ITCMDBv1
IngredientID 7891

6-o-galloylglucose

C13H16O10

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Herb: 9Ingredient: 1Links: 9
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
7891
Core Entity Id
11945
Source Entity Count
1
Preferred Name
6-o-galloylglucose
Name En
Pubchem Id
128839
Smiles Canonical
O=C(OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O)c1cc(O)c(O)c(O)c1
Molecular Formula
C13H16O10
Molecular Weight
332.2610
Inchikey
SMZJCCHIPATQCN-LUTQBAROSA-N
Inchi
InChI=1S/C13H16O10/c14-3-8(17)11(20)12(21)9(18)4-23-13(22)5-1-6(15)10(19)7(16)2-5/h1-3,8-9,11-12,15-21H,4H2/t8-,9+,11+,12+/m0/s1
Isomeric Smiles
C1=C(C=C(C(=C1O)O)O)C(=O)OC[C@H]([C@H]([C@@H]([C@H](C=O)O)O)O)O
Cas Id
13186-19-1
Ob Score
17.1858
Mol Logp
-2.3973
Num H Donors
7
Num H Acceptors
10
Num Rotatable Bonds
7
Drug Likeness
0.1610
Polar Surface Area
177.1400
Molecular Volume
238.0400
Alogp
-1.1960

Names

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

Name
6-O-Galloyl-glucose
Role
preferred
Source
TCMBank
Preferred
Yes
Name
6-O-Galloylglucose
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
6-O-Galloylglucose
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
6-o-galloylglucose
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
6-o-galloylglucose
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
拳参;大黄;掌叶大黄;唐古特大黄;草原老鹳草;庵摩勒
Role
TCM_name
Source
TCMBank
Preferred
No
Name
QUAN SHEN;DA HUANG;ZHANG YE DA HUANG;TANG GU TE DA HUANG;CAO YUAN LAO GUAN CAO;AN MO LE
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Bistort;Medicinal Rhubarb;Sorrel Rhubarb;Tangut Rhubarb;Meadow Cranesbill;Emblic Leafflower
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
13186-19-1
Role
alias
Source
HERB_v2
Preferred
No
Name
13186-19-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-O-Galloyl-D-glucose
Role
alias
Source
HERB_v2
Preferred
No
Name
6-O-Galloyl-D-glucose
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL1221848
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL1221848
Role
alias
Source
itcmdb_public
Preferred
No
Name
D-Glucose, 6-(3,4,5-trihydroxybenzoate)
Role
alias
Source
HERB_v2
Preferred
No
Name
D-Glucose, 6-(3,4,5-trihydroxybenzoate)
Role
alias
Source
itcmdb_public
Preferred
No
Name
D-Glucose, 6-gallate
Role
alias
Source
HERB_v2
Preferred
No
Name
D-Glucose, 6-gallate
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID30927372
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID30927372
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL3228891
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL3228891
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] 3,4,5-trihydroxybenzoate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] 3,4,5-trihydroxybenzoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,4,5-trihydroxybenzoic acid [(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-keto-hexyl] ester
Role
alias
Source
TCMBank
Preferred
No
Name
3,4,5-trihydroxybenzoic acid [(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] ester
Role
alias
Source
TCMBank
Preferred
No
Name
6-o-galloyl-glucose
Role
alias
Source
TCMBank
Preferred
No
Name
AC1L2UJB
Role
alias
Source
TCMBank
Preferred
No
Name
AC1Q6A7B
Role
alias
Source
TCMBank
Preferred
No
Name
CTK4B7571
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

6-O-Galloyl-glucose拳参;大黄;掌叶大黄;唐古特大黄;草原老鹳草;庵摩勒QUAN SHEN;DA HUANG;ZHANG YE DA HUANG;TANG GU TE DA HUANG;CAO YUAN LAO GUAN CAO;AN MO LEBistort;Medicinal Rhubarb;Sorrel Rhubarb;Tangut Rhubarb;Meadow Cranesbill;Emblic Leafflower13186-19-16-O-Galloyl-D-glucoseCHEMBL1221848D-Glucose, 6-(3,4,5-trihydroxybenzoate)D-Glucose, 6-gallateDTXSID30927372SCHEMBL3228891[(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] 3,4,5-trihydroxybenzoate3,4,5-trihydroxybenzoic acid [(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-keto-hexyl] ester3,4,5-trihydroxybenzoic acid [(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] esterAC1L2UJBAC1Q6A7BCTK4B7571

Cross References

Trusted external identifiers retained for this final record.

