IngredientID 19643

Gallic acid-3-o-(6'-o-galloyl)glucoside

C20H20O14

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Herb: 12Ingredient: 1Links: 12

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 19643
Core Entity Id: 25017
Source Entity Count: 1
Preferred Name: Gallic acid-3-o-(6'-o-galloyl)glucoside
Name En
Pubchem Id: 11972353
Smiles Canonical: C1=C(C=C(C(=C1O)O)O)C(=O)OCC2C(C(C(C(O2)OC3=CC(=CC(=C3O)O)C(=O)O)O)O)O
Molecular Formula: C20H20O14
Molecular Weight: 484.3660
Inchikey: NRQUZRZEYPSZEY-WRMYNCHHSA-N
Inchi: InChI=1S/C20H20O14/c21-8-2-7(3-9(22)13(8)24)19(31)32-5-12-15(26)16(27)17(28)20(34-12)33-11-4-6(18(29)30)1-10(23)14(11)25/h1-4,12,15-17,20-28H,5H2,(H,29,30)/t12-,15-,16+,17-,20-/m1/s1
Isomeric Smiles: C1=C(C=C(C(=C1O)O)O)C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=CC(=C3O)O)C(=O)O)O)O)O
Cas Id
Ob Score
Mol Logp: -1.0438
Num H Donors: 9
Num H Acceptors: 13
Num Rotatable Bonds: 6
Drug Likeness: 0.1760
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Gallic Acid-3-O-(6'-O-Galloyl)-Glucoside

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Gallic acid-3-O-(6'-O-galloyl)glucoside

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Gallic acid-3-O-(6'-O-galloyl)glucoside

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Gallic acid-3-o-(6'-o-galloyl)glucoside

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Gallic acid-3-o-(6'-o-galloyl)glucoside

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

掌叶大黄

Role

TCM_name

Source

TCMBank

Preferred

Name

ZHANG YE DA HUANG

Role

TCM_name2

Source

TCMBank

Preferred

Name

Sorrel Rhubarb

Role

TCM_name_en

Source

TCMBank

Preferred

Name

3,4-Dihydroxy-5-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(((3,4,5-trihydroxybenzoyl)oxy)methyl)tetrahydro-2H-pyran-2-yl)oxy)benzoic acid

Role

alias

Source

itcmdb_public

Preferred

Name

3,4-Dihydroxy-5-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(((3,4,5-trihydroxybenzoyl)oxy)methyl)tetrahydro-2H-pyran-2-yl)oxy)benzoic acid

Role

alias

Source

HERB_v2

Preferred

Name

3,4-dihydroxy-5-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-((3,4,5-trihydroxybenzoyl)oxymethyl)oxan-2-yl)oxybenzoic acid

Role

alias

Source

HERB_v2

Preferred

Name

3,4-dihydroxy-5-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-((3,4,5-trihydroxybenzoyl)oxymethyl)oxan-2-yl)oxybenzoic acid

Role

alias

Source

itcmdb_public

Preferred

Name

87087-61-4

Role

alias

Source

itcmdb_public

Preferred

Name

87087-61-4

Role

alias

Source

HERB_v2

Preferred

Name

AKOS040736999

Role

alias

Source

HERB_v2

Preferred

Name

AKOS040736999

Role

alias

Source

itcmdb_public

Preferred

Name

Compound NP-024744

Role

alias

Source

itcmdb_public

Preferred

Name

Compound NP-024744

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID301228212

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID301228212

Role

alias

Source

HERB_v2

Preferred

Name

Gallic acid 3-O-(6'-O-galloyl)-beta-D-glucopyranoside

Role

alias

Source

itcmdb_public

Preferred

Name

Gallic acid 3-O-(6'-O-galloyl)-beta-D-glucopyranoside

Role

alias

Source

HERB_v2

Preferred

Name

Gallic acid 3-O-(6a(2)-O-galloyl)-I(2)-D-glucopyranoside

Role

alias

Source

itcmdb_public

Preferred

Name

Gallic acid 3-O-(6a(2)-O-galloyl)-I(2)-D-glucopyranoside

Role

alias

Source

HERB_v2

Preferred

Name

Gallic acid 3-o -(6-galloylglucoside)

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

gallic acid 3- o -(6-galloylglucoside)

Role

preferred

Source

TCMBank

Preferred

Yes

Name

3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-2-yl]oxybenzoic acid

Role

alias

Source

TCMBank

Preferred

Name

3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]tetrahydropyran-2-yl]oxy-benzoic acid

Role

alias

Source

TCMBank

Preferred

Name

3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(3,4,5-trihydroxyphenyl)carbonyloxymethyl]oxan-2-yl]oxy-benzoic acid

Role

alias

Source

TCMBank

Preferred

Name

3,4-dihydroxy-5-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[oxo-(3,4,5-trihydroxyphenyl)methoxy]methyl]-2-tetrahydropyranyl]oxy]benzoic acid

Role

alias

Source

TCMBank

Preferred

Name

Gallic acid 3-O-(6-galloylglucoside)

Role

alias

Source

itcmdb_public

Preferred

Aliases

Additional names normalized into the restored final schema.

