ITCMDBv1
IngredientID 37857

1,2,3,4-tetragalloyl-alpha-d-glucose

C34H28O22

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Herb: 1Ingredient: 1Links: 1
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
37857
Core Entity Id
59752
Source Entity Count
1
Preferred Name
1,2,3,4-tetragalloyl-alpha-d-glucose
Name En
Pubchem Id
442692
Smiles Canonical
C1=C(C=C(C(=C1O)O)O)C(=O)OC2C(OC(C(C2OC(=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)CO
Molecular Formula
C34H28O22
Molecular Weight
788.5760
Inchikey
XFLTYUCKJRFDOU-UEKZKNBCSA-N
Inchi
InChI=1S/C34H28O22/c35-9-22-27(53-30(48)10-1-14(36)23(44)15(37)2-10)28(54-31(49)11-3-16(38)24(45)17(39)4-11)29(55-32(50)12-5-18(40)25(46)19(41)6-12)34(52-22)56-33(51)13-7-20(42)26(47)21(43)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)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2OC(=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)CO
Cas Id
Ob Score
Mol Logp
0.7046
Num H Donors
13
Num H Acceptors
22
Num Rotatable Bonds
9
Drug Likeness
0.0630
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
1,2,3,4-tetragalloyl-alpha-d-glucose
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
1,2,3,4-tetragalloyl-alpha-d-glucose
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1,2,3,4-tetragalloyl-alpha-d-glucose
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
1,2,3,4-tetragalloyl-α-d-glucose
Role
alias
Source
TCMBank
Preferred
No
Name
1,2,3,4-tetrakis-O-(3,4,5-trihydroxybenzoyl)-alpha-D-glucopyranose
Role
alias
Source
HERB_v2
Preferred
No
Name
1,2,3,4-tetrakis-O-(3,4,5-trihydroxybenzoyl)-alpha-D-glucopyranose
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,2,3,4-tetrakis-O-galloyl-alpha-D-glucose
Role
alias
Source
HERB_v2
Preferred
No
Name
1,2,3,4-tetrakis-O-galloyl-alpha-D-glucose
Role
alias
Source
itcmdb_public
Preferred
No
Name
132023-50-8
Role
alias
Source
HERB_v2
Preferred
No
Name
132023-50-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:479
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:479
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL206385
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL206385
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID20331909
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID20331909
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27105302
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27105302
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL5666238
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL5666238
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

1,2,3,4-tetragalloyl-α-d-glucose1,2,3,4-tetrakis-O-(3,4,5-trihydroxybenzoyl)-alpha-D-glucopyranose1,2,3,4-tetrakis-O-galloyl-alpha-D-glucose132023-50-8CHEBI:479CHEMBL206385DTXSID20331909Q27105302SCHEMBL5666238

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN000586
Tcmid
2103632016
Pub Chem
442692
Tcmbank
TCMBANKIN041602

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C34H28O22/c35-9-22-27(53-30(48)10-1-14(36)23(44)15(37)2-10)28(54-31(49)11-3-16(38)24(45)17(39)4-11)29(55-32(50)12-5-18(40)25(46)19(41)6-12)34(52-22)56-33(51)13-7-20(42)26(47)21(43)8-13/h1-8,22,27-29,34-47H,9H2/t22-,27-,28+,29-,34-/m1/s1
Mol Wt
788.5760000000005
Smiles
C1=C(C=C(C(=C1O)O)O)C(=O)OC2C(OC(C(C2OC(=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)CO
Mol Log P
0.7046000000000014
In Ch Ikey
XFLTYUCKJRFDOU-UEKZKNBCSA-N
Mol2 Path
/TCM_database/2003_3d_all/8281.mol2
Reference
658
Num Hdonors
13
Drug Likeness
0.063
Num Hacceptors
22
Isomeric Smiles
C1=C(C=C(C(=C1O)O)O)C(=O)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2OC(=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)CO
Canonical Smiles
C1=C(C=C(C(=C1O)O)O)C(=O)OC2C(OC(C(C2OC(=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)CO
Herb Alias Names
CHEBI:479132023-50-81,2,3,4-tetrakis-O-galloyl-alpha-D-glucose1,2,3,4-tetrakis-O-(3,4,5-trihydroxybenzoyl)-alpha-D-glucopyranoseCHEMBL206385SCHEMBL5666238DTXSID20331909Q27105302
Molecular Weight
788.6 g/mol
Molecular Formula
C34H28O22
Molecular Formula
C34H28O22
Num Rotatable Bonds
9