ITCMDBv1
IngredientID 21467

Hexyl-beta-d-glucopyranosyl-(1-6)-beta-d-glucopyranoside

C18H34O11

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Herb: 2Ingredient: 1Links: 2
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
21467
Core Entity Id
27047
Source Entity Count
1
Preferred Name
Hexyl-beta-d-glucopyranosyl-(1-6)-beta-d-glucopyranoside
Name En
Pubchem Id
Smiles Canonical
Molecular Formula
C18H34O11
Molecular Weight
384.3760
Inchikey
Inchi
Isomeric Smiles
Cas Id
Ob Score
Mol Logp
-2.9800
Num H Donors
7
Num H Acceptors
11
Num Rotatable Bonds
7
Drug Likeness
Polar Surface Area
178.5200
Molecular Volume
302.8600
Alogp
-2.9800

Names

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

Name
Hexyl--beta-D-glucopyranosyl-(1->6)--beta-D-glucopyranoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Hexyl-beta-d-glucopyranosyl-(1-6)-beta-d-glucopyranoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Hexyl-beta-d-glucopyranosyl-(1→6)-beta-d-gluco-pyranoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
hexyl-beta-d-glucopyranosyl-(1-6)-beta-d-glucopyranoside
Role
preferred
Source
TCMBank
Preferred
Yes

Aliases

Additional names normalized into the restored final schema.

Hexyl--beta-D-glucopyranosyl-(1->6)--beta-D-glucopyranosideHexyl-beta-d-glucopyranosyl-(1→6)-beta-d-gluco-pyranoside

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN029349HBIN029350
Tcmid
311089532
Tcmbank
TCMBANKIN047207
Etcm Ingredient
Hexyl--beta-D-glucopyranosyl-(1->6)--beta-D-glucopyranoside
Itcmdb Generated
ITX-INGREDIENT-7BBF8CC0A2BF

Attributes

Merged source attributes and domain-specific metadata.

Ic
2.86296
Jx
1.82194
Jy
1.99933
Bic
0.6021
Cic
1.83747
Phi
8.12298
Sic
0.60908
Log D
-2.98
Sc 0
26
Sc 1
27
Sc 2
38
Alog P
-2.98
Chi 0
19.4304
Chi 1
12.311
Chi 2
10.7943
Pmi X
288.055
Energy
2.31
Sc 3 C
10
Sc 3 P
51
Zagreb
130
Chi 3 C
1.82136
Chi 3 P
9.86375
Chi V 0
14.3654
Chi V 1
8.54725
Chi V 2
6.4161
Kappa 1
22.2908
Kappa 2
9.97229
Kappa 3
5.09342
Sc 3 Ch
0
Alog P Mr
82.36
Chi 3 Ch
0
Dipole X
0.22261
Dipole Y
0.34002
Dipole Z
-0.26973
Iac Mean
1.47223
Is Chiral
0
Chi V 3 C
0.81995
Chi V 3 P
4.42795
Es Sum D O
0
Es Sum T N
0
E Adj Equ
351.62
E Adj Mag
474.842
Hba Count
4
Hbd Count
7
Iac Total
79.5009
Jurs Rasa
0.44603
Jurs Rncg
0.09396
Jurs Rncs
4.6109
Jurs Rpcg
0.12308
Jurs Rpcs
0.92155
Jurs Rpsa
0.55396
Jurs Sasa
589.148
Jurs Tasa
262.781
Jurs Tpsa
326.367
Num Atoms
26
Num Bonds
27
Num Rings
2
Shadow Xy
102.208
Shadow Xz
46.7856
Shadow Yz
37.9979
Shadow Nu
3.7207
V Adj Equ
271.591
V Adj Mag
310.764
Mol2 Path
/TCM_database/2003_3d_all/3847.mol2
Reference
2660
Chi V 3 Ch
0
Dipole Mag
0.48777
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
68.372
Es Sum Ss O
21.18
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
21.8555
Kappa 2 Am
9.66335
Kappa 3 Am
4.89863
Num Chains
9
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
2
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
1.847
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-273.714
Jurs Dpsa 3
146.934
Jurs Fnsa 1
0.73229
Jurs Fnsa 2
-3.0669
Jurs Fnsa 3
-0.22179
Jurs Fpsa 1
0.2677
Jurs Fpsa 2
0.4053
Jurs Fpsa 3
0.02761
Jurs Pnsa 1
431.431
Jurs Pnsa 2
-1806.85
Jurs Pnsa 3
-130.666
Jurs Ppsa 1
157.717
Jurs Ppsa 3
16.2687
Jurs Wnsa 1
254.177
Jurs Wnsa 2
-1064.5
Jurs Wnsa 3
-76.9814
Jurs Wpsa 1
92.9184
Jurs Wpsa 3
9.58466
Num Pi Bonds
0
Admet Psa 2 D
181.428
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
7
Es Count Ss O
4
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.063
Es Sum Ss Nh2
0
Es Sum Sss Ch
-14.005
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
11
Num H Donors
7
Admet Alog P98
-2.98
Admet Ext Ppb
-15.0525
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 Fragments
1
Num Hydrogens
28
Num Ring Bonds
12
Organic Count
26
Rad Of Gyration
3.39038
Shadow Xyfrac
0.57777
Shadow Xzfrac
0.78158
Shadow Yzfrac
0.7992
Strain Energy
6.51
Es Count Ss Ch2
4
Es Count Ss Nh2
0
Es Count Sss Ch
10
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
384.163
Molecular Sasa
556.22
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.9238
Shadow Ylength
11.8535
Shadow Zlength
4.01101
Admet Bbb Level
4
Molecular Savol
478.304
Num Atom Classes
26
Num Bridge Bonds
0
Num H Acceptors
11
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.20115
Admet Solubility
0.127
Minimized Energy
-4.2
Molecular Weight
426.210
Molecular Volume
302.86
Molecular Weight
384.376
Num Macro Chains
0
Molecular Formula
C18H34O11
Molecular Formula
C18H34O11
Molecular Formula
C18H34O11
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
26
Num Explicit Bonds
27
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
7
Molecular Polar Sasa
289.285
Num Bridge Head Atoms
0
Num Chain Assemblies
9
Num Meso Stereo Atoms
0
Molecular Solubility
-0.032
Admet Ext Hepatotoxic
-14.8729
Admet Unknown Alog P98
0
Molecular Surface Area
376.57
Num Explicit Hydrogens
0
Num H Donors Lipinski
7
Num Pseudo Stereo Atoms
0
Admet Absorption Level
3
Admet Solubility Level
5
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
11
Molecular Polar Surface Area
178.52
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.52
Admet Ext Ppb Applicability#Md
9.68846
Fda Maximum Daily Dose (Fdamdd)
0.001
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
14.7741
Admet Ext Ppb Applicability#Mdpvalue
0.959098
Molecular Fractional Polar Surface Area
0.474
Admet Ext Hepatotoxic Applicability#Md
7.23254
Admet Ext Cyp2 D6 Applicability#Mdpvalue
4e-06
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.988677
Quantitative Estimate Of Drug Likeness（Qed）
0.180