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Herb: 4Ingredient: 1Target: 2Links: 6
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 12612
- Core Entity Id
- 17188
- Source Entity Count
- 1
- Preferred Name
- Bhg
- Name En
- Pubchem Id
- 171355
- Smiles Canonical
- CCCCCCOC1C(C(C(C(O1)CO)O)O)O
- Molecular Formula
- C12H24O6
- Molecular Weight
- 264.3180
- Inchikey
- JVAZJLFFSJARQM-OZRWLHRGSA-N
- Inchi
- InChI=1S/C12H24O6/c1-2-3-4-5-6-17-12-11(16)10(15)9(14)8(7-13)18-12/h8-16H,2-7H2,1H3
- Isomeric Smiles
- CCCCCCOC1C(C(C(C(O1)CO)O)O)O
- Cas Id
- 59080-45-4
- Ob Score
- 15.5990
- Mol Logp
- -0.6168
- Num H Donors
- 4
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.4580
- Polar Surface Area
- 99.3800
- Molecular Volume
- 224.3200
- Alogp
- 0.1360
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Bhg
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
BHG
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Bhg
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Bhg
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Bhg
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Hexyl-d-glucoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Hexyl-d-glucoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
N-Hexyl-Beta-D-Glucopyranoside
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
N-hexyl-beta-d-glucopyranoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
N-hexyl-beta-d-glucopyranoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
hexyl-d-glucoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
n-Hexyl--beta-D-glucopyranoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
n-Hexyl-beta-D-glucopyranoside
Role
preferred
Source
TCMBank
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
(-)-N-Hexyl-beta-D-glucopyranoside
Role
alias
Source
HERB_v2
Preferred
No
Name
(-)-N-Hexyl-beta-D-glucopyranoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2R,3R,4S,5S,6R)-2-hexoxy-6-(hydroxymethyl)oxane-3,4,5-triol
Role
alias
Source
TCMBank
Preferred
No
Name
(2R,3R,4S,5S,6R)-2-hexoxy-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol
Role
alias
Source
TCMBank
Preferred
No
Name
(2R,3R,4S,5S,6R)-2-hexoxy-6-methylol-tetrahydropyran-3,4,5-triol
Role
alias
Source
TCMBank
Preferred
No
Name
(3R,4S,5S,6R)-2-hexoxy-6-(hydroxymethyl)oxane-3,4,5-triol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3R,4S,5S,6R)-2-hexoxy-6-(hydroxymethyl)oxane-3,4,5-triol
Role
alias
Source
HERB_v2
Preferred
No
Name
2-hexoxy-6-(hydroxymethyl)oxane-3,4,5-triol
Role
alias
Source
HERB_v2
Preferred
No
Name
2-hexoxy-6-(hydroxymethyl)oxane-3,4,5-triol
Role
alias
Source
itcmdb_public
Preferred
No
Name
50006_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
53180_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
54549-24-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
54549-24-5
Role
alias
Source
HERB_v2
Preferred
No
Name
59080-45-4
Role
alias
Source
TCMBank
Preferred
No
Name
BHG
Role
alias
Source
itcmdb_public
Preferred
No
Name
BHG
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:165499
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:165499
Role
alias
Source
HERB_v2
Preferred
No
Name
D-Glucopyranoside, hexyl
Role
alias
Source
HERB_v2
Preferred
No
Name
D-Glucopyranoside, hexyl
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID1041843
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID1041843
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID90860670
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID90860670
Role
alias
Source
HERB_v2
Preferred
No
Name
Detergent Screening Solution 01/Fluka kit no 66317
Role
alias
Source
TCMBank
Preferred
No
Name
EC 259-217-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
EC 259-217-6
Role
alias
Source
HERB_v2
Preferred
No
Name
EINECS 259-217-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 259-217-6
Role
alias
Source
HERB_v2
Preferred
No
Name
Hexyl ?-D-glucopyranoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Hexyl ?-D-glucopyranoside
Role
alias
Source
HERB_v2
Preferred
No
Name
Hexyl D-glucoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Hexyl D-glucoside
Role
alias
Source
HERB_v2
Preferred
No
Name
