3508ITX-INGREDIENT-F72907DE132C
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.52205
Jx
2.45778
Jy
2.692
Bic
0.7035
Cic
1.0629
Phi
2.99364
Sic
0.7035
Log D
-2.514
Sc 0
12
Sc 1
12
Sc 2
17
Type
Other ingredientsQC ingredients
Alog P
-2.514
Chi 0
9.30096
Chi 1
5.57458
Chi 2
4.95866
In Ch I
InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6+/m1/s1
Mol Wt
180.156
Pmi X
56.3363
Energy
1.78
Sc 3 C
5
Sc 3 P
22
Smiles
O([H])[C@@]1([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H]
Zagreb
58
37 Flag
37
Chi 3 C
0.97971
Chi 3 P
4.49873
Chi V 0
6.23817
Chi V 1
3.562
Chi V 2
2.71944
C Count
6
Kappa 1
10.0833
Kappa 2
3.80622
Kappa 3
1.8595
Mol Log P
-3.221399999999999
N Count
0
O Count
6
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2v2
Alog P Mr
35.923
Chi 3 Ch
0
Dipole X
0.70863
Dipole Y
0.01464
Dipole Z
-1.60032
Iac Mean
1.5
In Ch Ikey
WQZGKKKJIJFFOK-DVKNGEFBSA-N
Is Chiral
0
Ob Score
50.38150.38137314
Suppress
0
Tcm Name
芦根
Chi V 3 C
0.41528
Chi V 3 P
1.86705
Es Sum D O
0
Es Sum T N
0
E Adj Equ
113.546
E Adj Mag
172.974
Hba Count
1
Hbd Count
4
Iac Total
36
Jurs Rasa
0.26237
Jurs Rncg
0.17408
Jurs Rncs
8.76651
Jurs Rpcg
0.25305
Jurs Rpcs
4.21731
Jurs Rpsa
0.73762
Jurs Sasa
311.143
Jurs Tasa
81.6359
Jurs Tpsa
229.507
Num Atoms
12
Num Bonds
12
Num Rings
1
Shadow Xy
43.5934
Shadow Xz
30.3004
Shadow Yz
24.8606
Shadow Nu
1.89659
V Adj Equ
93.6032
V Adj Mag
110.039
Mol2 Path
/TCM_database/2.清热药(64-64)/1.清热泻火药(13-13)/芦根/structure/alpha-D-glucose.mol2
Chi V 3 Ch
0
Dipole Mag
1.75025
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
44.657
Es Sum Ss O
4.575
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
9.84503
Kappa 2 Am
3.64891
Kappa 3 Am
1.76232
Num Hdonors
5
Num Chains
5
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
0
Es Sum Sss N
0
Jurs Dpsa 1
-147.871
Jurs Dpsa 3
96.9403
Jurs Fnsa 1
0.73762
Jurs Fnsa 2
-1.6674
Jurs Fnsa 3
-0.28141
Jurs Fpsa 1
0.26237
Jurs Fpsa 2
0.19041
Jurs Fpsa 3
0.03015
Jurs Pnsa 1
229.507
Jurs Pnsa 2
-518.799
Jurs Pnsa 3
-87.5569
Jurs Ppsa 1
81.6359
Jurs Ppsa 3
9.38341
Jurs Wnsa 1
71.4095
Jurs Wnsa 2
-161.421
Jurs Wnsa 3
-27.2427
Jurs Wpsa 1
25.4004
Jurs Wpsa 3
2.91958
Num Pi Bonds
0
Tcm Name En
Phragmites communis Trin
Level1 Name
2.清热药(64-64)
Level2 Name
1.清热泻火药(13-13)
Admet Psa 2 D
113.007
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
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.526
Es Sum Ss Nh2
0
Es Sum Sss Ch
-7.041
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
6
Num H Donors
5
Admet Alog P98
-2.514
Admet Ext Ppb
-20.5037
Drug Likeness
0.29
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
0
Es Count Sss N
0
Es Sum Sssss P
0
Num Hacceptors
6
Num Fragments
1
Num Hydrogens
12
Num Ring Bonds
6
Organic Count
12
Rad Of Gyration
1.60495
Shadow Xyfrac
0.63569
Shadow Xzfrac
0.64833
Shadow Yzfrac
0.68756
Strain Energy
3.19
Es Count Ss Ch2
1
Es Count Ss Nh2
0
Es Count Sss Ch
5
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
180.063
Molecular Sasa
315.862
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
9.41481
Shadow Ylength
7.28379
Shadow Zlength
4.96407
Level1 Name En
heat-clearing medicinal
Level2 Name En
heat-clearing and fire-purging medicinal
Admet Bbb Level
4
Isomeric Smiles
C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)O)O)O)O
Molecular Savol
274.588
Molecule Weight
180.18
Num Atom Classes
12
Num Bridge Bonds
0
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
-5.58948
Admet Solubility
2.255
Canonical Smiles
C(C1C(C(C(C(O1)O)O)O)O)O
Herb Alias Names
alpha-D-glucose492-62-6alpha-Dextrosealpha-glucose(2S,3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrolGlucopyranose, alpha-D-alpha-D-Glc(2S,3R,4S,5S,6R)-6-(Hydroxymethyl)tetrahydro-2H-pyran-2,3,4,5-tetraolCHEBI:17925
Minimized Energy
-1.41
Molecular Weight
180.060
Molecular Volume
134.11
Molecular Weight
180.156
Molecule Formula
C6H1206|C6H12O6
Num Macro Chains
0
Molecular Formula
C6H12O6
Molecular Formula
C6H12O6
Molecular Formula
C6H12O6
Num Rotatable Bonds
1
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
12
Num Explicit Bonds
12
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
1
Molecular Polar Sasa
200.19
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
0.663
Admet Ext Hepatotoxic
-9.68144
Admet Unknown Alog P98
0
Molecular Surface Area
174.25
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
6
Molecular Polar Surface Area
110.38
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.633
Admet Ext Ppb Applicability#Md
10.5499
Fda Maximum Daily Dose (Fdamdd)
0.002
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
12.6435
Admet Ext Ppb Applicability#Mdpvalue
0.713121
Molecular Fractional Polar Surface Area
0.633
Admet Ext Hepatotoxic Applicability#Md
6.29475
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000701
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.999883
Quantitative Estimate Of Drug Likeness（Qed）
0.290