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Herb: 5Ingredient: 1Target: 11Links: 16
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 2588
- Core Entity Id
- 6065
- Source Entity Count
- 1
- Preferred Name
- Ethyl-beta-d-fructofuranoside
- Name En
- Pubchem Id
- 11769694
- Smiles Canonical
- CCOC1(C(C(C(O1)CO)O)O)CO
- Molecular Formula
- C8H16O6
- Molecular Weight
- 208.2100
- Inchikey
- KQQFKZUGBOQKLW-OOJXKGFFSA-N
- Inchi
- InChI=1S/C8H16O6/c1-2-13-8(4-10)7(12)6(11)5(3-9)14-8/h5-7,9-12H,2-4H2,1H3/t5-,6-,7+,8-/m1/s1
- Isomeric Smiles
- CCO[C@]1([C@H]([C@@H]([C@H](O1)CO)O)O)CO
- Cas Id
- 1820-84-4
- Ob Score
- 33.8440
- Mol Logp
- -2.1756
- Num H Donors
- 4
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.4190
- Polar Surface Area
- 99.3800
- Molecular Volume
- 167.0400
- Alogp
- -1.8070
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(2R,3S,4S,5R)-2-Ethoxy-2,5-Bis(Hydroxymethyl)Oxolane-3,4-Diol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(2R,3S,4S,5R)-2-Ethoxy-2,5-Bis(Hydroxymethyl)Oxolane-3,4-Diol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(2R,3S,4S,5R)-2-ethoxy-2,5-bis(hydroxymethyl)oxolane-3,4-diol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(2R,3S,4S,5R)-2-ethoxy-2,5-bis(hydroxymethyl)oxolane-3,4-diol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2r,3s,4s,5r)-2-ethoxy-2,5-bis(hydroxymethyl)oxolane-3,4-diol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(2r,3s,4s,5r)-2-ethoxy-2,5-bis(hydroxymethyl)oxolane-3,4-diol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Ethyl-beta-d-fructofuranoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Ethyl-beta-d-fructofuranoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
ethyl beta-D-fructofuranoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
ethyl,beta-d-fructofuranoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
泽泻
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Alisma orientalis
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(2R,3S,4S,5R)-2-ETHOXY-2,5-BIS(HYDROXYMETHYL)OXOLANE-3,4-DIOL
Role
alias
Source
HERB_v2
Preferred
No
Name
(2R,3S,4S,5R)-2-ETHOXY-2,5-BIS(HYDROXYMETHYL)OXOLANE-3,4-DIOL
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2R,3S,4S,5R)-2-Ethoxy-2,5-bis(hydroxymethyl)tetrahydrofuran-3,4-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
(2R,3S,4S,5R)-2-Ethoxy-2,5-bis(hydroxymethyl)tetrahydrofuran-3,4-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2R,3S,4S,5R)-2-ethoxy-2,5-bis(hydroxymethyl)tetrahydrofuran-3,4-diol
Role
alias
Source
TCMBank
Preferred
No
Name
(2R,3S,4S,5R)-2-ethoxy-2,5-dimethylol-tetrahydrofuran-3,4-diol
Role
alias
Source
TCMBank
Preferred
No
Name
.beta.-D-Fructofuranoside, ethyl
Role
alias
Source
itcmdb_public
Preferred
No
Name
.beta.-D-Fructofuranoside, ethyl
Role
alias
Source
HERB_v2
Preferred
No
Name
1820-84-4
Role
alias
Source
HERB_v2
Preferred
No
Name
1820-84-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ethyl -fructofuranoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ethyl -fructofuranoside
Role
alias
Source
HERB_v2
Preferred
No
Name
Ethyl ??-D-fructofuranoside
Role
alias
Source
HERB_v2
Preferred
No
Name
Ethyl ??-D-fructofuranoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ethyl b-D-fructofuranoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ethyl b-D-fructofuranoside
Role
alias
Source
HERB_v2
Preferred
No
Name
Ethyl beta-D-fructofuranoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ethyl beta-D-fructofuranoside
Role
alias
Source
HERB_v2
Preferred
No
Name
4.利水渗湿药(27-27)
Role
level1_name
Source
TCMBank
Preferred
No
Name
dampness-resolving medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
1.利水消肿药(11-11)
Role
level2_name
Source
TCMBank
Preferred
No
Name
water-draining and swelling-dispersing medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
Ea-Fructofuranoside
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Ethyl-Alpha-D-Fructofuranoside