Hexyl beta-D-glucopyranoside
Role
alias
Source
TCMBank
Preferred
No
Name
Hexyl hexopyranoside
Role
alias
Source
HERB_v2
Preferred
No
Name
Hexyl hexopyranoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Hexyl-beta-D-glucopyranoside solution
Role
alias
Source
TCMBank
Preferred
No
Name
Hexyl-beta-D-glucoside 200 mM solution
Role
alias
Source
TCMBank
Preferred
No
Name
JVAZJLFFSJARQM-OZRWLHRGSA-N
Role
alias
Source
HERB_v2
Preferred
No
Name
JVAZJLFFSJARQM-OZRWLHRGSA-N
Role
alias
Source
itcmdb_public
Preferred
No
Name
LS-14160
Role
alias
Source
HERB_v2
Preferred
No
Name
LS-14160
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL409416
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL409416
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL4315045
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL4315045
Role
alias
Source
HERB_v2
Preferred
No
Name
hexyl glucopyranoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
hexyl glucopyranoside
Role
alias
Source
HERB_v2
Preferred
No
Name
n-Hexyl-beta-D-glucopyranoside
Role
alias
Source
TCMBank
Preferred
No
Name
Hexyl B-D-Glucopyranoside
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Hexyl b-D-glucopyranoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Hexyl b-d-glucopyranoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
1Z59153FJL
Role
alias
Source
itcmdb_public
Preferred
No
Name
A-D-Glucopyranoside
Role
alias
Source
HERB_v2
Preferred
No
Name
Hexyl
Role
alias
Source
HERB_v2
Preferred
No
Name
Hexyl |A-D-Glucopyranoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
N-Hexyl-beta-N-glucopyranoside
Role
alias
Source
HERB_v2
Preferred
No
Name
beta-D-Glucopyranoside, hexyl
Role
alias
Source
HERB_v2
Preferred
No
Name
hexyl glucoside
Role
alias
Source
HERB_v2
Preferred
No
Name
N-Hexyl-Β-D-Glucopyranoside
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
n-Hexyl-β-D-glucopyranoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
n-hexyl-beta-d-glucopyranoside
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Hexyl-d-glucosideN-Hexyl-Beta-D-Glucopyranosiden-Hexyl--beta-D-glucopyranoside党参DANG SHENPilose Asiabell(-)-N-Hexyl-beta-D-glucopyranoside(2R,3R,4S,5S,6R)-2-hexoxy-6-(hydroxymethyl)oxane-3,4,5-triol(2R,3R,4S,5S,6R)-2-hexoxy-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol(2R,3R,4S,5S,6R)-2-hexoxy-6-methylol-tetrahydropyran-3,4,5-triol(3R,4S,5S,6R)-2-hexoxy-6-(hydroxymethyl)oxane-3,4,5-triol2-hexoxy-6-(hydroxymethyl)oxane-3,4,5-triol50006_FLUKA53180_FLUKA54549-24-559080-45-4CHEBI:165499D-Glucopyranoside, hexylDTXSID1041843DTXSID90860670Detergent Screening Solution 01/Fluka kit no 66317EC 259-217-6EINECS 259-217-6Hexyl ?-D-glucopyranosideHexyl D-glucosideHexyl beta-D-glucopyranosideHexyl hexopyranosideHexyl-beta-D-glucopyranoside solutionHexyl-beta-D-glucoside 200 mM solutionJVAZJLFFSJARQM-OZRWLHRGSA-NLS-14160SCHEMBL409416SCHEMBL4315045hexyl glucopyranosideHexyl B-D-Glucopyranoside1Z59153FJLA-D-GlucopyranosideHexylHexyl |A-D-GlucopyranosideN-Hexyl-beta-N-glucopyranosidebeta-D-Glucopyranoside, hexylhexyl glucosideN-Hexyl-Β-D-Glucopyranoside
Cross References
Trusted external identifiers retained for this final record.
Cas
59080-45-4
Herb
HBIN018387HBIN029353HBIN036889HBIN029345
Npass
NPC239479
Tcmid
245079530
Tcmsp
MOL008402
Sym Map
SMIT09700SMIT15758SMIT18635SMIT24425
Tcm Id
23213727
Pub Chem
171355446228318121524802191
Tcmbank
TCMBANKIN005265TCMBANKIN008161TCMBANKIN017519TCMBANKIN000668TCMBANKIN041100
Etcm Ingredient
N-Hexyl-beta-D-glucopyranosiden-Hexyl--beta-D-glucopyranoside
Itcmdb Generated
ITX-INGREDIENT-5F15140DF961ITX-INGREDIENT-B6E8F93DF99DITX-INGREDIENT-D9DC46F39960ITX-INGREDIENT-20C60ACBDCD2
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.97493
Jx
2.21025
Jy
2.3898
Bic
0.71342
Cic
1.19498
Phi
7.06113
Sic
0.71342
Log D
0.136
Sc 0
18
Sc 1
18
Sc 2
23
Type
Other ingredients
Alog P
0.136
Chi 0
13.5436
Chi 1
8.61259
Chi 2
6.94434
In Ch I
InChI=1S/C12H24O6/c1-2-3-4-5-6-17-12-11(16)10(15)9(14)8(7-13)18-12/h8-16H,2-7H2,1H3InChI=1S/C12H24O6/c1-2-3-4-5-6-17-12-11(16)10(15)9(14)8(7-13)18-12/h8-16H,2-7H2,1H3/t8-,9-,10+,11-,12?/m1/s1
Mol Wt
264.318
Pmi X
100.428
Cas Id
59080-45-4
Energy
1.41
Sc 3 C
5
Sc 3 P
29
Smiles
