ITCMDBv1
IngredientID 38210

1,3,4,6-tetra-o-galloyl-beta-d-glucose

C34H28O22

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Relationship Network

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Herb: 2Ingredient: 1Target: 3Links: 7
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
38210
Core Entity Id
62746
Source Entity Count
1
Preferred Name
1,3,4,6-tetra-o-galloyl-beta-d-glucose
Name En
Pubchem Id
471531
Smiles Canonical
O(C(=O)c1c([H])c(O[H])c(O[H])c(O[H])c1[H])[C@]2([H])O[C@]([H])(C([H])([H])OC(=O)c3c([H])c(O[H])c(O[H])c(O[H])c3[H])[C@@]([H])(OC(=O)c4c([H])c(O[H])c(O[H])c(O[H])c4[H])[C@]([H])(OC(=O)c5c([H])c(O[H])c( O[H])c(O[H])c5[H])[C@@]2([H])O[H]
Molecular Formula
C34H28O22
Molecular Weight
788.5760
Inchikey
NRQJFEDEWHTAPZ-UGUGPVJNSA-N
Inchi
InChI=1S/C34H28O22/c35-14-1-10(2-15(36)23(14)43)30(48)52-9-22-28(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)27(47)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)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O
Cas Id
Ob Score
3.0140
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
452.0000
Alogp
3.0000

Names

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

Name
1,3,4,6-tetra-O-galloyl-beta-D-glucose
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1,3,4,6-tetra-o-galloyl-beta-d-glucose
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
1,3,4,6-tetra-o-galloyl-beta-d-glucose
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
1,3,4,6-tetra-o-galloyl-beta-d-glucose
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
京大戟
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Euphorbia pekinensis Rupr
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
1,3,4,6-Tetra-O-galloyl glucose
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,3,4,6-Tetra-O-galloyl glucose
Role
alias
Source
HERB_v2
Preferred
No
Name
1,3,4,6-Tetra-O-galloyl-.beta.-D-glucopyranose
Role
alias
Source
HERB_v2
Preferred
No
Name
1,3,4,6-Tetra-O-galloyl-.beta.-D-glucopyranose
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,3,4,6-Tetragalloylglucose
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,3,4,6-Tetragalloylglucose
Role
alias
Source
HERB_v2
Preferred
No
Name
26922-99-6
Role
alias
Source
HERB_v2
Preferred
No
Name
26922-99-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040735162
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040735162
Role
alias
Source
itcmdb_public
Preferred
No
Name
BDBM50004197
Role
alias
Source
HERB_v2
Preferred
No
Name
BDBM50004197
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL3236509
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL3236509
Role
alias
Source
itcmdb_public
Preferred
No
Name
FS-8493
Role
alias
Source
HERB_v2
Preferred
No
Name
FS-8493
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL6764021
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL6764021
Role
alias
Source
itcmdb_public
Preferred
No
Name
3.泻下药(13-13)
Role
level1_name
Source
TCMBank
Preferred
No
Name
purgative medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
3.峻下逐水药(7-7)
Role
level2_name
Source
TCMBank
Preferred
No
Name
drastic (purgative) water-expelling medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

京大戟Euphorbia pekinensis Rupr1,3,4,6-Tetra-O-galloyl glucose1,3,4,6-Tetra-O-galloyl-.beta.-D-glucopyranose1,3,4,6-Tetragalloylglucose26922-99-6AKOS040735162BDBM50004197CHEMBL3236509FS-8493SCHEMBL67640213.泻下药(13-13)purgative medicinal3.峻下逐水药(7-7)drastic (purgative) water-expelling medicinal

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN001025
Tcmsp
MOL006318
Sym Map
SMIT07961
Pub Chem
471531
Tcmbank
TCMBANKIN017373
Etcm Ingredient
1,3,4,6-tetra-o-galloyl-beta-d-glucose
Itcmdb Generated
ITX-INGREDIENT-1A1C4E8A4B86ITX-INGREDIENT-A73C631D2DE7

Attributes

Merged source attributes and domain-specific metadata.

Alog P
3
In Ch I
InChI=1S/C34H28O22/c35-14-1-10(2-15(36)23(14)43)30(48)52-9-22-28(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)27(47)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
788.5760000000005
Smiles
O(C(=O)c1c([H])c(O[H])c(O[H])c(O[H])c1[H])[C@]2([H])O[C@]([H])(C([H])([H])OC(=O)c3c([H])c(O[H])c(O[H])c(O[H])c3[H])[C@@]([H])(OC(=O)c4c([H])c(O[H])c(O[H])c(O[H])c4[H])[C@]([H])(OC(=O)c5c([H])c(O[H])c( O[H])c(O[H])c5[H])[C@@]2([H])O[H]
37 Flag
37
C Count
34
Mol Log P
0.704600000000001
N Count
0
O Count
22
P Count
0
S Count
0
In Ch Ikey
NRQJFEDEWHTAPZ-UGUGPVJNSA-N
Ob Score
3.014
Tcm Name
京大戟
Mol2 Path
/TCM_database/3.泻下药(13-13)/3.峻下逐水药(7-7)/京大戟/structure/1,3,4,6-tetra-O-galloyl-beta-D-glucose.mol2
Num Hdonors
13
Tcm Name En
Euphorbia pekinensis Rupr
Level1 Name
3.泻下药(13-13)
Level2 Name
3.峻下逐水药(7-7)
Num H Donors
13
Drug Likeness
0.063
Num Hacceptors
22
Level1 Name En
purgative medicinal
Level2 Name En
drastic (purgative) water-expelling medicinal
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)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O
Num H Acceptors
22
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)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O
Herb Alias Names
26922-99-61,3,4,6-TetragalloylglucoseCHEMBL32365091,3,4,6-Tetra-O-galloyl glucoseSCHEMBL6764021BDBM50004197AKOS040735162FS-84931,3,4,6-Tetra-O-galloyl-.beta.-D-glucopyranose
Molecular Weight
788.110
Molecular Volume
452
Molecular Weight
789
Molecular Formula
C34H28O22
Molecular Formula
C34H28O22
Molecular Formula
C34H28O22
Num Rotatable Bonds
9
Num Rotatable Bonds
13
Molecular Polar Surface Area
377
Fda Maximum Daily Dose (Fdamdd)
0.003
Quantitative Estimate Of Drug Likeness（Qed）
0.063