Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Target: 12Links: 24
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 12610
- Core Entity Id
- 17186
- Source Entity Count
- 1
- Preferred Name
- Bgc
- Name En
- Pubchem Id
- 64689
- Smiles Canonical
- C(C1C(C(C(C(O1)O)O)O)O)O
- Molecular Formula
- C6H12O6
- Molecular Weight
- 180.1560
- Inchikey
- WQZGKKKJIJFFOK-VFUOTHLCSA-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
- 108942-17-2
- Ob Score
- 48.0860
- 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
- 136.5100
- Alogp
- -2.5140
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Bgc
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Bgc
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Bgc
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
28905-12-6
Role
alias
Source
HERB_v2
Preferred
No
Name
28905-12-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
492-61-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
492-61-5
Role
alias
Source
HERB_v2
Preferred
No
Name
9001-37-0
Role
alias
Source
HERB_v2
Preferred
No
Name
9001-37-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
Glucosides
Role
alias
Source
itcmdb_public
Preferred
No
Name
Glucosides
Role
alias
Source
HERB_v2
Preferred
No
Name
b-d-glucose
Role
alias
Source
HERB_v2
Preferred
No
Name
b-d-glucose
Role
alias
Source
itcmdb_public
Preferred
No
Name
beta-D-glucopyranose
Role
alias
Source
HERB_v2
Preferred
No
Name
beta-D-glucopyranose
Role
alias
Source
itcmdb_public
Preferred
No
Name
beta-D-glucose
Role
alias
Source
HERB_v2
Preferred
No
Name
beta-D-glucose
Role
alias
Source
itcmdb_public
Preferred
No
Name
beta-Dextrose
Role
alias
Source
HERB_v2
Preferred
No
Name
beta-Dextrose
Role
alias
Source
itcmdb_public
Preferred
No
Name
beta-glucose
Role
alias
Source
HERB_v2
Preferred
No
Name
beta-glucose
Role
alias
Source
itcmdb_public
Preferred
No
Name
glucoside
Role
alias
Source
HERB_v2
Preferred
No
Name
glucoside
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
Name
Glucoside
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(+)-Glucose
Role
alias
Source
TCMBank
Preferred
No
Name
(1,2-beta-D-glucosyl)n
Role
alias
Source
TCMBank
Preferred
No
Name
(1->2)-beta-D-glucopyranan
Role
alias
Source
TCMBank
Preferred
No
Name
(1->3)-beta-D-glucan
Role
alias
Source
TCMBank
Preferred
No
Name
(1->3)-beta-D-glucopyranan
Role
alias
Source
TCMBank
Preferred
No
Name
(1->4)-beta-D-glucan
Role
alias
Source
TCMBank
Preferred
No
Name
(1->4)-beta-D-glucopyranan
Role
alias
Source
TCMBank
Preferred
No
Name
(1->6)-beta-D-glucan
Role
alias
Source
TCMBank
Preferred
No
Name
(1->6)-beta-D-glucopyranan
Role
alias
Source
TCMBank
Preferred
No
Name
(2R,3R,4S,5R,6R)-6-(Hydroxymethyl)tetrahydro-2H-pyran-2,3,4,5-tetraol
Role
alias
Source
TCMBank
Preferred
No
Name
(2R,3R,4S,5S,6R)-6-(Hydroxymethyl)tetrahydro-2H-pyran-2,3,4,5-tetraol
Role
alias
Source
TCMBank
Preferred
No
Name
(2R,3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
Role
alias
Source
TCMBank
Preferred
No
Name
.beta.-D-Glucopyranose
Role
alias
Source
TCMBank
Preferred
No
Name
.beta.-D-Glucose
Role
alias
Source
TCMBank
Preferred
No
Name
1,2-beta-D-Glucan
Role
alias
Source
TCMBank
Preferred
No
Name
1,5]
Role
alias
Source
TCMBank
Preferred
No
Name
108942-17-2
Role
alias
Source
TCMBank
Preferred
No
Name
128009-02-9
Role
alias
Source
TCMBank
Preferred
No
Name
133947-06-5
Role
alias
Source
TCMBank
Preferred
No
Name
136760-05-9
Role
alias
Source
TCMBank
Preferred
No
Name
207381-EP2280004A1
Role
alias
Source
TCMBank
Preferred
No
Name
207381-EP2280020A1
Role
alias
Source
TCMBank
Preferred
No
Name
207381-EP2280021A1
