ITCMDBv1
IngredientID 26165

Methyl-beta-d-fructofuranoside

C7H14O6

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Herb: 5Ingredient: 1Target: 9Links: 14
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
26165
Core Entity Id
32273
Source Entity Count
1
Preferred Name
Methyl-beta-d-fructofuranoside
Name En
Pubchem Id
128889
Smiles Canonical
COC1(C(C(C(O1)CO)O)O)CO
Molecular Formula
C7H14O6
Molecular Weight
194.1830
Inchikey
JPHVNZOOBXUCDJ-MVIOUDGNSA-N
Inchi
InChI=1S/C7H14O6/c1-12-7(3-9)6(11)5(10)4(2-8)13-7/h4-6,8-11H,2-3H2,1H3/t4-,5-,6+,7-/m1/s1
Isomeric Smiles
CO[C@]1([C@H]([C@@H]([C@H](O1)CO)O)O)CO
Cas Id
15219-93-9
Ob Score
65.6327
Mol Logp
-2.5657
Num H Donors
4
Num H Acceptors
6
Num Rotatable Bonds
3
Drug Likeness
0.3940
Polar Surface Area
99.3800
Molecular Volume
153.6600
Alogp
-2.1560

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
Methyl-Alpha-D-Fructofuranoside
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Methyl-alpha-D-fructofuranoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Methyl-alpha-D-fructofuranoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Methyl-alpha-d-fructofuranoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Methyl-alpha-d-fructofuranoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Methyl-beta-d-fructofuranoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Methyl-beta-d-fructofuranoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(2R,3S,4R,5R)-2-ethoxy-2-(hydroxymethyl)oxane-3,4,5-triol
Role
alias
Source
TCMBank
Preferred
No
Name
(2R,3S,4S,5R)-2,5-Bis(hydroxymethyl)-2-methoxytetrahydrofuran-3,4-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2R,3S,4S,5R)-2,5-Bis(hydroxymethyl)-2-methoxytetrahydrofuran-3,4-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
(2R,3S,4S,5R)-2,5-bis(hydroxymethyl)-2-methoxyoxolane-3,4-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2R,3S,4S,5R)-2,5-bis(hydroxymethyl)-2-methoxyoxolane-3,4-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S,3S,4S,5R)-2,5-bis(hydroxymethyl)-2-methoxy-tetrahydrofuran-3,4-diol
Role
alias
Source
TCMBank
Preferred
No
Name
(2S,3S,4S,5R)-2,5-bis(hydroxymethyl)-2-methoxyoxolane-3,4-diol
Role
alias
Source
TCMBank
Preferred
No
Name
(2S,3S,4S,5R)-2-methoxy-2,5-dimethylol-tetrahydrofuran-3,4-diol
Role
alias
Source
TCMBank
Preferred
No
Name
.beta.-D-Fructofuranoside, methyl
Role
alias
Source
HERB_v2
Preferred
No
Name
13403-14-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
13403-14-0
Role
alias
Source
HERB_v2
Preferred
No
Name
53431-77-9
Role
alias
Source
TCMBank
Preferred
No
Name
AC1O3DA5
Role
alias
Source
TCMBank
Preferred
No
Name
Methyl beta-D-fructoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methyl beta-D-fructoside
Role
alias
Source
HERB_v2
Preferred
No
Name
Methylfructoside
Role
alias
Source
HERB_v2
Preferred
No
Name
Methylfructoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
beta-D-Fructofuranoside, methyl
Role
alias
Source
itcmdb_public
Preferred
No
Name
beta-D-Fructopyranoside, ethyl
Role
alias
Source
TCMBank
Preferred
No
Name
ethyl beta-d-fructopyranoside
Role
alias
Source
TCMBank
Preferred
No
Name
ethyl beta-fructopyranoside
Role
alias
Source
TCMBank
Preferred
No
Name
methyl beta-D-fructofuranoside
Role
alias
Source
HERB_v2
Preferred
No
Name
methyl beta-D-fructofuranoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
methyl-alpha-d-fructofuranoside
Role
alias
Source
TCMBank
Preferred
No
Name
methyl-α-d-fructofuranoside
Role
alias
Source
TCMBank
Preferred
No
Name
methylfructosid
Role
alias
Source
HERB_v2
Preferred
No
Name
methylfructosid
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