CCCCCCOC1C(C(C(C(O1)CO)O)O)OO([C@@]1([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O1)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]
Zagreb
82
Chi 3 C
0.91068
Chi 3 P
5.95417
Chi V 0
10.7347
Chi V 1
6.53529
Chi V 2
4.62872
Kappa 1
16.0556
Kappa 2
8.22684
Kappa 3
4.56599
Mol Log P
-0.6167999999999998
Sc 3 Ch
0
Version
v1v1,v2
Alog P Mr
63.749
Chi 3 Ch
0
Dipole X
-3.11062
Dipole Y
-1.10969
Dipole Z
-0.17901
Iac Mean
1.37878
In Ch Ikey
JVAZJLFFSJARQM-OZRWLHRGSA-NJVAZJLFFSJARQM-UHFFFAOYSA-N
Is Chiral
0
Ob Score
15.59915.59911615.59911644
Suppress
0
Tcm Name
党参
Admet Bbb
-1.712
Chi V 3 C
0.40997
Chi V 3 P
3.12845
Es Sum D O
0
Es Sum T N
0
E Adj Equ
190.962
E Adj Mag
254.084
Hba Count
2
Hbd Count
4
Iac Total
57.9089
Jurs Rasa
0.59165
Jurs Rncg
0.1574
Jurs Rncs
7.8254
Jurs Rpcg
0.23921
Jurs Rpcs
1.84888
Jurs Rpsa
0.40834
Jurs Sasa
472.309
Jurs Tasa
279.446
Jurs Tpsa
192.863
Num Atoms
18
Num Bonds
18
Num Rings
1
Shadow Xy
75.1826
Shadow Xz
49.8561
Shadow Yz
28.4958
Shadow Nu
3.89756
Tcm Name2
DANG SHEN
V Adj Equ
163.056
V Adj Mag
186.117
Mol2 Path
/TCM_database/2003_3d_all/3845.mol2
Reference
2
Chi V 3 Ch
0
Dipole Mag
3.30747
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
37.778
Es Sum Ss O
10.543
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
15.8163
Kappa 2 Am
8.03603
Kappa 3 Am
4.43221
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
2.109
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-278.605
Jurs Dpsa 3
93.1416
Jurs Fnsa 1
0.79493
Jurs Fnsa 2
-1.98737
Jurs Fnsa 3
-0.1779
Jurs Fpsa 1
0.20506
Jurs Fpsa 2
0.15962
Jurs Fpsa 3
0.0193
Jurs Pnsa 1
375.457
Jurs Pnsa 2
-938.65
Jurs Pnsa 3
-84.0231
Jurs Ppsa 1
96.852
Jurs Ppsa 3
9.11854
Jurs Wnsa 1
177.332
Jurs Wnsa 2
-443.333
Jurs Wnsa 3
-39.6848
Jurs Wpsa 1
45.7441
Jurs Wpsa 3
4.30676
Num Pi Bonds
0
Tcm Name En
Pilose Asiabell
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
4.123
Es Sum Ss Nh2
0
Es Sum Sss Ch
-5.888
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
0.136
Admet Ext Ppb
-13.2273
Drug Likeness
0.458
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
24
Num Ring Bonds
6
Organic Count
18
Rad Of Gyration
2.8357
Shadow Xyfrac
0.50501
Shadow Xzfrac
0.77878
Shadow Yzfrac
0.74603
Strain Energy
3.7
Es Count Ss Ch2
6
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
264.157
Molecular Sasa
466.311
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
15.796
Shadow Ylength
9.42473
Shadow Zlength
4.05279
Admet Bbb Level
3
Isomeric Smiles
CCCCCCOC1C(C(C(C(O1)CO)O)O)OCCCCCCOC1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
Molecular Savol
398.832
Molecule Weight
264.36
Num Atom Classes
18
Num Bridge Bonds
0
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
-5.15225
Admet Solubility
0.097
Canonical Smiles
CCCCCCOC1C(C(C(C(O1)CO)O)O)O
Herb Alias Names
Hexyl ?-D-glucopyranoside2-hexoxy-6-(hydroxymethyl)oxane-3,4,5-trioln-Hexyl-beta-D-glucopyranosideHexyl hexopyranosideSCHEMBL4315045DTXSID90860670CHEBI:165499(-)-N-Hexyl-beta-D-glucopyranosideLS-14160
Minimized Energy
-2.29
Molecular Weight
264.160
Molecular Volume
224.32
Molecular Weight
264.315264.32
Molecule Formula
C12H24O6
Num Macro Chains
0
Molecular Formula
C12H24O6
Molecular Formula
C12H24O6
Molecular Formula
C12H24O6
Num Rotatable Bonds
7
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
18
Num Explicit Bonds
18
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
7
Molecular Polar Sasa
170.719
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-1.433
Admet Ext Hepatotoxic
-12.5548
Admet Unknown Alog P98
0
Molecular Surface Area
284.65
Num Explicit Hydrogens
0
Num H Donors Lipinski
4
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
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
0.366
Admet Ext Ppb Applicability#Md
11.3458
Fda Maximum Daily Dose (Fdamdd)
0.0020.003
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
11.4079
Admet Ext Ppb Applicability#Mdpvalue
0.314802
Molecular Fractional Polar Surface Area
0.349
Admet Ext Hepatotoxic Applicability#Md
6.81204
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.010088
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.998096
Quantitative Estimate Of Drug Likeness（Qed）
0.458