Cas
13186-19-1
Herb
HBIN012685HBIN012684HBIN012686
Npass
NPC225346
Tcmid
8108
Tcmsp
MOL007300MOL007951
Sym Map
SMIT01234SMIT09293
Pub Chem
128839
Tcmbank
TCMBANKIN054105TCMBANKIN058063
Etcm Ingredient
6-O-Galloylglucose
Itcmdb Generated
ITX-INGREDIENT-4C065273A5D8ITX-INGREDIENT-B1229BB3969B

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.58835
Jx
1.89714
Jy
2.05585
Bic
0.74643
Cic
0.9352
Phi
5.41374
Sic
0.79325
Log D
-1.32
Sc 0
23
Sc 1
24
Sc 2
35
Type
Other ingredients
Alog P
-1.196
Chi 0
17.309
Chi 1
10.7181
Chi 2
10.1502
In Ch I
InChI=1S/C13H16O10/c14-3-8(17)11(20)12(21)9(18)4-23-13(22)5-1-6(15)10(19)7(16)2-5/h1-3,8-9,11-12,15-21H,4H2/t8-,9+,11+,12+/m0/s1
Mol Wt
332.261
Pmi X
128.805
Cas Id
13186-19-1
Energy
17.16
Sc 3 C
10
Sc 3 P
45
Smiles
c1(O[H])c(O[H])c([H])c(C(OC([H])([H])[C@@]2([H])O[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]2([H])O[H])=O)c([H])c1O[H]
Zagreb
118
Chi 3 C
2.04594
Chi 3 P
8.9161
Chi V 0
11.6038
Chi V 1
6.51822
Chi V 2
4.99844
Kappa 1
19.3264
Kappa 2
7.92
Kappa 3
4.34567
Mol Log P
-2.3973
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
70.329
Chi 3 Ch
0
Dipole X
0.04806
Dipole Y
-3.04849
Dipole Z
-0.02643
Iac Mean
1.55912
In Ch Ikey
SMZJCCHIPATQCN-LUTQBAROSA-N
Is Chiral
0
Ob Score
17.1858097617.18580976;11.44273921
Suppress
0
Tcm Name
拳参;大黄;掌叶大黄;唐古特大黄;草原老鹳草;庵摩勒
Chi V 3 C
0.72528
Chi V 3 P
3.37119
Es Sum D O
11.799
Es Sum T N
0
E Adj Equ
307.432
E Adj Mag
429.05
Hba Count
3
Hbd Count
6
Iac Total
60.8057
Jurs Rasa
0.26823
Jurs Rncg
0.10942
Jurs Rncs
4.3381
Jurs Rpcg
0.20529
Jurs Rpcs
1.68589
Jurs Rpsa
0.73176
Jurs Sasa
509.641
Jurs Tasa
136.704
Jurs Tpsa
372.937
Num Atoms
23
Num Bonds
24
Num Rings
2
Shadow Xy
86.8838
Shadow Xz
48.8762
Shadow Yz
27.6936
Shadow Nu
3.72872
Tcm Name2
QUAN SHEN;DA HUANG;ZHANG YE DA HUANG;TANG GU TE DA HUANG;CAO YUAN LAO GUAN CAO;AN MO LE
V Adj Equ
232.192
V Adj Mag
268.078
Mol2 Path
/TCM_database/2003_3d_all/3216.mol2
Reference
2, 660, 3065
Chi V 3 Ch
0
Dipole Mag
3.04897
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
65.632
Es Sum Ss O
9.601
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
17.8772
Kappa 2 Am
6.96508
Kappa 3 Am
3.72016
Num Hdonors
7
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
1
Es Count T N
0
Es Sum Aa Ch
1.7
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-2.559
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-1.027
Es Sum S Ch3
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-306.759
Jurs Dpsa 3
144.425
Jurs Fnsa 1
0.80095
Jurs Fnsa 2
-2.83621
Jurs Fnsa 3
-0.25723
Jurs Fpsa 1
0.19904
Jurs Fpsa 2
0.28401
Jurs Fpsa 3
0.02616
Jurs Pnsa 1
408.2
Jurs Pnsa 2
-1445.45
Jurs Pnsa 3
-131.091
Jurs Ppsa 1
101.441
Jurs Ppsa 3
13.3338
Jurs Wnsa 1
208.036
Jurs Wnsa 2
-736.659
Jurs Wnsa 3
-66.8093
Jurs Wpsa 1
51.6985
Jurs Wpsa 3
6.79546
Num Pi Bonds
0
Tcm Name En
