Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Trial: 1Experiment: 11Herb: 12Ingredient: 1Target: 12Links: 36
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 16865
- Core Entity Id
- 21915
- Source Entity Count
- 1
- Preferred Name
- Fru
- Name En
- Pubchem Id
- 2723872
- Smiles Canonical
- C(C1C(C(C(O1)(CO)O)O)O)O
- Molecular Formula
- C6H12O6
- Molecular Weight
- 180.1560
- Inchikey
- LKDRXBCSQODPBY-VRPWFDPXSA-N
- Inchi
- InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4-,5+,6-/m1/s1
- Isomeric Smiles
- C([C@@H]1[C@H]([C@@H]([C@](O1)(CO)O)O)O)O
- Cas Id
- 53188-23-1
- Ob Score
- 96.7740
- Mol Logp
- -3.2198
- Num H Donors
- 5
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.2900
- Polar Surface Area
- 110.3800
- Molecular Volume
- 135.8200
- Alogp
- -2.5640
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Fru
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Fructose
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Β-D-Fructose
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Beta-d-fructose
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Beta-d-fructose
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
D-fructose
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
D-fructose
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
D-fructose
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
FRU
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Fru
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Fru
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Fru
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Fructose
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Fructose
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Fructose
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Fructose
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Fructose
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
fructose;D-fructose
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Β-D-Fructose
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
β-D-fructose
Role
preferred
Source
TCMBank
Preferred
Yes
Name
蟋蟀; 党参; 药用蒲公英; 人参
Role
TCM_name
Source
TCMBank
Preferred
No
Name
XI SHU; DANG SHEN; YAO YONG PU GONG YING; REN SHEN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Common Camptotheac; Pilose Asiabell; Officinal Dandelion; Ginsaeng
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(2R,3S,4S,5R)-2,5-bis(hydroxymethyl)oxolane-2,3,4-triol
Role
alias
Source
HERB_v2
Preferred
No
Name
(2R,3S,4S,5R)-2,5-bis(hydroxymethyl)oxolane-2,3,4-triol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2R,3S,4S,5R)-2,5-bis(hydroxymethyl)oxolane-2,3,4-triol
Role
alias
Source
TCMBank
Preferred
No
Name
(2R,3S,4S,5R)-2,5-bis(hydroxymethyl)tetrahydrofuran-2,3,4-triol
Role
alias
Source
TCMBank
Preferred
No
Name
(2R,3S,4S,5R)-2,5-dimethyloltetrahydrofuran-2,3,4-triol
Role
alias
Source
TCMBank
Preferred
No
Name
470-23-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
470-23-5
Role
alias
Source
HERB_v2
Preferred
No
Name
53188-23-1
Role
alias
Source
HERB_v2
Preferred
No
Name
53188-23-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
53188-23-1
Role
alias
Source
TCMBank
Preferred
No
Name
C02336
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:28645
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:37714
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:37714
Role
alias
Source
HERB_v2
Preferred
No
Name
D-Arabino-Hex-2-ulo-Pyranose
Role
alias
Source
HERB_v2
Preferred
No
Name
D-Arabino-Hex-2-ulo-Pyranose
Role
alias
Source
itcmdb_public
Preferred
No
Name
D-Fru
Role
alias
Source
HERB_v2
Preferred
No
Name
D-Fru
Role
alias
Source
itcmdb_public
Preferred
No
Name
D-Fructopyranose
Role
alias
Source
itcmdb_public
Preferred
No
Name
D-Fructopyranose
Role
alias
Source
HERB_v2
Preferred
No
Name
D-Fructopyranoside
Role
alias
Source
HERB_v2
Preferred
No
Name