Methyl-Alpha-D-Fructofuranoside(2R,3S,4R,5R)-2-ethoxy-2-(hydroxymethyl)oxane-3,4,5-triol(2R,3S,4S,5R)-2,5-Bis(hydroxymethyl)-2-methoxytetrahydrofuran-3,4-diol(2R,3S,4S,5R)-2,5-bis(hydroxymethyl)-2-methoxyoxolane-3,4-diol(2S,3S,4S,5R)-2,5-bis(hydroxymethyl)-2-methoxy-tetrahydrofuran-3,4-diol(2S,3S,4S,5R)-2,5-bis(hydroxymethyl)-2-methoxyoxolane-3,4-diol(2S,3S,4S,5R)-2-methoxy-2,5-dimethylol-tetrahydrofuran-3,4-diol.beta.-D-Fructofuranoside, methyl13403-14-053431-77-9AC1O3DA5Methyl beta-D-fructosideMethylfructosidebeta-D-Fructofuranoside, methylbeta-D-Fructopyranoside, ethylethyl beta-d-fructopyranosideethyl beta-fructopyranosidemethyl beta-D-fructofuranosidemethyl-α-d-fructofuranosidemethylfructosid

Cross References

Trusted external identifiers retained for this final record.

Cas
15219-93-9
Herb
HBIN035090HBIN035111
Npass
NPC230789NPC252918
Tcmid
14441234573162238170
Tcmsp
MOL001345
Sym Map
SMIT01208SMIT16624
Pub Chem
1288896325664
Tcmbank
TCMBANKIN043038TCMBANKIN061430
Etcm Ingredient
Methyl-alpha-D-fructofuranoside
Itcmdb Generated
ITX-INGREDIENT-F79F46D593B3