Bistort;Medicinal Rhubarb;Sorrel Rhubarb;Tangut Rhubarb;Meadow Cranesbill;Emblic Leafflower
Admet Psa 2 D
180.869
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
2
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.581
Es Sum Ss Nh2
0
Es Sum Sss Ch
-8.07
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
10
Num H Donors
7
Admet Alog P98
-1.196
Admet Ext Ppb
-16.6274
Drug Likeness
0.161
Es Count Aa Ch
2
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
4
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
1
Es Count S Ch3
0
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
10
Num Fragments
1
Num Hydrogens
16
Num Ring Bonds
12
Organic Count
23
Rad Of Gyration
3.87335
Shadow Xyfrac
0.66249
Shadow Xzfrac
0.76068
Shadow Yzfrac
0.78737
Strain Energy
19.43
Es Count Ss Ch2
1
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
332.074
Molecular Sasa
475.815
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
15.4784
Shadow Ylength
8.47288
Shadow Zlength
4.15113
Admet Bbb Level
4
Isomeric Smiles
C1=C(C=C(C(=C1O)O)O)C(=O)OC[C@H]([C@H]([C@@H]([C@H](C=O)O)O)O)O
Molecular Savol
419.924
Molecule Weight
332.29
Num Atom Classes
20
Num Bridge Bonds
0
Num H Acceptors
10
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.31313
Admet Solubility
-1.211
Canonical Smiles
C1=C(C=C(C(=C1O)O)O)C(=O)OCC(C(C(C(C=O)O)O)O)O
Herb Alias Names
13186-19-16-O-Galloyl-D-glucoseD-Glucose, 6-gallate[(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] 3,4,5-trihydroxybenzoateD-Glucose, 6-(3,4,5-trihydroxybenzoate)((2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl) 3,4,5-trihydroxybenzoateSCHEMBL3228891CHEMBL1221848DTXSID30927372
Minimized Energy
-2.27
Molecular Weight
332.070
Molecular Volume
238.04
Molecular Weight
332.26
Num Macro Chains
0
Molecular Formula
C13H16O10
Molecular Formula
C13H16O10
Molecular Formula
C13H16O10
Num Rotatable Bonds
7
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
23
Num Explicit Bonds
24
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
4
Molecular Polar Sasa
304.063
Num Bridge Head Atoms
0
Num Chain Assemblies
8
Num Meso Stereo Atoms
0
Molecular Solubility
-0.293
Admet Ext Hepatotoxic
-8.31835
Admet Unknown Alog P98
0
Molecular Surface Area
305.84
Num Explicit Hydrogens
0
Num H Donors Lipinski
7
Num Pseudo Stereo Atoms
0
Admet Absorption Level
3
Admet Solubility Level
4
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
10
Molecular Polar Surface Area
177.14
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.639
Admet Ext Ppb Applicability#Md
13.5886
Fda Maximum Daily Dose (Fdamdd)
0.001
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
19.2427
Admet Ext Ppb Applicability#Mdpvalue
0.000615
Molecular Fractional Polar Surface Area
0.579
Admet Ext Hepatotoxic Applicability#Md
11.1651
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.003618
Quantitative Estimate Of Drug Likeness（Qed）
0.210