D-Fructopyranoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
D-Fructose
Role
alias
Source
itcmdb_public
Preferred
No
Name
D-Fructose
Role
alias
Source
HERB_v2
Preferred
No
Name
Fru
Role
alias
Source
itcmdb_public
Preferred
No
Name
Fru
Role
alias
Source
HERB_v2
Preferred
No
Name
Fructopyranose
Role
alias
Source
HERB_v2
Preferred
No
Name
Fructopyranose
Role
alias
Source
itcmdb_public
Preferred
No
Name
Fructopyranoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Fructopyranoside
Role
alias
Source
HERB_v2
Preferred
No
Name
Fructose
Role
alias
Source
HERB_v2
Preferred
No
Name
Fructose
Role
alias
Source
itcmdb_public
Preferred
No
Name
Fructose, furanose form
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL16930344
Role
alias
Source
SymMap_v2
Preferred
No
Name
SCHEMBL16930344
Role
alias
Source
TCMBank
Preferred
No
Name
ST5407024
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC01529270
Role
alias
Source
TCMBank
Preferred
No
Name
b-D-Fructofuranose
Role
alias
Source
itcmdb_public
Preferred
No
Name
b-D-Fructofuranose
Role
alias
Source
HERB_v2
Preferred
No
Name
beta-D-Arabino-hexulose
Role
alias
Source
itcmdb_public
Preferred
No
Name
beta-D-Arabino-hexulose
Role
alias
Source
HERB_v2
Preferred
No
Name
beta-D-Fructose
Role
alias
Source
TCMBank
Preferred
No
Name
beta-D-arabino-Hexulose
Role
alias
Source
TCMBank
Preferred
No
Name
beta-D-fructofuranose
Role
alias
Source
itcmdb_public
Preferred
No
Name
beta-D-fructofuranose
Role
alias
Source
TCMBank
Preferred
No
Name
beta-D-fructofuranose
Role
alias
Source
HERB_v2
Preferred
No
Name
beta-Fruit sugar
Role
alias
Source
TCMBank
Preferred
No
Name
beta-Fruit sugar
Role
alias
Source
itcmdb_public
Preferred
No
Name
beta-Fruit sugar
Role
alias
Source
HERB_v2
Preferred
No
Name
beta-Levulose
Role
alias
Source
TCMBank
Preferred
No
Name
beta-Levulose
Role
alias
Source
HERB_v2
Preferred
No
Name
beta-Levulose
Role
alias
Source
itcmdb_public
Preferred
No
Name
levulose
Role
alias
Source
itcmdb_public
Preferred
No
Name
levulose
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
FructoseΒ-D-FructoseBeta-d-fructoseD-fructosefructose;D-fructose蟋蟀; 党参; 药用蒲公英; 人参XI SHU; DANG SHEN; YAO YONG PU GONG YING; REN SHENCommon Camptotheac; Pilose Asiabell; Officinal Dandelion; Ginsaeng(2R,3S,4S,5R)-2,5-bis(hydroxymethyl)oxolane-2,3,4-triol(2R,3S,4S,5R)-2,5-bis(hydroxymethyl)tetrahydrofuran-2,3,4-triol(2R,3S,4S,5R)-2,5-dimethyloltetrahydrofuran-2,3,4-triol470-23-553188-23-1C02336CHEBI:28645CHEBI:37714D-Arabino-Hex-2-ulo-PyranoseD-FruD-FructopyranoseD-FructopyranosideFructopyranoseFructopyranosideFructose, furanose formSCHEMBL16930344ST5407024ZINC01529270b-D-Fructofuranosebeta-D-Arabino-hexulosebeta-D-fructofuranosebeta-Fruit sugarbeta-Levuloselevulose
Cross References
Trusted external identifiers retained for this final record.
Cas
53188-23-1
Herb
HBIN018067HBIN023518HBIN026790HBIN026793
Npass
NPC1507NPC29721NPC70756
Tcmid
32933354257970
Tcmsp
MOL007789
Sym Map
SMIT01424SMIT09162SMIT27614
Tcm Id
4296
Pub Chem
2723872439709
Tcmbank
TCMBANKIN017200TCMBANKIN021124TCMBANKIN052237TCMBANKIN058471
Etcm Ingredient
D(-)-fructoseD-fructoseFructose
Itcmdb Generated
ITX-INGREDIENT-07E331691388ITX-INGREDIENT-30F59C2DF6E8ITX-INGREDIENT-64A8CCD572FAITX-INGREDIENT-75DCD0C6E18EITX-INGREDIENT-C907CE938AE3
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.18872
Jx
2.52363
Jy
2.76525
Bic
0.88947
Cic
0.39624
Phi
2.66601
Sic
0.88947
Log D
-2.564
Sc 0
12
Sc 1
12
Sc 2
18
Type
Other ingredientsOther ingredients,QC ingredients
Alog P
-2.564
Chi 0
9.35337
Chi 1
5.50985
Chi 2
5.17133
In Ch I
InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4-,5+,6-/m1/s1InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6?/m1/s1
Mol Wt
180.156
Pmi X
55.5576
Energy
2.18
Sc 3 C
7
Sc 3 P
23
Smiles
C(C1C(C(C(O1)(CO)O)O)O)OC1C(C(C(C(O1)(CO)O)O)O)O[C@@]1([H])(O[H])[C@]([H])(O[H])[C@@]([H])(O[H])C([H])([H])O[C@]1(C([H])([H])O[H])O[H]
