ITCMDBv1
IngredientID 12424

Glucogallin

C13H16O10

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Herb: 12Ingredient: 1Target: 3Links: 15
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
12424
Core Entity Id
16980
Source Entity Count
1
Preferred Name
Glucogallin
Name En
Pubchem Id
124021
Smiles Canonical
C1=C(C=C(C(=C1O)O)O)C(=O)OC2C(C(C(C(O2)CO)O)O)O
Molecular Formula
C13H16O10
Molecular Weight
332.2610
Inchikey
GDVRUDXLQBVIKP-HQHREHCSSA-N
Inchi
InChI=1S/C13H16O10/c1-21-12-9(18)8(17)10(19)13(23-12)22-11(20)4-2-5(14)7(16)6(15)3-4/h2-3,8-10,12-19H,1H3/t8-,9-,10+,12-,13?/m0/s1
Isomeric Smiles
C1=C(C=C(C(=C1O)O)O)C(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
Cas Id
554-37-0
Ob Score
17.8900
Mol Logp
-1.6283
Num H Donors
6
Num H Acceptors
10
Num Rotatable Bonds
3
Drug Likeness
0.2360
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
1-Galloyl-Glucose
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
1-O-Galloyl-Glucose
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Beta-Glucogallin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Glucogallin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
1-Galloyl-Glucose
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
1-Galloyl-glucose
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
1-O-Galloyl-Glucose
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
1-O-Galloyl-glucose
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
1-galloyl-glucose
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
1-galloyl-glucose
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1-galloyl-glucose
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
1-o-galloyl-glucose
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1-o-galloylglucose
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
1-o-galloylglucose
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
3,4,5-trihydroxybenzoic acid; beta-d-glucopyranosyl ester
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
3,4,5-trihydroxybenzoic acid; beta-d-glucopyranosyl ester
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3,4,5-trihydroxybenzoic acid; beta-d-glucopyranosyl ester
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Beta-Glucogallin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Beta-glucogallin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Beta-glucogallin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Glucogallin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Glucogallin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Glucogallin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
beta-Glucogallin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
beta-Glucogallin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
glucogallin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
glucogallin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
诃子
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HE ZI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Medicine Terminalia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(3R,4S,5S,6S)-3,4,5-TRIHYDROXY-6-METHOXYOXAN-2-YL 3,4,5-TRIHYDROXYBENZOATE
Role
alias
Source
SymMap_v2
Preferred
No
Name
(3R,4S,5S,6S)-3,4,5-TRIHYDROXY-6-METHOXYOXAN-2-YL 3,4,5-TRIHYDROXYBENZOATE
Role
alias
Source
TCMBank
Preferred
No
Name
(3r,4s,5s,6s)-3,4,5-trihydroxy-6-methoxytetrahydro-2h-pyran-2-yl 3,4,5-trihydroxybenzoate(non-preferred name)
Role
alias
Source
TCMBank
Preferred
No
Name
(3r,4s,5s,6s)-3,4,5-trihydroxy-6-methoxytetrahydro-2h-pyran-2-yl 3,4,5-trihydroxybenzoate(non-preferred name)
Role
alias
Source
SymMap_v2
Preferred
No
Name
.beta.-D-Glucogallin
Role
alias
Source
itcmdb_public
Preferred
No
Name
.beta.-D-Glucogallin
Role
alias
Source
HERB_v2
Preferred
No
Name
.beta.-D-Glucogallin
Role
alias
Source
TCMBank
Preferred
No
Name
.beta.-D-Glucose, 1-gallate
Role
alias
Source
TCMBank
Preferred
No
Name
.beta.-Glucogallin
Role
alias
Source
TCMBank
Preferred
No
Name
.beta.-Glucogallin
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-Galloyl-beta-glucose
Role
alias
Source
HERB_v2
Preferred
No
Name
1-Galloyl-beta-glucose
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-Galloyl-beta-glucose
Role
alias
Source
TCMBank
Preferred
No
Name
1-Galloyl-glucose
Role
alias
Source
TCMBank
Preferred
No
Name
1-O-(3,4,5-trihydroxybenzoyl)-beta-D-glucopyranose
Role
alias
Source
TCMBank
Preferred
No
Name
1-O-Galloyl-.beta.-D-glucose
Role
alias
Source
TCMBank
Preferred
No
Name
1-O-Galloyl-beta-D-glucose
Role
alias
Source
HERB_v2
Preferred
No
Name
1-O-Galloyl-beta-D-glucose
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-O-Galloylglucose
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-O-Galloylglucose
Role
alias
Source
SymMap_v2
Preferred
No
Name
1-O-Galloylglucose
Role
alias
Source
HERB_v2
Preferred
No
Name
1-O-Galloylglucose
Role
alias
Source
TCMBank
Preferred
No
Name
1-galloyl-beta-D-glucose
Role
alias
Source
TCMBank
Preferred
No
Name
13405-60-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
13405-60-2
Role
alias
Source
HERB_v2
Preferred
No
Name
13405-60-2
Role
alias
Source
TCMBank
Preferred
No
Name
3,4,5-trihydroxybenzoic acid [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl] ester
Role
alias
Source
TCMBank
Preferred
No
Name
3,4,5-trihydroxybenzoic acid [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl] ester
Role
alias
Source
TCMBank
Preferred
No
Name
554-37-0
Role
alias
Source
TCMBank
Preferred
No
Name
554-37-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
554-37-0
Role
alias
Source
HERB_v2
Preferred
No
Name
58511-73-2
Role
alias
Source
SymMap_v2
Preferred
No
Name
58511-73-2
Role
alias
Source
HERB_v2
Preferred
No
Name
58511-73-2
Role
alias
Source
TCMBank
Preferred
No
Name
58511-73-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1L3YCG
Role
alias
Source
SymMap_v2
Preferred
No
Name
AC1L3YCG
Role
alias
Source
TCMBank
Preferred
No
Name
AC1Q61WS
Role
alias
Source
SymMap_v2
Preferred
No
Name
AC1Q61WS
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS085620
Role
alias
Source
TCMBank
Preferred
No
Name
C01158
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:15834
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:15834
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:15834
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:228307
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:228307
Role
alias
Source
itcmdb_public
Preferred
No
Name
D-Glucose, 1-(3,4,5-trihydroxybenzoate)
Role
alias
Source
HERB_v2
Preferred
No
Name
D-Glucose, 1-(3,4,5-trihydroxybenzoate)
Role
alias
Source
TCMBank
Preferred
No
Name
D-Glucose, 1-(3,4,5-trihydroxybenzoate)
Role
alias
Source
itcmdb_public
Preferred
No
Name
D-Glucose, 1-(3,4,5-trihydroxybenzoate)
Role
alias
Source
SymMap_v2
Preferred
No
Name
DTXSID901029515
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID901029515
Role
alias
Source
itcmdb_public
Preferred
No
Name
Glucogallin
Role
alias
Source
HERB_v2
Preferred
No
Name
Glucogallin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Glucopyranose, 1-gallate, .beta.-D-
Role
alias
Source
TCMBank
Preferred
No
Name
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 3,4,5-trihydroxybenzoate
Role
alias
Source
TCMBank
Preferred
No
Name
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] 3,4,5-trihydroxybenzoate
Role
alias
Source
TCMBank
Preferred
No
Name
[(3R,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl] 3,4,5-trihydroxybenzoate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(3R,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl] 3,4,5-trihydroxybenzoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
b-glucogallin
Role
alias
Source
itcmdb_public
Preferred
No
Name
b-glucogallin
Role
alias
Source
HERB_v2
Preferred
No
Name
beta-D-Glucopyranose, 1-(3,4,5-trihydroxybenzoate)
Role
alias
Source
TCMBank
Preferred
No
Name
beta-Glucogallin
Role
alias
Source
HERB_v2
Preferred
No
Name
galloyl glucose
Role
alias
Source
itcmdb_public
Preferred
No
Name
galloyl glucose
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

