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Herb: 7Ingredient: 1Target: 11Links: 18
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 18715
- Core Entity Id
- 23980
- Source Entity Count
- 1
- Preferred Name
- Ethyl glucoside
- Name En
- Pubchem Id
- 11127487
- Smiles Canonical
- CCOC1C(C(C(C(O1)CO)O)O)O
- Molecular Formula
- C8H16O6
- Molecular Weight
- 208.2100
- Inchikey
- WYUFTYLVLQZQNH-HNEXDWKRSA-N
- Inchi
- InChI=1S/C8H16O6/c1-2-13-8-7(12)6(11)5(10)4(3-9)14-8/h4-12H,2-3H2,1H3
- Isomeric Smiles
- CCOC1C(C(C(C(O1)CO)O)O)O
- Cas Id
- Ob Score
- 15.2097
- Mol Logp
- -2.1772
- Num H Donors
- 4
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.4210
- Polar Surface Area
- 99.3800
- Molecular Volume
- 166.6900
- Alogp
- -1.7570
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
1-Ethyl-Beta-D-Galactoside
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Ethyl Glucoside
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
1-Ethyl--alpha-D-galactoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
1-Ethyl-Beta-D-Galactoside
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
1-Ethyl-beta-D-galactoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
1-Ethyl-beta-D-galactoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1-ethyl-alpha-d-galactoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
1-ethyl-alpha-d-galactoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
1-ethyl-beta-d-galactoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
1-ethyl-beta-d-galactoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Eleutheroside c
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Eleutheroside c
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Ethyl Glucoside
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Ethyl glucoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Ethyl glucoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Ethyl glucoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Ethyl glucoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2R,3R,4S,5S,6R)-2-ethoxy-6-(hydroxymethyl)oxane-3,4,5-triol
Role
alias
Source
TCMBank
Preferred
No
Name
(2R,3R,4S,5S,6R)-2-ethoxy-6-(hydroxymethyl)oxane-3,4,5-triol
Role
alias
Source
HERB_v2
Preferred
No
Name
(2R,3R,4S,5S,6R)-2-ethoxy-6-(hydroxymethyl)oxane-3,4,5-triol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2R,3R,4S,5S,6R)-2-ethoxy-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2R,3R,4S,5S,6R)-2-ethoxy-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol
Role
alias
Source
HERB_v2
Preferred
No
Name
(2R,3R,4S,5S,6R)-2-ethoxy-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol
Role
alias
Source
TCMBank
Preferred
No
Name
(2R,3R,4S,5S,6R)-2-ethoxy-6-methylol-tetrahydropyran-3,4,5-triol
Role
alias
Source
TCMBank
Preferred
No
Name
(2S,3R,4S,5R,6R)-2-ETHOXY-6-(HYDROXYMETHYL)OXANE-3,4,5-TRIOL
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S,3R,4S,5R,6R)-2-ETHOXY-6-(HYDROXYMETHYL)OXANE-3,4,5-TRIOL
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-Ethyl-beta-D-galactoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-Ethyl-beta-D-galactoside
Role
alias
Source
HERB_v2
Preferred
No
Name
15486-24-5
Role
alias
Source
HERB_v2
Preferred
No
Name
15486-24-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-ethoxy-6-(hydroxymethyl)oxane-3,4,5-triol
Role
alias
Source
HERB_v2
Preferred
No
Name
2-ethoxy-6-(hydroxymethyl)oxane-3,4,5-triol
Role
alias
Source
itcmdb_public
Preferred
No
Name
30285-48-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
30285-48-4
Role
alias
Source
TCMBank
Preferred
No
Name
30285-48-4
Role
alias
Source
HERB_v2
Preferred
No
Name
3198-49-0
Role
alias
Source
HERB_v2
Preferred
No
Name
3198-49-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
3198-49-0
Role
alias
Source
TCMBank
Preferred
No
Name
A-d-glucopyranoside
Role
alias
Source
HERB_v2
Preferred
No
Name
AQ51A12T8K
Role
alias
Source
itcmdb_public
Preferred
No
Name
AQ51A12T8K
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:228960