Zagreb
60
Chi 3 C
1.3974
Chi 3 P
4.764
Chi V 0
6.29058
Chi V 1
3.52437
Chi V 2
2.8167
Kappa 1
10.0833
Kappa 2
3.39506
Kappa 3
1.70132
Mol Log P
-3.219799999999999
Sc 3 Ch
0
Version
v1,v2v2
Alog P Mr
36.36
Chi 3 Ch
0
Dipole X
-2.84482
Dipole Y
0.70761
Dipole Z
-0.69491
Iac Mean
1.5
In Ch Ikey
LKDRXBCSQODPBY-VRPWFDPXSA-NRFSUNEUAIZKAJO-ARQDHWQXSA-N
Is Chiral
0
Ob Score
96.77496.77429196.7742914
Suppress
0
Tcm Name
蟋蟀; 党参; 药用蒲公英; 人参
Chi V 3 C
0.55788
Chi V 3 P
1.91046
Es Sum D O
0
Es Sum T N
0
E Adj Equ
116.824
E Adj Mag
186.117
Hba Count
1
Hbd Count
4
Iac Total
36
Jurs Rasa
0.28529
Jurs Rncg
0.17323
Jurs Rncs
6.75643
Jurs Rpcg
0.28918
Jurs Rpcs
0
Jurs Rpsa
0.7147
Jurs Sasa
302.231
Jurs Tasa
86.2249
Jurs Tpsa
216.007
Num Atoms
12
Num Bonds
12
Num Rings
1
Shadow Xy
39.7514
Shadow Xz
31.934
Shadow Yz
26.2512
Shadow Nu
1.50702
Tcm Name2
XI SHU; DANG SHEN; YAO YONG PU GONG YING; REN SHEN
V Adj Equ
93.6032
V Adj Mag
110.039
Mol2 Path
/TCM_database/2003_3d_all/3149.mol2
Reference
2, 660, 4097
Chi V 3 Ch
0
Dipole Mag
3.01273
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
44.972
Es Sum Ss O
4.555
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
9.84503
Kappa 2 Am
3.24957
Kappa 3 Am
1.61086
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
-129.782
Jurs Dpsa 3
90.3241
Jurs Fnsa 1
0.7147
Jurs Fnsa 2
-1.61151
Jurs Fnsa 3
-0.27074
Jurs Fpsa 1
0.28529
Jurs Fpsa 2
0.21541
Jurs Fpsa 3
0.02812
Jurs Pnsa 1
216.007
Jurs Pnsa 2
-487.047
Jurs Pnsa 3
-81.8237
Jurs Ppsa 1
86.2249
Jurs Ppsa 3
8.5004
Jurs Wnsa 1
65.284
Jurs Wnsa 2
-147.201
Jurs Wnsa 3
-24.7297
Jurs Wpsa 1
26.0599
Jurs Wpsa 3
2.56908
Num Pi Bonds
0
Tcm Name En
Common Camptotheac; Pilose Asiabell; Officinal Dandelion; Ginsaeng
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
-1.16
Es Sum Ss Nh2
0
Es Sum Sss Ch
-4.451
Es Sum Sss Nh
0
Es Sum Ssss C
-2.168
Es Sum Ssss N
0
Nplus O Count
6
Num H Donors
5
Admet Alog P98
-2.564
Admet Ext Ppb
-8.39531
Drug Likeness
0.290.306
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
1.55752
Shadow Xyfrac
0.68504
Shadow Xzfrac
0.67522
Shadow Yzfrac
0.68177
Strain Energy
3.37
Es Count Ss Ch2
2
Es Count Ss Nh2
0
Es Count Sss Ch
3
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
180.063
Molecular Sasa
313.616
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
8.44236
Shadow Ylength
6.87332
Shadow Zlength
5.602
Admet Bbb Level
4
Isomeric Smiles
C([C@@H]1[C@H]([C@@H]([C@](O1)(CO)O)O)O)OC1[C@H]([C@H]([C@@H](C(O1)(CO)O)O)O)O
Molecular Savol
272.491
Molecule Weight
180.18
Num Atom Classes
12
Num Bridge Bonds
0
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
-5.35343
Admet Solubility
2.267
Canonical Smiles
C(C1C(C(C(O1)(CO)O)O)O)OC1C(C(C(C(O1)(CO)O)O)O)O
Herb Alias Names
beta-D-fructofuranosebeta-Levulose470-23-5(2R,3S,4S,5R)-2,5-bis(hydroxymethyl)oxolane-2,3,4-triol53188-23-1beta-Fruit sugarlevuloseb-D-Fructofuranosebeta-D-Arabino-hexulose
Minimized Energy
-1.19
Molecular Weight
180.060
Molecular Volume
135.82
Molecular Weight
180.156180.16 g/mol
Molecule Formula
C6H12O6
Num Macro Chains
0
Molecular Formula
C6H12O6
Molecular Formula
C6H12O6
Molecular Formula
C6H12O6
Num Rotatable Bonds
12
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
4
Num Meso Stereo Atoms
0
Molecular Solubility
1.121
Admet Ext Hepatotoxic
-7.66532
Admet Unknown Alog P98
0
Molecular Surface Area
177.49
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
0.638
Admet Ext Ppb Applicability#Md
11.2452
Fda Maximum Daily Dose (Fdamdd)
0.0020.006
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
12.4352
Admet Ext Ppb Applicability#Mdpvalue
0.362313
Molecular Fractional Polar Surface Area
0.621
Admet Ext Hepatotoxic Applicability#Md
6.24377
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.001127
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.999914
Quantitative Estimate Of Drug Likeness（Qed）
0.2900.301