Role
alias
Source
TCMBank
Preferred
No
Name
492-64-8
Role
alias
Source
TCMBank
Preferred
No
Name
50986-29-3
Role
alias
Source
TCMBank
Preferred
No
Name
53991-51-8
Role
alias
Source
TCMBank
Preferred
No
Name
6-(hydroxymethyl)tetrahydro-2H-pyran-2,3,4,5-tetrol
Role
alias
Source
TCMBank
Preferred
No
Name
AC1L21QQ
Role
alias
Source
TCMBank
Preferred
No
Name
AE-562/43459286
Role
alias
Source
TCMBank
Preferred
No
Name
AJ-45802
Role
alias
Source
TCMBank
Preferred
No
Name
AK306225
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS016010209
Role
alias
Source
TCMBank
Preferred
No
Name
AX8115243
Role
alias
Source
TCMBank
Preferred
No
Name
BDBM50240803
Role
alias
Source
TCMBank
Preferred
No
Name
BG01505598
Role
alias
Source
TCMBank
Preferred
No
Name
BGC
Role
alias
Source
TCMBank
Preferred
No
Name
Beta-D-glucose anhydrous
Role
alias
Source
TCMBank
Preferred
No
Name
C00221
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:15903
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:18246
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:27380
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:27517
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:37671
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL1614854
Role
alias
Source
TCMBank
Preferred
No
Name
CTK8F0914
Role
alias
Source
TCMBank
Preferred
No
Name
Callose
Role
alias
Source
TCMBank
Preferred
No
Name
Curdlan
Role
alias
Source
TCMBank
Preferred
No
Name
D07ONX
Role
alias
Source
TCMBank
Preferred
No
Name
DB-051616
Role
alias
Source
TCMBank
Preferred
No
Name
DB02379
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 207-756-2
Role
alias
Source
TCMBank
Preferred
No
Name
FCH1120200
Role
alias
Source
TCMBank
Preferred
No
Name
FT-0622903
Role
alias
Source
TCMBank
Preferred
No
Name
FT-0626726
Role
alias
Source
TCMBank
Preferred
No
Name
G0047
Role
alias
Source
TCMBank
Preferred
No
Name
Galactitol,1,5-anhydro-1-C-phenyl-
Role
alias
Source
TCMBank
Preferred
No
Name
Glucose, (beta-D)-Isomer
Role
alias
Source
TCMBank
Preferred
No
Name
Grape sugar
Role
alias
Source
TCMBank
Preferred
No
Name
J4R00M814D
Role
alias
Source
TCMBank
Preferred
No
Name
KB-277820
Role
alias
Source
TCMBank
Preferred
No
Name
MCULE-4260589665
Role
alias
Source
TCMBank
Preferred
No
Name
MFCD00063989
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-006-111-449
Role
alias
Source
TCMBank
Preferred
No
Name
NSC759603
Role
alias
Source
TCMBank
Preferred
No
Name
Pharmakon1600-01300015
Role
alias
Source
TCMBank
Preferred
No
Name
SC-25121
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL25601
Role
alias
Source
TCMBank
Preferred
No
Name
TR-038298
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-J4R00M814D
Role
alias
Source
TCMBank
Preferred
No
Name
W-202206
Role
alias
Source
TCMBank
Preferred
No
Name
WQZGKKKJIJFFOK-VFUOTHLCSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
WURCS=1.0/1,0/[12122h
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC3833800
Role
alias
Source
TCMBank
Preferred
No
Name
ZYMOSAN
Role
alias
Source
TCMBank
Preferred
No
Name
anhydrous glucose
Role
alias
Source
TCMBank
Preferred
No
Name
b-D-Glucopyranose
Role
alias
Source
TCMBank
Preferred
No
Name
b-Dextrose
Role
alias
Source
TCMBank
Preferred
No
Name
b-Glucose
Role
alias
Source
TCMBank
Preferred
No
Name
beta-(1,3)-glucan
Role
alias
Source
TCMBank
Preferred
No
Name
beta-D-Glc
Role
alias
Source
TCMBank
Preferred
No
Name
beta-D-Glucopyranose, anhydrous
Role
alias
Source
TCMBank
Preferred
No
Name
beta-delta-Glucopyranose
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