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:228960
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID50879263
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID50879263
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 250-112-0
Role
alias
Source
TCMBank
Preferred
No
Name
ELEUTHEROSIDE C
Role
alias
Source
HERB_v2
Preferred
No
Name
ELEUTHEROSIDEC
Role
alias
Source
itcmdb_public
Preferred
No
Name
ETHYL A-D-GLUCOPYRANOSIDE
Role
alias
Source
HERB_v2
Preferred
No
Name
ETHYL A-D-GLUCOPYRANOSIDE
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ethyl D-glucopyranoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ethyl D-glucopyranoside
Role
alias
Source
HERB_v2
Preferred
No
Name
Ethyl D-glucoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ethyl D-glucoside
Role
alias
Source
HERB_v2
Preferred
No
Name
Ethyl D-glucoside
Role
alias
Source
TCMBank
Preferred
No
Name
Ethyl a-D-galactoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ethyl a-D-galactoside
Role
alias
Source
HERB_v2
Preferred
No
Name
Ethyl alpha-D-galactopyranoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ethyl alpha-D-galactopyranoside
Role
alias
Source
HERB_v2
Preferred
No
Name
Ethyl alpha-D-galactoside
Role
alias
Source
HERB_v2
Preferred
No
Name
Ethyl alpha-D-galactoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ethyl glucoside
Role
alias
Source
HERB_v2
Preferred
No
Name
Ethyl glucoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Glucopyranoside, ethyl
Role
alias
Source
HERB_v2
Preferred
No
Name
Glucopyranoside, ethyl
Role
alias
Source
itcmdb_public
Preferred
No
Name
Glucoside, ethyl, D-
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL2446115
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL2446115
Role
alias
Source
itcmdb_public
Preferred
No
Name
Sucraph AG 6202
Role
alias
Source
HERB_v2
Preferred
No
Name
Sucraph AG 6202
Role
alias
Source
itcmdb_public
Preferred
No
Name
alpha-Ethyl glucoside
Role
alias
Source
HERB_v2
Preferred
No
Name
alpha-Ethyl glucoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
b-D-Glucopyranoside, ethyl
Role
alias
Source
HERB_v2
Preferred
No
Name
b-D-Glucopyranoside, ethyl
Role
alias
Source
itcmdb_public
Preferred
No
Name
beta-D-Glucopyranoside, ethyl
Role
alias
Source
HERB_v2
Preferred
No
Name
beta-D-Glucopyranoside, ethyl
Role
alias
Source
TCMBank
Preferred
No
Name
beta-D-Glucopyranoside, ethyl
Role
alias
Source
itcmdb_public
Preferred
No
Name
ethyl
Role
alias
Source
HERB_v2
Preferred
No
Name
ethyl a-d-galactopyranoside
Role
alias
Source
HERB_v2
Preferred
No
Name
ethyl a-d-galactopyranoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
ethyl beta-D-glucopyranoside
Role
alias
Source
HERB_v2
Preferred
No
Name
ethyl beta-D-glucopyranoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
octyl-d-glucoside
Role
alias
Source
HERB_v2
Preferred
No
Name
octyl-d-glucoside
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1-Ethyl-Beta-D-Galactoside1-Ethyl--alpha-D-galactoside1-ethyl-alpha-d-galactosideEleutheroside c(2R,3R,4S,5S,6R)-2-ethoxy-6-(hydroxymethyl)oxane-3,4,5-triol(2R,3R,4S,5S,6R)-2-ethoxy-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol(2R,3R,4S,5S,6R)-2-ethoxy-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol(2R,3R,4S,5S,6R)-2-ethoxy-6-methylol-tetrahydropyran-3,4,5-triol(2S,3R,4S,5R,6R)-2-ETHOXY-6-(HYDROXYMETHYL)OXANE-3,4,5-TRIOL15486-24-52-ethoxy-6-(hydroxymethyl)oxane-3,4,5-triol30285-48-43198-49-0A-d-glucopyranosideAQ51A12T8KCHEBI:228960DTXSID50879263EINECS 250-112-0ELEUTHEROSIDECETHYL A-D-GLUCOPYRANOSIDEEthyl D-glucopyranosideEthyl D-glucosideEthyl a-D-galactosideEthyl alpha-D-galactopyranosideEthyl alpha-D-galactosideGlucopyranoside, ethylGlucoside, ethyl, D-SCHEMBL2446115Sucraph AG 6202alpha-Ethyl glucosideb-D-Glucopyranoside, ethylbeta-D-Glucopyranoside, ethylethylethyl a-d-galactopyranosideethyl beta-D-glucopyranosideoctyl-d-glucoside
Cross References
Trusted external identifiers retained for this final record.
