IngredientID 37867

1,2,3,6-tetragalloylglucose

C34H28O22

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Herb: 12Ingredient: 1Links: 12

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 37867
Core Entity Id: 59850
Source Entity Count: 1
Preferred Name: 1,2,3,6-tetragalloylglucose
Name En
Pubchem Id: 5153644
Smiles Canonical: C1=C(C=C(C(=C1O)O)O)C(=O)OCC2C(C(C(C(O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)O
Molecular Formula: C34H28O22
Molecular Weight: 788.5760
Inchikey: RATQVALKDAUZBW-UHFFFAOYSA-N
Inchi: InChI=1S/C34H28O22/c35-14-1-10(2-15(36)23(14)43)30(48)52-9-22-27(47)28(54-31(49)11-3-16(37)24(44)17(38)4-11)29(55-32(50)12-5-18(39)25(45)19(40)6-12)34(53-22)56-33(51)13-7-20(41)26(46)21(42)8-13/h1-8,22,27-29,34-47H,9H2/t22-,27-,28+,29-,34+/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)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)O
Cas Id: 79886-50-3
Ob Score: 3.0137
Mol Logp: 0.7046
Num H Donors: 13
Num H Acceptors: 22
Num Rotatable Bonds: 9
Drug Likeness: 0.0630
Polar Surface Area: 377.0000
Molecular Volume
Alogp

Names

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

Name

1,2,3,6-Tetra-O-Galloyl-Beta-D-Glucopyranoside

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

1,2,3,6-Tetra-O-Galloylglucose

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

1,2,3,6-Tetragalloylglucose

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

1,2,3,6-Tetragalloylglucose

Role

preferred

Source

TCMBank

Preferred

Yes

Name

1,2,3,6-Tetragalloylglucose

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

1,2,3,6-tetra-O-galloylglucose

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

1,2,3,6-tetra-O-galloylglucose

Role

preferred

Source

TCMBank

Preferred

Yes

Name

1,2,3,6-tetra-o-galloyl-beta-d-glucopyranoside

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

1,2,3,6-tetra-o-galloyl-beta-d-glucopyranoside

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

1,2,3,6-tetra-o-galloylglucose

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

1,2,3,6-tetra-o-galloylglucose

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

1,2,3,6-tetragalloylglucose

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

1,2,3,6-tetragalloylglucose

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

1,2,3,6-Tetra-O-galloyl-B-D-glucose

Role

alias

Source

TCMBank

Preferred

Name

1,2,3,6-Tetra-O-galloyl-beta-D-glucose

Role

alias

Source

itcmdb_public

Preferred

Name

1,2,3,6-Tetra-O-galloyl-beta-D-glucose

Role

alias

Source

TCMBank

Preferred

Name

1,2,3,6-Tetra-O-galloyl-beta-D-glucose

Role

alias

Source

HERB_v2

Preferred

Name

1,2,3,6-Tetrakis-O-galloyl-beta-D-glucose

Role

alias

Source

itcmdb_public

Preferred

Name

1,2,3,6-Tetrakis-O-galloyl-beta-D-glucose

Role

alias

Source

TCMBank

Preferred

Name

1,2,3,6-Tetrakis-O-galloyl-beta-D-glucose

Role

alias

Source

HERB_v2

Preferred

Name

1,2,3,6-Tgg

Role

alias

Source

TCMBank

Preferred

Name

1,2,3,6-tetra-O-galloyl-β-D-glucopyranose

Role

alias

Source

TCMBank

Preferred

Name

1,2,3,6-tetra-O-galloyl-β-D-glucose

Role

alias

Source

HERB_v2

Preferred

Name

1,2,3,6-tetra-O-galloyl-β-D-glucose

Role

alias

Source

TCMBank

Preferred

Name

1,2,3,6-tetra-O-galloyl-β-D-glucose

Role

alias

Source

itcmdb_public

Preferred

Name

1,2,3,6-tetra-o-galloyl-beta-d-glucopyranoside

Role

alias

Source

TCMBank

Preferred

Name

1,2,3,6-tetragalloylglucose

Role

alias

Source

TCMBank

Preferred

Name

1,2,3,6-tetrakis-O-(3,4,5-trihydroxybenzoyl)-beta-D-glucopyranose

Role

alias

Source

TCMBank

Preferred

Name

3,4,5-trihydroxybenzoic acid [(2S,3R,4S,5R,6R)-5-hydroxy-2,3-bis[(3,4,5-trihydroxybenzoyl)oxy]-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]tetrahydropyran-4-yl] ester