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.02698
Jx
2.59227
Jy
2.85521
Bic
0.818
Cic
0.67345
Phi
3.22542
Sic
0.818
Log D
-2.156
Sc 0
13
Sc 1
13
Sc 2
19
Type
Other ingredients
Alog P
-2.156
Chi 0
10.0605
Chi 1
6.10851
Chi 2
5.08972
In Ch I
InChI=1S/C7H14O6/c1-12-7(3-9)6(11)5(10)4(2-8)13-7/h4-6,8-11H,2-3H2,1H3/t4-,5-,6+,7-/m1/s1
Mol Wt
194.183
Pmi X
69.7183
Cas Id
15219-93-9
Energy
35.53
Sc 3 C
7
Sc 3 P
27
Smiles
COC1(C(C(C(O1)CO)O)O)CO
Zagreb
64
Chi 3 C
1.13557
Chi 3 P
5.09951
Chi V 0
7.25161
Chi V 1
3.91819
Chi V 2
2.94837
Kappa 1
11.0769
Kappa 2
4.02216
Kappa 3
1.64609
Mol Log P
-2.565699999999998
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
41.111
Chi 3 Ch
0
Dipole X
-0.87845
Dipole Y
-0.12838
Dipole Z
-0.61298
Iac Mean
1.47843
In Ch Ikey
JPHVNZOOBXUCDJ-MVIOUDGNSA-N
Is Chiral
0
Ob Score
65.63265965.632659165.633
Suppress
0
Chi V 3 C
0.53053
Chi V 3 P
2.25175
Es Sum D O
0
Es Sum T N
0
E Adj Equ
129.949
E Adj Mag
199.421
Hba Count
2
Hbd Count
4
Iac Total
39.9177
Jurs Rasa
0.4005
Jurs Rncg
0.17552
Jurs Rncs
8.50084
Jurs Rpcg
0.27698
Jurs Rpcs
0
Jurs Rpsa
0.59949
Jurs Sasa
335.295
Jurs Tasa
134.289
Jurs Tpsa
201.006
Num Atoms
13
Num Bonds
13
Num Rings
1
Shadow Xy
48.0848
Shadow Xz
32.7051
Shadow Yz
29.0514
Shadow Nu
1.89516
V Adj Equ
104.676
V Adj Mag
122.211
Mol2 Path
/TCM_database/2003_3d_all/5672.mol2
Reference
1324
Chi V 3 Ch
0
Dipole Mag
1.07882
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
36.427
Es Sum Ss O
9.768
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
10.8384
Kappa 2 Am
3.86871
Kappa 3 Am
1.56435
Num Hdonors
4
Num Chains
5
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
0
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
1.241
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-66.7176
Jurs Dpsa 3
86.7122
Jurs Fnsa 1
0.59949
Jurs Fnsa 2
-1.34398
Jurs Fnsa 3
-0.22963
Jurs Fpsa 1
0.4005
Jurs Fpsa 2
0.31944
Jurs Fpsa 3
0.02898
Jurs Pnsa 1
201.006
Jurs Pnsa 2
-450.628
Jurs Pnsa 3
-76.9925
Jurs Ppsa 1
134.289
Jurs Ppsa 3
9.71972
Jurs Wnsa 1
67.3963
Jurs Wnsa 2
-151.093
Jurs Wnsa 3
-25.8152
Jurs Wpsa 1
45.0262
Jurs Wpsa 3
3.25897
Num Pi Bonds
0
Admet Psa 2 D
101.122
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
4
Es Count Ss O
2
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-1.027
Es Sum Ss Nh2
0
Es Sum Sss Ch
-3.543
Es Sum Sss Nh
0
Es Sum Ssss C
-1.619
Es Sum Ssss N
0
Nplus O Count
6
Num H Donors
4
Admet Alog P98
-2.156
Admet Ext Ppb
-10.9532
Drug Likeness
0.394
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
1
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
14
Num Ring Bonds
5
Organic Count
13
Rad Of Gyration
1.63847
Shadow Xyfrac
0.62347
Shadow Xzfrac
0.6883
Shadow Yzfrac
0.71388
Strain Energy
9.49
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
194.079
Molecular Sasa
340.166
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
9.48947
Shadow Ylength
8.12728
Shadow Zlength
5.00719
Admet Bbb Level
4
Isomeric Smiles
CO[C@]1([C@H]([C@@H]([C@H](O1)CO)O)O)CO
Molecular Savol
294.177
Molecule Weight
194.21
Num Atom Classes
13
Num Bridge Bonds
0
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.82824
Admet Solubility
1.833
Canonical Smiles
COC1(C(C(C(O1)CO)O)O)CO
Herb Alias Names
13403-14-0methyl beta-D-fructofuranosideMethylfructoside.beta.-D-Fructofuranoside, methylbeta-D-Fructofuranoside, methyl(2R,3S,4S,5R)-2,5-bis(hydroxymethyl)-2-methoxyoxolane-3,4-diolMethyl beta-D-fructoside(2R,3S,4S,5R)-2,5-Bis(hydroxymethyl)-2-methoxytetrahydrofuran-3,4-diolMethyl-beta-D-fructosidemethylfructosid
Minimized Energy
26.04
Molecular Weight
194.080
Molecular Volume
153.66
Molecular Weight
194.18
Molecule Formula
C8H16O6
Num Macro Chains
0
Molecular Formula
C7H14O6
Molecular Formula
C7H14O6
Molecular Formula
C7H14O6
Num Rotatable Bonds
3
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
13
Num Explicit Bonds
13
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
3
Molecular Polar Sasa
170.719
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
0.841
Admet Ext Hepatotoxic
-9.62498
Admet Unknown Alog P98
0
Molecular Surface Area
201
Num Explicit Hydrogens
0
Num H Donors Lipinski
4
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
99.38
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.501
Admet Ext Ppb Applicability#Md
10.6213
Fda Maximum Daily Dose (Fdamdd)
0.003
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
12.8173
Admet Ext Ppb Applicability#Mdpvalue
0.679812
Molecular Fractional Polar Surface Area
0.494
Admet Ext Hepatotoxic Applicability#Md
8.51741
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000468
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.696893
Quantitative Estimate Of Drug Likeness（Qed）
0.394