Cas
15486-24-53198-49-0
Herb
HBIN002533HBIN002534HBIN024987HBIN025891HBIN025922
Npass
NPC103798NPC244315NPC8670
Tcmid
30460325673712874387439
Tcmsp
MOL000304
Sym Map
SMIT02930SMIT19079
Tcm Id
4649
Pub Chem
111274871216671336458854280409859136
Tcmbank
TCMBANKIN005831TCMBANKIN009420TCMBANKIN061275
Etcm Ingredient
1-Ethyl--alpha-D-galactoside1-Ethyl--beta-D-galactoside1-Ethyl-beta-D-galactosideEthyl glucoside
Itcmdb Generated
ITX-INGREDIENT-303117F31AB1ITX-INGREDIENT-AE7846B6DE5DITX-INGREDIENT-BC53A5F77D17ITX-INGREDIENT-D01897E0D1A4ITX-INGREDIENT-FF3168649D25
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.84237
Jx
2.44933
Jy
2.68764
Bic
0.74654
Cic
0.96498
Phi
4.23793
Sic
0.74654
Log D
-1.757
Sc 0
14
Sc 1
14
Sc 2
19
Type
Other ingredients
Alog P
-1.757
Chi 0
10.7152
Chi 1
6.61259
Chi 2
5.53013
In Ch I
InChI=1S/C8H16O6/c1-2-13-8-7(12)6(11)5(10)4(3-9)14-8/h4-12H,2-3H2,1H3InChI=1S/C8H16O6/c1-2-13-8-7(12)6(11)5(10)4(3-9)14-8/h4-12H,2-3H2,1H3/t4-,5+,6+,7-,8+/m1/s1InChI=1S/C8H16O6/c1-2-13-8-7(12)6(11)5(10)4(3-9)14-8/h4-12H,2-3H2,1H3/t4-,5-,6+,7-,8-/m1/s1
Mol Wt
208.21
Pmi X
102.83
Energy
1.58
Sc 3 C
5
Sc 3 P
25
Smiles
CCOC1C(C(C(C(O1)CO)O)O)O[C@]1([H])(O[H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O[C@@]1([H])OC([H])([H])C([H])([H])[H]
Zagreb
66
Chi 3 C
0.91068
Chi 3 P
4.93517
Chi V 0
7.90631
Chi V 1
4.53529
Chi V 2
3.15261
Kappa 1
12.0714
Kappa 2
5.18559
Kappa 3
2.53439
Mol Log P
-2.177199999999999
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
45.422
Chi 3 Ch
0
Dipole X
-0.73406
Dipole Y
-0.2614
Dipole Z
-2.03551
Iac Mean
1.45656
In Ch Ikey
WYUFTYLVLQZQNH-HNEXDWKRSA-NWYUFTYLVLQZQNH-JAJWTYFOSA-NWYUFTYLVLQZQNH-UHFFFAOYSA-N
Is Chiral
0
Ob Score
15.20967715.2096773115.21
Suppress
0
Tcm Name
干地黄
Chi V 3 C
0.40997
Chi V 3 P
2.17938
Es Sum D O
0
Es Sum T N
0
E Adj Equ
139.065
E Adj Mag
199.421
Hba Count
2
Hbd Count
4
Iac Total
43.6969
Jurs Rasa
0.4887
Jurs Rncg
0.17212
Jurs Rncs
8.52058
Jurs Rpcg
0.24007
Jurs Rpcs
1.9135
Jurs Rpsa
0.51129
Jurs Sasa
361.276
Jurs Tasa
176.556
Jurs Tpsa
184.72
Num Atoms
14
Num Bonds
14
Num Rings
1
Shadow Xy
53.0873
Shadow Xz
34.4266
Shadow Yz
31.1649
Shadow Nu
1.98123
Tcm Name2
GAN DI HUANG
V Adj Equ
115.968
V Adj Mag
134.606
Mol2 Path
/TCM_database/2003_3d_all/2929.mol2
Reference
2
Chi V 3 Ch
0
Dipole Mag
2.17955
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
36.945
Es Sum Ss O
10.03
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
11.8327
Kappa 2 Am
5.01417
Kappa 3 Am
2.42731
Num Hdonors
4
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
1.709
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-150.182
Jurs Dpsa 3
83.6111
Jurs Fnsa 1
0.70784