Role

alias

Source

TCMBank

Preferred

Name

3,4,5-trihydroxybenzoic acid [(2S,3R,4S,5R,6R)-5-hydroxy-2,3-bis[oxo-(3,4,5-trihydroxyphenyl)methoxy]-6-[[oxo-(3,4,5-trihydroxyphenyl)methoxy]methyl]-4-tetrahydropyranyl] ester

Role

alias

Source

TCMBank

Preferred

Name

4648S0G699

Role

alias

Source

HERB_v2

Preferred

Name

4648S0G699

Role

alias

Source

itcmdb_public

Preferred

Name

79886-50-3

Role

alias

Source

HERB_v2

Preferred

Name

79886-50-3

Role

alias

Source

TCMBank

Preferred

Name

79886-50-3

Role

alias

Source

itcmdb_public

Preferred

Name

ACon1_000379

Role

alias

Source

TCMBank

Preferred

Name

AIDS-070890

Role

alias

Source

TCMBank

Preferred

Name

BDBM428875

Role

alias

Source

HERB_v2

Preferred

Name

BDBM428875

Role

alias

Source

itcmdb_public

Preferred

Name

C04516

Role

alias

Source

TCMBank

Preferred

Name

CHEBI:17527

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:17527

Role

alias

Source

TCMBank

Preferred

Name

CHEBI:17527

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL449947

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL449947

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL5277868

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL5277868

Role

alias

Source

itcmdb_public

Preferred

Name

MEGxp0_001175

Role

alias

Source

TCMBank

Preferred

Name

NP-003686

Role

alias

Source

HERB_v2

Preferred

Name

NP-003686

Role

alias

Source

itcmdb_public

Preferred

Name

TeGG

Role

alias

Source

HERB_v2

Preferred

Name

TeGG

Role

alias

Source

itcmdb_public

Preferred

Name

[(2R,3R,4S,5R,6S)-3-hydroxy-4,5,6-tris[(3,4,5-trihydroxybenzoyl)oxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate

Role

alias

Source

HERB_v2

Preferred

Name

[(2R,3R,4S,5R,6S)-3-hydroxy-4,5,6-tris[(3,4,5-trihydroxybenzoyl)oxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate

Role

alias

Source

itcmdb_public

Preferred

Name

[(2S,3R,4S,5R,6R)-5-hydroxy-2,3-bis[(3,4,5-trihydroxybenzoyl)oxy]-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-4-yl] 3,4,5-trihydroxybenzoate

Role

alias

Source

TCMBank

Preferred

Name

[(2S,3R,4S,5R,6R)-5-hydroxy-2,3-bis[(3,4,5-trihydroxybenzoyl)oxy]-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]tetrahydropyran-4-yl] 3,4,5-trihydroxybenzoate

Role

alias

Source

TCMBank

Preferred

Name

[(2S,3R,4S,5R,6R)-5-hydroxy-2,3-bis[(3,4,5-trihydroxyphenyl)carbonyloxy]-6-[(3,4,5-trihydroxyphenyl)carbonyloxymethyl]oxan-4-yl] 3,4,5-trihydroxybenzoate

Role

alias

Source

TCMBank

Preferred

Name

beta-D-Glucopyranose, 1,2,3,6-tetrakis(3,4,5-trihydroxybenzoate)

Role

alias

Source

TCMBank

Preferred

Name

med.21724, Compound 2

Role

alias

Source

HERB_v2

Preferred

Name

med.21724, Compound 2

Role

alias

Source

itcmdb_public

Preferred

Aliases

Additional names normalized into the restored final schema.