1-Galloyl-Glucose1-O-Galloyl-GlucoseBeta-Glucogallin1-o-galloylglucose3,4,5-trihydroxybenzoic acid; beta-d-glucopyranosyl ester诃子HE ZIMedicine Terminalia(3R,4S,5S,6S)-3,4,5-TRIHYDROXY-6-METHOXYOXAN-2-YL 3,4,5-TRIHYDROXYBENZOATE(3r,4s,5s,6s)-3,4,5-trihydroxy-6-methoxytetrahydro-2h-pyran-2-yl 3,4,5-trihydroxybenzoate(non-preferred name).beta.-D-Glucogallin.beta.-D-Glucose, 1-gallate.beta.-Glucogallin1-Galloyl-beta-glucose1-O-(3,4,5-trihydroxybenzoyl)-beta-D-glucopyranose1-O-Galloyl-.beta.-D-glucose1-O-Galloyl-beta-D-glucose1-galloyl-beta-D-glucose13405-60-23,4,5-trihydroxybenzoic acid [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl] ester3,4,5-trihydroxybenzoic acid [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl] ester554-37-058511-73-2AC1L3YCGAC1Q61WSAIDS085620C01158CHEBI:15834CHEBI:228307D-Glucose, 1-(3,4,5-trihydroxybenzoate)DTXSID901029515Glucopyranose, 1-gallate, .beta.-D-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 3,4,5-trihydroxybenzoate[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] 3,4,5-trihydroxybenzoate[(3R,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl] 3,4,5-trihydroxybenzoateb-glucogallinbeta-D-Glucopyranose, 1-(3,4,5-trihydroxybenzoate)galloyl glucose