Jurs Fnsa 2
-1.61825
Jurs Fnsa 3
-0.20481
Jurs Fpsa 1
0.29215
Jurs Fpsa 2
0.22658
Jurs Fpsa 3
0.02663
Jurs Pnsa 1
255.729
Jurs Pnsa 2
-584.634
Jurs Pnsa 3
-73.9896
Jurs Ppsa 1
105.547
Jurs Ppsa 3
9.62155
Jurs Wnsa 1
92.3885
Jurs Wnsa 2
-211.214
Jurs Wnsa 3
-26.7306
Jurs Wpsa 1
38.1315
Jurs Wpsa 3
3.47603
Num Pi Bonds
0
Tcm Name En
Adhesive Rehmannia Dried Root
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
-0.128
Es Sum Ss Nh2
0
Es Sum Sss Ch
-5.892
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
6
Num H Donors
4
Admet Alog P98
-1.757
Admet Ext Ppb
-16.7651
Drug Likeness
0.421
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
6
Organic Count
14
Rad Of Gyration
1.8107
Shadow Xyfrac
0.55596
Shadow Xzfrac
0.66138
Shadow Yzfrac
0.64663
Strain Energy
3.66
Es Count Ss Ch2
2
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
208.095
Molecular Sasa
367.192
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.1552
Shadow Ylength
9.40277
Shadow Zlength
5.12567
Admet Bbb Level
4
Isomeric Smiles
CCOC1C(C(C(C(O1)CO)O)O)OCCO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)OCCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
Molecular Savol
316.785
Molecule Weight
208.24
Num Atom Classes
14
Num Bridge Bonds
0
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
-5.12548
Admet Solubility
1.497
Canonical Smiles
CCOC1C(C(C(C(O1)CO)O)O)O
Herb Alias Names
ethyl beta-D-glucopyranosideEthyl glucoside3198-49-0ethyl |A-d-glucopyranosideEthyl D-glucosidebeta-D-Glucopyranoside, ethyl(2R,3R,4S,5S,6R)-2-ethoxy-6-(hydroxymethyl)oxane-3,4,5-triolAQ51A12T8K(2R,3R,4S,5S,6R)-2-ethoxy-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triolb-D-Glucopyranoside, ethyl
Minimized Energy
-2.08
Molecular Weight
208.090
Molecular Volume
166.69
Molecular Weight
208.209208.21
Num Macro Chains
0
Molecular Formula
C8H16O6
Molecular Formula
C8H16O6
Molecular Formula
C8H16O6
Num Rotatable Bonds
3
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
3
Molecular Polar Sasa
170.719
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
0.246
Admet Ext Hepatotoxic
-8.74044
Admet Unknown Alog P98
0
Molecular Surface Area
214.98
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
0.464
Admet Ext Ppb Applicability#Md
10.3382
Fda Maximum Daily Dose (Fdamdd)
0.0020.003
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
10.4411
Admet Ext Ppb Applicability#Mdpvalue
0.801581
Molecular Fractional Polar Surface Area
0.462
Admet Ext Hepatotoxic Applicability#Md
6.12207
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.059008
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.999961
Quantitative Estimate Of Drug Likeness（Qed）
0.421