1,2,3,6-Tetra-O-Galloyl-Beta-D-Glucopyranoside1,2,3,6-Tetra-O-Galloylglucose1,2,3,6-Tetra-O-galloyl-B-D-glucose1,2,3,6-Tetra-O-galloyl-beta-D-glucose1,2,3,6-Tetrakis-O-galloyl-beta-D-glucose1,2,3,6-Tgg1,2,3,6-tetra-O-galloyl-β-D-glucopyranose1,2,3,6-tetra-O-galloyl-β-D-glucose1,2,3,6-tetrakis-O-(3,4,5-trihydroxybenzoyl)-beta-D-glucopyranose3,4,5-trihydroxybenzoic acid [(2S,3R,4S,5R,6R)-5-hydroxy-2,3-bis[(3,4,5-trihydroxybenzoyl)oxy]-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]tetrahydropyran-4-yl] ester3,4,5-trihydroxybenzoic acid [(2S,3R,4S,5R,6R)-5-hydroxy-2,3-bis[oxo-(3,4,5-trihydroxyphenyl)methoxy]-6-[[oxo-(3,4,5-trihydroxyphenyl)methoxy]methyl]-4-tetrahydropyranyl] ester4648S0G69979886-50-3ACon1_000379AIDS-070890BDBM428875C04516CHEBI:17527CHEMBL449947CHEMBL5277868MEGxp0_001175NP-003686TeGG[(2R,3R,4S,5R,6S)-3-hydroxy-4,5,6-tris[(3,4,5-trihydroxybenzoyl)oxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate[(2S,3R,4S,5R,6R)-5-hydroxy-2,3-bis[(3,4,5-trihydroxybenzoyl)oxy]-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-4-yl] 3,4,5-trihydroxybenzoate[(2S,3R,4S,5R,6R)-5-hydroxy-2,3-bis[(3,4,5-trihydroxybenzoyl)oxy]-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]tetrahydropyran-4-yl] 3,4,5-trihydroxybenzoate[(2S,3R,4S,5R,6R)-5-hydroxy-2,3-bis[(3,4,5-trihydroxyphenyl)carbonyloxy]-6-[(3,4,5-trihydroxyphenyl)carbonyloxymethyl]oxan-4-yl] 3,4,5-trihydroxybenzoatebeta-D-Glucopyranose, 1,2,3,6-tetrakis(3,4,5-trihydroxybenzoate)med.21724, Compound 2

Cross References

Trusted external identifiers retained for this final record.

Cas

79886-50-3

Herb

HBIN000601HBIN000602HBIN000604HBIN000605HBIN000606HBIN000607

Npass

NPC172419

Tcmid

210372363532017347164064141443

Tcmsp

MOL001926MOL005468MOL009093

Sym Map

SMIT02519SMIT04268SMIT07220SMIT10274SMIT17891

Tcm Id

9660

Pub Chem

51536447317891066374

Tcmbank

TCMBANKIN004209TCMBANKIN058069

Etcm Ingredient

1,2,3,6-Tetragalloylglucose1,2,3,6-tetra-O-galloylglucose

Itcmdb Generated

ITX-INGREDIENT-4846861152BBITX-INGREDIENT-ACC5B7D3294FITX-INGREDIENT-ED3FE1B249FE

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C34H28O22/c35-14-1-10(2-15(36)23(14)43)30(48)52-9-22-27(47)28(54-31(49)11-3-16(37)24(44)17(38)4-11)29(55-32(50)12-5-18(39)25(45)19(40)6-12)34(53-22)56-33(51)13-7-20(41)26(46)21(42)8-13/h1-8,22,27-29,34-47H,9H2/t22-,27-,28+,29-,34+/m1/s1InChI=1S/C34H28O22/c35-14-1-10(2-15(36)23(14)43)30(48)52-9-22-27(47)28(54-31(49)11-3-16(37)24(44)17(38)4-11)29(55-32(50)12-5-18(39)25(45)19(40)6-12)34(53-22)56-33(51)13-7-20(41)26(46)21(42)8-13/h1-8,22,27-29,34-47H,9H2/t22-,27-,28-,29-,34+/m1/s1

Mol Wt

788.5760000000006

Cas Id

79886-50-3

Smiles

C1=C(C=C(C(=C1O)O)O)C(=O)OCC2C(C(C(C(O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)O

Mol Log P

0.704600000000001

Version

v1,v2

In Ch Ikey

RATQVALKDAUZBW-UGUGPVJNSA-NRATQVALKDAUZBW-XPMKZLBQSA-N

Ob Score

3.0137206923.0137213.014

Suppress

Num Hdonors

Drug Likeness

0.063

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)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)OC1=C(C=C(C(=C1O)O)O)C(=O)OC[C@@H]2[C@H]([C@H]([C@H]([C@@H](O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)O

Molecule Weight

788.62

Canonical Smiles

C1=C(C=C(C(=C1O)O)O)C(=O)OCC2C(C(C(C(O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)O

Herb Alias Names

79886-50-31,2,3,6-Tetrakis-O-galloyl-beta-D-glucoseCHEBI:17527NP-003686[(2R,3R,4S,5R,6S)-3-hydroxy-4,5,6-tris[(3,4,5-trihydroxybenzoyl)oxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate1,2,3,6-Tetra-O-galloyl-beta-D-glucoseCHEMBL4499474648S0G699TeGG

Molecular Weight

788.110

Molecular Weight

788.6 g/mol788.62

Molecular Formula

C34H28O22

Molecular Formula

C34H28O22

Molecular Formula

C34H28O22

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.005

Quantitative Estimate Of Drug Likeness（Qed）

0.031