Gallic Acid-3-O-(6'-O-Galloyl)-Glucoside掌叶大黄ZHANG YE DA HUANGSorrel Rhubarb3,4-Dihydroxy-5-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(((3,4,5-trihydroxybenzoyl)oxy)methyl)tetrahydro-2H-pyran-2-yl)oxy)benzoic acid3,4-dihydroxy-5-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-((3,4,5-trihydroxybenzoyl)oxymethyl)oxan-2-yl)oxybenzoic acid87087-61-4AKOS040736999Compound NP-024744DTXSID301228212Gallic acid 3-O-(6'-O-galloyl)-beta-D-glucopyranosideGallic acid 3-O-(6a(2)-O-galloyl)-I(2)-D-glucopyranosideGallic acid 3-o -(6-galloylglucoside)gallic acid 3- o -(6-galloylglucoside)3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-2-yl]oxybenzoic acid3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]tetrahydropyran-2-yl]oxy-benzoic acid3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(3,4,5-trihydroxyphenyl)carbonyloxymethyl]oxan-2-yl]oxy-benzoic acid3,4-dihydroxy-5-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[oxo-(3,4,5-trihydroxyphenyl)methoxy]methyl]-2-tetrahydropyranyl]oxy]benzoic acidGallic acid 3-O-(6-galloylglucoside)

Cross References

Trusted external identifiers retained for this final record.

Cas

87087-61-4

Herb

HBIN027034HBIN027033HBIN027035

Tcmid

309958095

Tcmsp

MOL000554MOL006789

Sym Map

SMIT01212SMIT08353SMIT15442

Tcm Id

4215

Pub Chem

1197235373157749

Tcmbank

TCMBANKIN041049TCMBANKIN003807TCMBANKIN058071

Etcm Ingredient

Gallic acid-3-O-(6'-O-galloyl)glucoside

Itcmdb Generated

ITX-INGREDIENT-F2C7E71A4200ITX-INGREDIENT-FE0D2FBEFBC7

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C20H20O14/c21-8-2-7(3-9(22)13(8)24)19(31)32-5-12-15(26)16(27)17(28)20(34-12)33-11-4-6(18(29)30)1-10(23)14(11)25/h1-4,12,15-17,20-28H,5H2,(H,29,30)/t12-,15-,16+,17-,20-/m1/s1

Mol Wt

484.3660000000002

Smiles

C1=C(C=C(C(=C1O)O)O)C(=O)OCC2C(C(C(C(O2)OC3=CC(=CC(=C3O)O)C(=O)O)O)O)O

Mol Log P

-1.0438

Version

v1,v2

In Ch Ikey

NRQUZRZEYPSZEY-WRMYNCHHSA-N

Ob Score

2.81298878;30.2503218730.25032187

Suppress

Tcm Name

掌叶大黄

Tcm Name2

ZHANG YE DA HUANG

Mol2 Path

/TCM_database/2007_3d_all/08096.mol2

Reference

2, 660, 3094

Num Hdonors

Tcm Name En

Sorrel Rhubarb

Drug Likeness

0.176

Num Hacceptors

Isomeric Smiles

C1=C(C=C(C(=C1O)O)O)C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=CC(=C3O)O)C(=O)O)O)O)O

Molecule Weight

484.4

Canonical Smiles

C1=C(C=C(C(=C1O)O)O)C(=O)OCC2C(C(C(C(O2)OC3=CC(=CC(=C3O)O)C(=O)O)O)O)O

Herb Alias Names

87087-61-43,4-dihydroxy-5-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-((3,4,5-trihydroxybenzoyl)oxymethyl)oxan-2-yl)oxybenzoic acid3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-2-yl]oxybenzoic acidCompound NP-024744Gallic acid 3-O-(6'-O-galloyl)-beta-D-glucopyranosideDTXSID301228212AKOS040736999Gallic acid 3-O-(6a(2)-O-galloyl)-I(2)-D-glucopyranoside3,4-Dihydroxy-5-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(((3,4,5-trihydroxybenzoyl)oxy)methyl)tetrahydro-2H-pyran-2-yl)oxy)benzoic acid

Molecular Weight

484.090

Molecular Weight

484.36

Molecule Formula

C20H20O14

Molecular Formula

C20H20O14

Molecular Formula

C20H20O14

Molecular Formula

C20H20O14

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.002

Quantitative Estimate Of Drug Likeness（Qed）

0.176