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
EA-fructofuranoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Ea-fructofuranoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Ethyl-alpha-d-fructofuranoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
ethyl alpha-D-fructofuranoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
ethyl,alpha-d-fructofuranoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
党参
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DANG SHEN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Pilose Asiabell
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(2S,3S,4S,5R)-2-ethoxy-2,5-bis(hydroxymethyl)oxolane-3,4-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
81024-99-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID101001715
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ethyl a-D-fructofuranoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ethyl alpha-D-fructofuranoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ethyl hex-2-ulofuranoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
KQQFKZUGBOQKLW-NGJRWZKOSA-N
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL11153588
Role
alias
Source
HERB_v2
Preferred
No
Name
alpha-D-Fructofuranoside, ethyl
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(2R,3S,4S,5R)-2-Ethoxy-2,5-Bis(Hydroxymethyl)Oxolane-3,4-Diolethyl beta-D-fructofuranosideethyl,beta-d-fructofuranoside泽泻Alisma orientalis(2R,3S,4S,5R)-2-Ethoxy-2,5-bis(hydroxymethyl)tetrahydrofuran-3,4-diol(2R,3S,4S,5R)-2-ethoxy-2,5-dimethylol-tetrahydrofuran-3,4-diol.beta.-D-Fructofuranoside, ethyl1820-84-4Ethyl -fructofuranosideEthyl ??-D-fructofuranosideEthyl b-D-fructofuranoside4.利水渗湿药(27-27)dampness-resolving medicinal1.利水消肿药(11-11)water-draining and swelling-dispersing medicinalEa-FructofuranosideEthyl-Alpha-D-Fructofuranosideethyl alpha-D-fructofuranosideethyl,alpha-d-fructofuranoside党参DANG SHENPilose Asiabell(2S,3S,4S,5R)-2-ethoxy-2,5-bis(hydroxymethyl)oxolane-3,4-diol81024-99-9DTXSID101001715Ethyl a-D-fructofuranosideEthyl hex-2-ulofuranosideKQQFKZUGBOQKLW-NGJRWZKOSA-NSCHEMBL11153588alpha-D-Fructofuranoside, ethyl
Cross References
Trusted external identifiers retained for this final record.
Cas
1820-84-481024-99-9
Herb
HBIN006480HBIN025890HBIN024745HBIN025876
Npass
NPC305616NPC75037
Tcmid
2345738963
Tcmsp
MOL000836MOL008417MOL000835
Sym Map
SMIT03355SMIT09710SMIT03354SMIT23873
Tcm Id
4473
Pub Chem
1176969414057170133590
Tcmbank
TCMBANKIN004875TCMBANKIN008429TCMBANKIN017698TCMBANKIN021609TCMBANKIN061271
Etcm Ingredient
(2R,3S,4S,5R)-2-ethoxy-2,5-bis(hydroxymethyl)oxolane-3,4-diolethyl beta-D-fructofuranosideethyl,beta-d-fructofuranosideEthyl-alpha-D-fructofuranosideethyl alpha-D-fructofuranosideethyl,alpha-d-fructofuranoside
Itcmdb Generated
ITX-INGREDIENT-028717E63F70ITX-INGREDIENT-040F7592F2CFITX-INGREDIENT-395A35DB158BITX-INGREDIENT-99FDF8C2F0DDITX-INGREDIENT-2308F942C0AEITX-INGREDIENT-AB0A60B9EBD4ITX-INGREDIENT-B4962B00438DITX-INGREDIENT-C322D8C42840ITX-INGREDIENT-C715D8DB88C4ITX-INGREDIENT-DEB68E3AC267
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.32486
Jx
2.5887
Jy
2.83994
Bic
0.87327
Cic
0.48249
Phi
3.81985
Sic
0.87327
Log D
-1.807
Sc 0
14
Sc 1
14
Sc 2
20
Type
Other ingredients
Alog P
-1.807
Chi 0
10.7676
Chi 1
6.60851
Chi 2
5.48616
In Ch I
InChI=1S/C8H16O6/c1-2-13-8(4-10)7(12)6(11)5(3-9)14-8/h5-7,9-12H,2-4H2,1H3/t5-,6-,7+,8-/m1/s1
Mol Wt
208.21
Pmi X
85.8683
Cas Id
1820-84-4
Energy
25.29
Sc 3 C
7
Sc 3 P
28
Smiles
CCOC1(C(C(C(O1)CO)O)O)COO([H])C([H])([H])[C@@](OC([H])([H])C([H])([H])[H])(O[C@]([H])(C([H])([H])O[H])[C@@]1([H])O[H])[C@@]1([H])O[H]
Zagreb
68
37 Flag
37
Chi 3 C
1.13557
Chi 3 P
5.14327
Chi V 0
7.95872
Chi V 1
4.50572
Chi V 2
3.17726
C Count
8
Kappa 1
12.0714
Kappa 2
4.67999
Kappa 3
2.0204
Mol Log P
-2.175599999999999
N Count
0
O Count
6
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
45.86
Chi 3 Ch
0
Dipole X
-0.16398
Dipole Y
-0.89793
Dipole Z
-0.72428
Iac Mean
1.45656