Cross References

Trusted external identifiers retained for this final record.

Cas
554-37-0
Herb
HBIN002548HBIN002909HBIN002910HBIN007289HBIN018130HBIN028023
Npass
NPC108455NPC2458NPC306029
Tcmid
2396630999325968107
Tcmsp
MOL006829MOL006832MOL009142
Sym Map
SMIT00251SMIT08387SMIT15445SMIT19194SMIT20266
Tcm Id
39718308
Pub Chem
124021124375462812271308210
Tcmbank
TCMBANKIN001150TCMBANKIN002676TCMBANKIN018122TCMBANKIN036379TCMBANKIN037077TCMBANKIN061906
Etcm Ingredient
1-Galloyl-glucose1-O-Galloyl-glucose1-O-galloylglucosebeta-Glucogallinglucogallin
Itcmdb Generated
ITX-INGREDIENT-04E1545643DBITX-INGREDIENT-10BE1C8DE394ITX-INGREDIENT-1C2C97DA0CAFITX-INGREDIENT-2331B3BFBF77ITX-INGREDIENT-8A38E95A8568ITX-INGREDIENT-BE91A40DB348ITX-INGREDIENT-D8F9AA18B1C1

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C13H16O10/c1-21-12-9(18)8(17)10(19)13(23-12)22-11(20)4-2-5(14)7(16)6(15)3-4/h2-3,8-10,12-19H,1H3/t8-,9-,10+,12-,13?/m0/s1InChI=1S/C13H16O10/c14-3-7-9(18)10(19)11(20)13(22-7)23-12(21)4-1-5(15)8(17)6(16)2-4/h1-2,7,9-11,13-20H,3H2/t7-,9-,10+,11-,13+/m1/s1
Mol Wt
332.261
Smiles
C1=C(C=C(C(=C1O)O)O)C(=O)OC2C(C(C(C(O2)CO)O)O)OCOC1C(C(C(C(O1)OC(=O)C2=CC(=C(C(=C2)O)O)O)O)O)O
Mol Log P
-1.6283-2.2399
Version
v1,v2v2
In Ch Ikey
GDVRUDXLQBVIKP-HQHREHCSSA-NKGHSLXLLBHRMML-PHSPRSPYSA-N
Ob Score
17.8917.8903979117.8903983.1468353.1468352043.147
Suppress
0
Tcm Name
诃子
Tcm Name2
HE ZI
Mol2 Path
/TCM_database/2007_3d_all/08108.mol2
Reference
6, 660, 3094, 4695
Num Hdonors
67
Tcm Name En
Medicine Terminalia
Drug Likeness
0.2360.279
Num Hacceptors
10
Isomeric Smiles
C1=C(C=C(C(=C1O)O)O)C(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)OCO[C@@H]1[C@H]([C@@H]([C@H](C(O1)OC(=O)C2=CC(=C(C(=C2)O)O)O)O)O)O
Molecule Weight
332.29
Canonical Smiles
C1=C(C=C(C(=C1O)O)O)C(=O)OC2C(C(C(C(O2)CO)O)O)OCOC1C(C(C(C(O1)OC(=O)C2=CC(=C(C(=C2)O)O)O)O)O)O
Herb Alias Names
beta-Glucogallin13405-60-21-O-Galloyl-beta-D-glucose1-Galloyl-beta-glucosegalloyl glucose554-37-0.beta.-Glucogallinb-glucogallin.beta.-D-GlucogallinCHEBI:15834
Molecular Weight
332.070
Molecular Weight
332.26332.26 g/mol
Molecule Formula
C13H16O10
Molecular Formula
C13H16O10
Molecular Formula
C13H16O10
Molecular Formula
C13H16O10
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.0020.0030.006
Quantitative Estimate Of Drug Likeness（Qed）
0.2360.279