28905-12-6492-61-59001-37-0Glucosidesb-d-glucosebeta-D-glucopyranosebeta-D-glucosebeta-Dextrosebeta-glucoseglucoside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(+)-Glucose(1,2-beta-D-glucosyl)n(1->2)-beta-D-glucopyranan(1->3)-beta-D-glucan(1->3)-beta-D-glucopyranan(1->4)-beta-D-glucan(1->4)-beta-D-glucopyranan(1->6)-beta-D-glucan(1->6)-beta-D-glucopyranan(2R,3R,4S,5R,6R)-6-(Hydroxymethyl)tetrahydro-2H-pyran-2,3,4,5-tetraol(2R,3R,4S,5S,6R)-6-(Hydroxymethyl)tetrahydro-2H-pyran-2,3,4,5-tetraol(2R,3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol.beta.-D-Glucopyranose.beta.-D-Glucose1,2-beta-D-Glucan1,5]108942-17-2128009-02-9133947-06-5136760-05-9207381-EP2280004A1207381-EP2280020A1207381-EP2280021A1492-64-850986-29-353991-51-86-(hydroxymethyl)tetrahydro-2H-pyran-2,3,4,5-tetrolAC1L21QQAE-562/43459286AJ-45802AK306225AKOS016010209AX8115243BDBM50240803BG01505598Beta-D-glucose anhydrousC00221CHEBI:15903CHEBI:18246CHEBI:27380CHEBI:27517CHEBI:37671CHEMBL1614854CTK8F0914CalloseCurdlanD07ONXDB-051616DB02379EINECS 207-756-2FCH1120200FT-0622903FT-0626726G0047Galactitol,1,5-anhydro-1-C-phenyl-Glucose, (beta-D)-IsomerGrape sugarJ4R00M814DKB-277820MCULE-4260589665MFCD00063989MolPort-006-111-449NSC759603Pharmakon1600-01300015SC-25121SCHEMBL25601TR-038298UNII-J4R00M814DW-202206WQZGKKKJIJFFOK-VFUOTHLCSA-NWURCS=1.0/1,0/[12122hZINC3833800ZYMOSANanhydrous glucoseb-D-Glucopyranoseb-Dextroseb-Glucosebeta-(1,3)-glucanbeta-D-Glcbeta-D-Glucopyranose, anhydrousbeta-delta-Glucopyranose
Cross References
Trusted external identifiers retained for this final record.
Cas
108942-17-2
Herb
HBIN018385HBIN028041
Npass
NPC69445
Tcmid
239223564537298
Tcmsp
MOL005441
Sym Map
SMIT01944SMIT07197
Tcm Id
3966
Pub Chem
64689
Tcmbank
TCMBANKIN024906TCMBANKIN057947
Etcm Ingredient
beta-D-glucose
Itcmdb Generated
ITX-INGREDIENT-C4815C524F02ITX-INGREDIENT-E4802005F10D
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 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
64.3681
Cas Id
108942-17-2
Energy
2.09
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,v2
Alog P Mr
35.923
Chi 3 Ch
0
Dipole X
-0.23341
Dipole Y
-0.08353
Dipole Z
0.13106
Iac Mean
1.5
In Ch Ikey
WQZGKKKJIJFFOK-VFUOTHLCSA-N
Is Chiral
0
Ob Score
48.08648.08614924
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
0.25679
Jurs Rncg
0.17408
Jurs Rncs
8.72921
Jurs Rpcg
0.25305
Jurs Rpcs
3.23939
Jurs Rpsa
0.7432
Jurs Sasa
316.017
Jurs Tasa
81.1528
Jurs Tpsa
234.864
Num Atoms
12
Num Bonds
12
Num Rings
1
Shadow Xy
46.5912
Shadow Xz
28.0962
Shadow Yz
24.06
Shadow Nu
2.36671
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/beta-D-glucose.mol2
Chi V 3 Ch
0
Dipole Mag
0.28041
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
-153.712
Jurs Dpsa 3
98.6634
Jurs Fnsa 1
0.7432
Jurs Fnsa 2
-1.68001
Jurs Fnsa 3
-0.28356
Jurs Fpsa 1
0.25679
Jurs Fpsa 2
0.18636
Jurs Fpsa 3
0.02865
Jurs Pnsa 1
234.864
Jurs Pnsa 2
-530.909
Jurs Pnsa 3
-89.6084
Jurs Ppsa 1
81.1528
Jurs Ppsa 3
9.05499
Jurs Wnsa 1
74.2212
Jurs Wnsa 2
-167.776
Jurs Wnsa 3
-28.3178
Jurs Wpsa 1
25.6457
Jurs Wpsa 3
2.86153
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
1.64822
Shadow Xyfrac
0.60467
Shadow Xzfrac
0.75
Shadow Yzfrac
0.73902
Strain Energy
3.27
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
9.416
Shadow Ylength
8.18306
Shadow Zlength
3.97851
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
beta-D-glucosebeta-D-glucopyranose492-61-5glucosidebeta-Dextroseb-d-glucose9001-37-0Glucosidesbeta-glucose28905-12-6
Minimized Energy
-1.18
Molecular Weight
180.060
Molecular Volume
136.51
Molecular Weight
180.156
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