In Ch Ikey
KQQFKZUGBOQKLW-OOJXKGFFSA-N
Is Chiral
0
Ob Score
33.84447.28147.28136447.28136435
Suppress
0
Tcm Name
泽泻
Chi V 3 C
0.53053
Chi V 3 P
2.29489
Es Sum D O
0
Es Sum T N
0
E Adj Equ
143.083
E Adj Mag
212.877
Hba Count
2
Hbd Count
4
Iac Total
43.6969
Jurs Rasa
0.47859
Jurs Rncg
0.17257
Jurs Rncs
8.80163
Jurs Rpcg
0.27435
Jurs Rpcs
0
Jurs Rpsa
0.5214
Jurs Sasa
365.371
Jurs Tasa
174.865
Jurs Tpsa
190.506
Num Atoms
14
Num Bonds
14
Num Rings
1
Shadow Xy
46.2588
Shadow Xz
39.8063
Shadow Yz
33.1914
Shadow Nu
1.42729
Tcm Name2
DANG SHEN
V Adj Equ
115.968
V Adj Mag
134.606
Mol2 Path
/TCM_database/4.利水渗湿药(27-27)/1.利水消肿药(11-11)/泽泻/structure/ethyl beta-D-fructofuranoside.mol2
Reference
2
Chi V 3 Ch
0
Dipole Mag
1.16521
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
36.857
Es Sum Ss O
10.151
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
11.8327
Kappa 2 Am
4.51951
Kappa 3 Am
1.93102
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
1.672
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-138.819
Jurs Dpsa 3
85.5863
Jurs Fnsa 1
0.68997
Jurs Fnsa 2
-1.57328
Jurs Fnsa 3
-0.20777
Jurs Fpsa 1
0.31002
Jurs Fpsa 2
0.24992
Jurs Fpsa 3
0.02648
Jurs Pnsa 1
252.095
Jurs Pnsa 2
-574.83
Jurs Pnsa 3
-75.91
Jurs Ppsa 1
113.276
Jurs Ppsa 3
9.6763
Jurs Wnsa 1
92.1082
Jurs Wnsa 2
-210.026
Jurs Wnsa 3
-27.7353
Jurs Wpsa 1
41.3877
Jurs Wpsa 3
3.53543
Num Pi Bonds
0
Tcm Name En
Alisma orientalis
Level1 Name
4.利水渗湿药(27-27)
Level2 Name
1.利水消肿药(11-11)
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
-0.787
Es Sum Ss Nh2
0
Es Sum Sss Ch
-3.536
Es Sum Sss Nh
0
Es Sum Ssss C
-1.61
Es Sum Ssss N
0
Nplus O Count
6
Num H Donors
4
Admet Alog P98
-1.807
Admet Ext Ppb
-9.15577
Drug Likeness
0.419
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
16
Num Ring Bonds
5
Organic Count
14
Rad Of Gyration
1.76062
Shadow Xyfrac
0.60885
Shadow Xzfrac
0.62622
Shadow Yzfrac
0.62352
Strain Energy
7.02
Es Count Ss Ch2
3
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
208.095
Molecular Sasa
364.946
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
9.52503
Shadow Ylength
7.97654
Shadow Zlength
6.67351
Level1 Name En
dampness-resolving medicinal
Level2 Name En
water-draining and swelling-dispersing medicinal
Admet Bbb Level
4
Isomeric Smiles
CCO[C@]1([C@H]([C@@H]([C@H](O1)CO)O)O)CO
Molecular Savol
314.689
Molecule Weight
208.24
Num Atom Classes
14
Num Bridge Bonds
0
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.85725
Admet Solubility
1.582
Canonical Smiles
CCOC1(C(C(C(O1)CO)O)O)CO
Herb Alias Names
1820-84-4Ethyl beta-D-fructofuranoside.beta.-D-Fructofuranoside, ethylbeta-D-Fructofuranoside, ethylEthyl b-D-fructofuranoside(2R,3S,4S,5R)-2-Ethoxy-2,5-bis(hydroxymethyl)tetrahydrofuran-3,4-diolEthyl -fructofuranosideEthylbeta-D-fructofuranosideEthyl ??-D-fructofuranoside
Minimized Energy
18.27
Molecular Weight
208.090
Molecular Volume
167.04
Molecular Weight
208.209208.21
Num Macro Chains
0
Molecular Formula
C8H16O6
Molecular Formula
C8H16O6
Molecular Formula
C8H16O6
Num Rotatable Bonds
4
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
14
Num Explicit Bonds
14
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
4
Molecular Polar Sasa
170.719
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
0.65
Admet Ext Hepatotoxic
-8.8572
Admet Unknown Alog P98
0
Molecular Surface Area
217.64
Num Explicit Hydrogens
0
Num H Donors Lipinski
4
Num Pseudo Stereo Atoms
0
Admet Absorption Level
1
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
0.467
Admet Ext Ppb Applicability#Md
9.79518
Fda Maximum Daily Dose (Fdamdd)
0.0010.002
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
10.5611
Admet Ext Ppb Applicability#Mdpvalue
0.944259
Molecular Fractional Polar Surface Area
0.456
Admet Ext Hepatotoxic Applicability#Md
6.1104
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.048293
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.999963
Quantitative Estimate Of Drug Likeness（Qed）
0.419